Nunthaboot, Nadtanet; Pianwanit, Somsak; Parasuk, Vudhichai; Ebalunode, Jerry O.; Briggs, James M.; Kokpol, Sirirat
2007-01-01
Human immunodeficiency virus (HIV)-1 integrase (IN) is an attractive target for development of acquired immunodeficiency syndrome chemotherapy. In this study, conventional and coupled quantum mechanical and molecular mechanical (QM/MM) molecular dynamics (MD) simulations of HIV-1 IN complexed with 5CITEP (IN-5CITEP) were carried out. In addition to differences in the bound position of 5CITEP, significant differences at the two levels of theory were observed in the metal coordination geometry and the areas involving residues 116–119 and 140–166. In the conventional MD simulation, the coordination of Mg2+ was found to be a near-perfect octahedral geometry whereas a distorted octahedral complex was observed in QM/MM. All of the above reasons lead to a different pattern of protein-ligand salt link formation that was not observed in the classical MD simulation. Furthermore to provide a theoretical understanding of inhibition mechanisms of 5CITEP and its derivative (DKA), hybrid QM/MM MD simulations of the two complexes (IN-5CITEP and IN-DKA) have been performed. The results reveal that areas involving residues 60–68, 116–119, and 140–149 were substantially different among the two systems. The two systems show similar pattern of metal coordination geometry, i.e., a distorted octahedron. In IN-DKA, both OD1 and OD2 of Asp-64 coordinate the Mg2+ in a monodentate fashion whereas only OD1 is chelated to the metal as observed in IN-5CITEP. The high potency of DKA as compared to 5CITEP is supported by a strong salt link formed between its carboxylate moiety and the ammonium group of Lys-159. Detailed comparisons between HIV-1 IN complexed with DKA and with 5CITEP provide information about ligand structure effects on protein-ligand interactions in particular with the Lys-159. This is useful for the design of new selective HIV-1 IN inhibitors. PMID:17693479
Giese, Timothy J; York, Darrin M
2016-06-14
A new approach for performing Particle Mesh Ewald in ab initio quantum mechanical/molecular mechanical (QM/MM) simulations with extended atomic orbital basis sets is presented. The new approach, the Ambient-Potential Composite Ewald (CEw) method, does not perform the QM/MM interaction with Mulliken charges nor electrostatically fit charges. Instead the nuclei and electron density interact directly with the MM environment, but in a manner that avoids the use of dense Fourier transform grids. By performing the electrostatics with the underlying QM density, the CEw method avoids self-consistent field instabilities that have been encountered with simple charge mapping procedures. Potential of mean force (PMF) profiles of the p-nitrophenyl phosphate dissociation reaction in explicit solvent are computed from PBE0/6-31G* QM/MM molecular dynamics simulations with various electrostatic protocols. The CEw profiles are shown to be stable with respect to real-space Ewald cutoff, whereas the PMFs computed from truncated and switched electrostatics produce artifacts. PBE0/6-311G**, AM1/d-PhoT, and DFTB2 QM/MM simulations are performed to generate two-dimensional PMF profiles of the phosphoryl transesterification reactions with ethoxide and phenoxide leaving groups. The semiempirical models incorrectly produce a concerted ethoxide mechanism, whereas PBE0 correctly produces a stepwise mechanism. The ab initio reaction barriers agree more closely to experiment than the semiempirical models. The failure of Mulliken-charge QM/MM-Ewald is analyzed. PMID:27171914
Moreira, Cátia; Ramos, Maria J; Fernandes, Pedro Alexandrino
2016-06-27
This paper is devoted to the understanding of the reaction mechanism of mycobacterium tuberculosis glutamine synthetase (mtGS) with atomic detail, using computational quantum mechanics/molecular mechanics (QM/MM) methods at the ONIOM M06-D3/6-311++G(2d,2p):ff99SB//B3LYP/6-31G(d):ff99SB level of theory. The complete reaction undergoes a three-step mechanism: the spontaneous transfer of phosphate from ATP to glutamate upon ammonium binding (ammonium quickly loses a proton to Asp54), the attack of ammonia on phosphorylated glutamate (yielding protonated glutamine), and the deprotonation of glutamine by the leaving phosphate. This exothermic reaction has an activation free energy of 21.5 kcal mol(-1) , which is consistent with that described for Escherichia coli glutamine synthetase (15-17 kcal mol(-1) ). The participating active site residues have been identified and their role and energy contributions clarified. This study provides an insightful atomic description of the biosynthetic reaction that takes place in this enzyme, opening doors for more accurate studies for developing new anti-tuberculosis therapies. PMID:27225077
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
McGrath, Matthew J; Kuo, I-F Will; Hayashi, Shigehiko; Takada, Shoji
2013-06-19
Kinesin is a molecular motor that hydrolyzes adenosine triphosphate (ATP) and moves along microtubules against load. While motility and atomic structures have been well-characterized for various members of the kinesin family, not much is known about ATP hydrolysis inside the active site. Here, we study ATP hydrolysis mechanisms in the kinesin-5 protein Eg5 by using combined quantum mechanics/molecular mechanics metadynamics simulations. Approximately 200 atoms at the catalytic site are treated by a dispersion-corrected density functional and, in total, 13 metadynamics simulations are performed with their cumulative time reaching ~0.7 ns. Using the converged runs, we compute free energy surfaces and obtain a few hydrolysis pathways. The pathway with the lowest free energy barrier involves a two-water chain and is initiated by the Pγ-Oβ dissociation concerted with approach of the lytic water to PγO3-. This immediately induces a proton transfer from the lytic water to another water, which then gives a proton to the conserved Glu270. Later, the proton is transferred back from Glu270 to HPO(4)2- via another hydrogen-bonded chain. We find that the reaction is favorable when the salt bridge between Glu270 in switch II and Arg234 in switch I is transiently broken, which facilitates the ability of Glu270 to accept a proton. When ATP is placed in the ADP-bound conformation of Eg5, the ATP-Mg moiety is surrounded by many water molecules and Thr107 blocks the water chain, which together make the hydrolysis reaction less favorable. The observed two-water chain mechanisms are rather similar to those suggested in two other motors, myosin and F1-ATPase, raising the possibility of a common mechanism. PMID:23751065
The Role of Gln61 in HRas GTP Hydrolysis: A Quantum Mechanics/Molecular Mechanics Study
Martín-García, Fernando; Mendieta-Moreno, Jesús Ignacio; López-Viñas, Eduardo; Gómez-Puertas, Paulino; Mendieta, Jesús
2012-01-01
Activation of the water molecule involved in GTP hydrolysis within the HRas⋅RasGAP system is analyzed using a tailored approach based on hybrid quantum mechanics/molecular mechanics (QM/MM) simulation. A new path emerges: transfer of a proton from the attacking water molecule to a second water molecule, then a different proton is transferred from this second water molecule to the GTP. Gln61 will stabilize the transient OH− and H3O+ molecules thus generated. This newly proposed mechanism was generated by using, for the first time to our knowledge, the entire HRas-RasGAP protein complex in a QM/MM simulation context. It also offers a rational explanation for previous experimental results regarding the decrease of GTPase rate found in the HRas Q61A mutant and the increase exhibited by the HRas Q61E mutant. PMID:22225809
Rosta, Edina; Nowotny, Marcin; Yang, Wei; Hummer, Gerhard
2011-06-15
We use quantum mechanics/molecular mechanics simulations to study the cleavage of the ribonucleic acid (RNA) backbone catalyzed by ribonuclease H. This protein is a prototypical member of a large family of enzymes that use two-metal catalysis to process nucleic acids. By combining Hamiltonian replica exchange with a finite-temperature string method, we calculate the free energy surface underlying the RNA-cleavage reaction and characterize its mechanism. We find that the reaction proceeds in two steps. In a first step, catalyzed primarily by magnesium ion A and its ligands, a water molecule attacks the scissile phosphate. Consistent with thiol-substitution experiments, a water proton is transferred to the downstream phosphate group. The transient phosphorane formed as a result of this nucleophilic attack decays by breaking the bond between the phosphate and the ribose oxygen. In the resulting intermediate, the dissociated but unprotonated leaving group forms an alkoxide coordinated to magnesium ion B. In a second step, the reaction is completed by protonation of the leaving group, with a neutral Asp132 as a likely proton donor. The overall reaction barrier of ∼15 kcal mol(-1), encountered in the first step, together with the cost of protonating Asp132, is consistent with the slow measured rate of ∼1-100/min. The two-step mechanism is also consistent with the bell-shaped pH dependence of the reaction rate. The nonmonotonic relative motion of the magnesium ions along the reaction pathway agrees with X-ray crystal structures. Proton-transfer reactions and changes in the metal ion coordination emerge as central factors in the RNA-cleavage reaction. PMID:21539371
A density-based adaptive quantum mechanical/molecular mechanical method.
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
Quantum mechanical/molecular mechanical (QM/MM) docking: an evaluation for known test systems
NASA Astrophysics Data System (ADS)
Beierlein, Frank; Lanig, Harald; Schürer, Gudrun; Horn, Anselm H. C.; Clark, Timothy
A combined quantum mechanical/molecular mechanical (QM/MM) docking approach for the investigation of protein-inhibitor complexes is presented. Starting points for QM/MM optimizations are generated with AutoDock. The subsequent semiempirical AM1 QM/MM optimization of the complex obtained by the docking procedure gives a more detailed description of the binding mode and the electronic properties of the ligand. As we use a flexible protein environment in the QM/MM optimizations, we are able to simulate limited structural changes of the enzyme upon binding a ligand, even within a simple geometry optimization. The method was validated using a set of structurally known protein-inhibitor complexes, whose crystallographic data were taken from the Protein Data Bank. In addition to protein structures taken directly from complexes with the inhibitors, structures of uncomplexed HIV-1-protease and thrombin were also used successfully for QM/MM docking experiments. By comparing the resulting structures with those obtained using protein structures from protein-inhibitor complexes, we find that the method is able to simulate the effect of the induced fit when a simple optimization is adequate to reproduce the protein movement. Describing the ligand quantum mechanically gives a detailed view of its electronic properties, for example its polarization within the active site of the enzyme. This study suggests strongly that a QM/MM molecular dynamics approach will be able to simulate the induced fit in general cases.
Computing pKa Values with a Mixing Hamiltonian Quantum Mechanical/Molecular Mechanical Approach.
Liu, Yang; Fan, Xiaoli; Jin, Yingdi; Hu, Xiangqian; Hu, Hao
2013-09-10
Accurate computation of the pKa value of a compound in solution is important but challenging. Here, a new mixing quantum mechanical/molecular mechanical (QM/MM) Hamiltonian method is developed to simulate the free-energy change associated with the protonation/deprotonation processes in solution. The mixing Hamiltonian method is designed for efficient quantum mechanical free-energy simulations by alchemically varying the nuclear potential, i.e., the nuclear charge of the transforming nucleus. In pKa calculation, the charge on the proton is varied in fraction between 0 and 1, corresponding to the fully deprotonated and protonated states, respectively. Inspired by the mixing potential QM/MM free energy simulation method developed previously [H. Hu and W. T. Yang, J. Chem. Phys. 2005, 123, 041102], this method succeeds many advantages of a large class of λ-coupled free-energy simulation methods and the linear combination of atomic potential approach. Theory and technique details of this method, along with the calculation results of the pKa of methanol and methanethiol molecules in aqueous solution, are reported. The results show satisfactory agreement with the experimental data. PMID:26592414
Altun, Ahmet; Yokoyama, Shozo; Morokuma, Keiji
2008-01-01
The protein environments surrounding the retinal tune electronic absorption maximum from 350 to 630 nm. Hybrid quantum mechanical/molecular mechanical (QM/MM) methods can be used in calculating excitation energies of retinal in its native protein environments and in studying the molecular basis of spectral tuning. We hereby review recent QM/MM results on the phototransduction of bovine rhodopsin, bacteriorhodopsin, sensory rhodopsin II, nonretinal photoactive yellow protein and their mutants. PMID:18331400
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
Quantum mechanics/molecular mechanics study of oxygen binding in hemocyanin.
Saito, Toru; Thiel, Walter
2014-05-15
We report a combined quantum mechanics/molecular mechanics (QM/MM) study on the mechanism of reversible dioxygen binding in the active site of hemocyanin (Hc). The QM region is treated by broken-symmetry density functional theory (DFT) with spin projection corrections. The X-ray structures of deoxygenated (deoxyHc) and oxygenated (oxyHc) hemocyanin are well reproduced by QM/MM geometry optimizations. The computed relative energies strongly depend on the chosen density functional. They are consistent with the available thermodynamic data for oxygen binding in hemocyanin and in synthetic model complexes when the BH&HLYP hybrid functional with 50% Hartree-Fock exchange is used. According to the QM(BH&HLYP)/MM results, the reaction proceeds stepwise with two sequential electron transfer (ET) processes in the triplet state followed by an intersystem crossing to the singlet product. The first ET step leads to a nonbridged superoxo CuB(II)-O2(•-) intermediate via a low-barrier transition state. The second ET step is even more facile and yields a side-on oxyHc complex with the characteristic Cu2O2 butterfly core, accompanied by triplet-singlet intersystem crossing. The computed barriers are very small so that the two ET processes are expected to very rapid and nearly simultaneous. PMID:24762083
Gherman, Benjamin F.; Lippard, Stephen J.; Friesner, Richard A.
2005-01-26
The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. Using broken-symmetry unrestricted density functional theory quantum mechanical (QM) methods in concert with mixed quantum mechanics/molecular mechanics (QM/MM) methods, the hydroxylation of methane and substituted methanes by intermediate Q in methane monooxygenase hydroxylase (MMOH) has been quantitatively modeled. This protocol allows the protein environment to be included throughout the calculations and its effects (electrostatic, van der Waals, strain) upon the reaction to be accurately evaluated. With the current results, recent kinetic data for CH₃X (X ) H, CH₃, OH, CN, NO₂) substrate hydroxylation in MMOH (Ambundo, E. A.; Friesner, R. A.; Lippard, S. J. J. Am. Chem. Soc. 2002, 124, 8770-8771) can be rationalized. Results for methane, which provide a quantitative test of the protocol, including a substantial kinetic isotope effect (KIE), are in reasonable agreement with experiment. Specific features of the interaction of each of the substrates with MMO are illuminated by the QM/MM modeling, and the resulting effects upon substrate binding are quantitatively incorporated into the calculations. The results as a whole point to the success of the QM/MM methodology and enhance our understanding of MMOH catalytic chemistry. We also identify systematic errors in the evaluation of the free energy of binding of the Michaelis complexes of the substrates, which most likely arise from inadequate sampling and/or the use of harmonic approximations to evaluate the entropy of the complex. More sophisticated sampling methods will be required to achieve greater accuracy in this aspect of the calculation.
A quantum-mechanics molecular-mechanics scheme for extended systems
NASA Astrophysics Data System (ADS)
Hunt, Diego; Sanchez, Veronica M.; Scherlis, Damián A.
2016-08-01
We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car–Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation the MM atoms are considered as additional QM ions having fractional charges of either sign, which provides conceptual and computational simplicity by exploiting the machinery already existing in planewave codes to deal with electrostatics in periodic boundary conditions. With this strategy, both the QM and MM regions are contained in the same supercell, which determines the periodicity for the whole system. Thus, while this method is not meant to compete with non-periodic QM-MM schemes able to handle extremely large but finite MM regions, it is shown that for periodic systems of a few hundred atoms, our approach provides substantial savings in computational times by treating classically a fraction of the particles. The performance and accuracy of the method is assessed through the study of energetic, structural, and dynamical aspects of the water dimer and of the aqueous bulk phase. Finally, the QM-MM scheme is applied to the computation of the vibrational spectra of water layers adsorbed at the TiO2 anatase (1 0 1) solid–liquid interface. This investigation suggests that the inclusion of a second monolayer of H2O molecules is sufficient to induce on the first adsorbed layer, a vibrational dynamics similar to that taking place in the presence of an aqueous environment. The present QM-MM scheme appears as a very interesting tool to efficiently perform molecular dynamics simulations of complex condensed matter systems, from solutions to nanoconfined fluids to different kind of interfaces.
2012-01-01
Soluble epoxide hydrolase (sEH) is an enzyme involved in drug metabolism that catalyzes the hydrolysis of epoxides to form their corresponding diols. sEH has a broad substrate range and shows high regio- and enantioselectivity for nucleophilic ring opening by Asp333. Epoxide hydrolases therefore have potential synthetic applications. We have used combined quantum mechanics/molecular mechanics (QM/MM) umbrella sampling molecular dynamics (MD) simulations (at the AM1/CHARMM22 level) and high-level ab initio (SCS-MP2) QM/MM calculations to analyze the reactions, and determinants of selectivity, for two substrates: trans-stilbene oxide (t-SO) and trans-diphenylpropene oxide (t-DPPO). The calculated free energy barriers from the QM/MM (AM1/CHARMM22) umbrella sampling MD simulations show a lower barrier for phenyl attack in t-DPPO, compared with that for benzylic attack, in agreement with experiment. Activation barriers in agreement with experimental rate constants are obtained only with the highest level of QM theory (SCS-MP2) used. Our results show that the selectivity of the ring-opening reaction is influenced by several factors, including proximity to the nucleophile, electronic stabilization of the transition state, and hydrogen bonding to two active site tyrosine residues. The protonation state of His523 during nucleophilic attack has also been investigated, and our results show that the protonated form is most consistent with experimental findings. The work presented here illustrates how determinants of selectivity can be identified from QM/MM simulations. These insights may also provide useful information for the design of novel catalysts for use in the synthesis of enantiopure compounds. PMID:22280021
A quantum-mechanics molecular-mechanics scheme for extended systems.
Hunt, Diego; Sanchez, Veronica M; Scherlis, Damián A
2016-08-24
We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation the MM atoms are considered as additional QM ions having fractional charges of either sign, which provides conceptual and computational simplicity by exploiting the machinery already existing in planewave codes to deal with electrostatics in periodic boundary conditions. With this strategy, both the QM and MM regions are contained in the same supercell, which determines the periodicity for the whole system. Thus, while this method is not meant to compete with non-periodic QM-MM schemes able to handle extremely large but finite MM regions, it is shown that for periodic systems of a few hundred atoms, our approach provides substantial savings in computational times by treating classically a fraction of the particles. The performance and accuracy of the method is assessed through the study of energetic, structural, and dynamical aspects of the water dimer and of the aqueous bulk phase. Finally, the QM-MM scheme is applied to the computation of the vibrational spectra of water layers adsorbed at the TiO2 anatase (1 0 1) solid-liquid interface. This investigation suggests that the inclusion of a second monolayer of H2O molecules is sufficient to induce on the first adsorbed layer, a vibrational dynamics similar to that taking place in the presence of an aqueous environment. The present QM-MM scheme appears as a very interesting tool to efficiently perform molecular dynamics simulations of complex condensed matter systems, from solutions to nanoconfined fluids to different kind of interfaces. PMID:27352028
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.
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
Valiev, Marat; Yang, Jie; Adams, Joseph; Taylor, Susan S.; Weare, John H.
2007-11-29
Protein kinases catalyze the transfer of the γ-phosphoryl group from ATP, a key regulatory process governing signalling pathways in eukaryotic cells. The structure of the active site in these enzymes is highly conserved implying common catalytic mechanism. In this work we investigate the reaction process in cAPK protein kinase (PKA) using a combined quantum mechanics and molecular mechanics approach. The novel computational features of our work include reaction pathway determination with nudged elastic band methodology and calculation of free energy profiles of the reaction process taking into account finite temperature fluctuations of the protein environment. We find that the transfer of the γ-phosphoryl group in the protein environment is an exothermic reaction with the reaction barrier of 15 kcal/mol.
Zhang, Xiaodong; Bruice, Thomas C.
2006-01-01
The mechanism of DNA cytosine-5-methylation catalyzed by the bacterial M.HhaI enzyme has been considered as a stepwise nucleophilic addition of Cys-81-S− to cytosine C6 followed by C5 nucleophilic replacement of the methyl of S-adenosyl-l-methionine to produce 5-methyl-6-Cys-81-S-5,6-dihydrocytosine. In this study, we show that the reaction is concerted from a series of energy calculations by using the quantum mechanical/molecular mechanical hybrid method. Deprotonation of 5-methyl-6-Cys-81-S-5,6-dihydrocytosine and expulsion of Cys-81-S− provides the product DNA 5-methylcytosine. A required base catalyst for this deprotonation is not available as a member of the active site structure. A water channel between the active site and bulk water allows entrance of solvent to the active site. Hydroxide at 10−7 mole fraction (pH = 7) is shown to be sufficient for the required catalysis. We also show that Glu-119-CO2H can divert the reaction by protonating cytosine N3 when Cys-81-S− attacks cytosine, to form the 6-Cys-81-S-3-hydrocytosine. The reactants and 6-Cys-81-S-3-hydrocytosine product are in rapid equilibrium, and this explains the observed hydrogen exchange of cytosine with solvent. PMID:16606828
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
Smith, Adam J. T.; Li, Ying; Houk, K. N.
2011-01-01
The mechanisms of enzyme-catalyzed phosphate transfer and hydrolysis reactions are of great interest due to their importance and abundance in biochemistry. The reaction may proceed in a stepwise fashion, with either a pentavalent phosphorane or a metaphosphate anion intermediate, or by a concerted SN2 mechanism. Despite much theoretical work focused on a few key enzymes, a consensus for the mechanism has not been reached, and examples of all three possibilities have been demonstrated. We have investigated the mechanism of human uridine-cytidine kinase 2 (UCK2, EC 2.7.1.48), which catalyzes the transfer of a phosphate group from ATP to the ribose 5′-hydroxyl of cytidine and uridine. UCK2 is normally expressed in human placenta, but is overexpressed in certain cancer cells, where it is responsible for activating a class of antitumor prodrugs. The UCK2 mechanism was investigated by generating a 2D potential energy surface as a function of the P–O bonds forming and breaking, with energies calculated using a quantum mechanics/molecular mechanics potential (B3LYP/6–31G(d):AMBER). The mechanism of phosphate transfer is shown to be concerted, and is accompanied by concerted proton transfer from the 5′-hydroxyl to a conserved active site aspartic acid that serves as a catalytic base. The calculated barrier for this reaction is 15.1 kcal/mol, in relatively good agreement with the experimental barrier of 17.5 kcal/mol. The interactions of the enzyme active site with the reactant, transition state, and product are examined for their implications on the design of anticancer prodrugs or positron emission tomography (PET) reporter probes for this enzyme. PMID:19532987
NASA Astrophysics Data System (ADS)
Zeng, Xiancheng; Hu, Hao; Hu, Xiangqian; Cohen, Aron J.; Yang, Weitao
2008-03-01
Electron transfer (ET) reactions are one of the most important processes in chemistry and biology. Because of the quantum nature of the processes and the complicated roles of the solvent, theoretical study of ET processes is challenging. To simulate ET processes at the electronic level, we have developed an efficient density functional theory (DFT) quantum mechanical (QM)/molecular mechanical (MM) approach that uses the fractional number of electrons as the order parameter to calculate the redox free energy of ET reactions in solution. We applied this method to study the ET reactions of the aqueous metal complexes Fe(H2O)62+/3+ and Ru(H2O)62+/3+. The calculated oxidation potentials, 5.82 eV for Fe(II/III) and 5.14 eV for Ru(II/III), agree well with the experimental data, 5.50 and 4.96 eV, for iron and ruthenium, respectively. Furthermore, we have constructed the diabatic free energy surfaces from histogram analysis based on the molecular dynamics trajectories. The resulting reorganization energy and the diabatic activation energy also show good agreement with experimental data. Our calculations show that using the fractional number of electrons (FNE) as the order parameter in the thermodynamic integration process leads to efficient sampling and validate the ab initio QM/MM approach in the calculation of redox free energies.
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.
NASA Astrophysics Data System (ADS)
Liu, Haiyan; Lu, Zhenyu; Cisneros, G. Andrés; Yang, Weitao
2004-07-01
The determination of reaction paths for enzyme systems remains a great challenge for current computational methods. In this paper we present an efficient method for the determination of minimum energy reaction paths with the ab initio quantum mechanical/molecular mechanical approach. Our method is based on an adaptation of the path optimization procedure by Ayala and Schlegel for small molecules in gas phase, the iterative quantum mechanical/molecular mechanical (QM/MM) optimization method developed earlier in our laboratory and the introduction of a new metric defining the distance between different structures in the configuration space. In this method we represent the reaction path by a discrete set of structures. For each structure we partition the atoms into a core set that usually includes the QM subsystem and an environment set that usually includes the MM subsystem. These two sets are optimized iteratively: the core set is optimized to approximate the reaction path while the environment set is optimized to the corresponding energy minimum. In the optimization of the core set of atoms for the reaction path, we introduce a new metric to define the distances between the points on the reaction path, which excludes the soft degrees of freedom from the environment set and includes extra weights on coordinates describing chemical changes. Because the reaction path is represented by discrete structures and the optimization for each can be performed individually with very limited coupling, our method can be executed in a natural and efficient parallelization, with each processor handling one of the structures. We demonstrate the applicability and efficiency of our method by testing it on two systems previously studied by our group, triosephosphate isomerase and 4-oxalocrotonate tautomerase. In both cases the minimum energy paths for both enzymes agree with the previously reported paths.
2015-01-01
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
Lonsdale, Richard; Fort, Rachel M; Rydberg, Patrik; Harvey, Jeremy N; Mulholland, Adrian J
2016-06-20
The mechanism of cytochrome P450(CYP)-catalyzed hydroxylation of primary amines is currently unclear and is relevant to drug metabolism; previous small model calculations have suggested two possible mechanisms: direct N-oxidation and H-abstraction/rebound. We have modeled the N-hydroxylation of (R)-mexiletine in CYP1A2 with hybrid quantum mechanics/molecular mechanics (QM/MM) methods, providing a more detailed and realistic model. Multiple reaction barriers have been calculated at the QM(B3LYP-D)/MM(CHARMM27) level for the direct N-oxidation and H-abstraction/rebound mechanisms. Our calculated barriers indicate that the direct N-oxidation mechanism is preferred and proceeds via the doublet spin state of Compound I. Molecular dynamics simulations indicate that the presence of an ordered water molecule in the active site assists in the binding of mexiletine in the active site, but this is not a prerequisite for reaction via either mechanism. Several active site residues play a role in the binding of mexiletine in the active site, including Thr124 and Phe226. This work reveals key details of the N-hydroxylation of mexiletine and further demonstrates that mechanistic studies using QM/MM methods are useful for understanding drug metabolism. PMID:27064685
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.
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.
NASA Astrophysics Data System (ADS)
De Visser, Sam; Quesne, Matthew; Ward, Richard
2013-12-01
Cysteine protease enzymes are important for human physiology and catalyze key protein degradation pathways. These enzymes react via a nucleophilic reaction mechanism that involves a cysteine residue and the proton of a proximal histidine. Particularly efficient inhibitors of these enzymes are nitrile-based, however, the details of the catalytic reaction mechanism currently are poorly understood. To gain further insight into the inhibition of these molecules, we have performed a combined density functional theory and quantum mechanics/molecular mechanics study on the reaction of a nitrile-based inhibitor with the enzyme active site amino acids. We show here that small perturbations to the inhibitor structure can have dramatic effects on the catalysis and inhibition processes. Thus, we investigated a range of inhibitor templates and show that specific structural changes reduce the inhibitory efficiency by several orders of magnitude. Moreover, as the reaction takes place on a polar surface, we find strong differences between the DFT and QM/MM calculated energetics. In particular, the DFT model led to dramatic distortions from the starting structure and the convergence to a structure that would not fit the enzyme active site. In the subsequent QM/MM study we investigated the use of mechanical versus electronic embedding on the kinetics, thermodynamics and geometries along the reaction mechanism. We find minor effects on the kinetics of the reaction but large geometric and thermodynamics differences as a result of inclusion of electronic embedding corrections. The work here highlights the importance of model choice in the investigation of this biochemical reaction mechanism.
2015-01-01
The hepatitis delta virus (HDV) ribozyme catalyzes a self-cleavage reaction using a combination of nucleobase and metal ion catalysis. Both divalent and monovalent ions can catalyze this reaction, although the rate is slower with monovalent ions alone. Herein, we use quantum mechanical/molecular mechanical (QM/MM) free energy simulations to investigate the mechanism of this ribozyme and to elucidate the roles of the catalytic metal ion. With Mg2+ at the catalytic site, the self-cleavage mechanism is observed to be concerted with a phosphorane-like transition state and a free energy barrier of ∼13 kcal/mol, consistent with free energy barrier values extrapolated from experimental studies. With Na+ at the catalytic site, the mechanism is observed to be sequential, passing through a phosphorane intermediate, with free energy barriers of 2–4 kcal/mol for both steps; moreover, proton transfer from the exocyclic amine of protonated C75 to the nonbridging oxygen of the scissile phosphate occurs to stabilize the phosphorane intermediate in the sequential mechanism. To explain the slower rate observed experimentally with monovalent ions, we hypothesize that the activation of the O2′ nucleophile by deprotonation and orientation is less favorable with Na+ ions than with Mg2+ ions. To explore this hypothesis, we experimentally measure the pKa of O2′ by kinetic and NMR methods and find it to be lower in the presence of divalent ions rather than only monovalent ions. The combined theoretical and experimental results indicate that the catalytic Mg2+ ion may play three key roles: assisting in the activation of the O2′ nucleophile, acidifying the general acid C75, and stabilizing the nonbridging oxygen to prevent proton transfer to it. PMID:24383543
Ganguly, Abir; Thaplyal, Pallavi; Rosta, Edina; Bevilacqua, Philip C; Hammes-Schiffer, Sharon
2014-01-29
The hepatitis delta virus (HDV) ribozyme catalyzes a self-cleavage reaction using a combination of nucleobase and metal ion catalysis. Both divalent and monovalent ions can catalyze this reaction, although the rate is slower with monovalent ions alone. Herein, we use quantum mechanical/molecular mechanical (QM/MM) free energy simulations to investigate the mechanism of this ribozyme and to elucidate the roles of the catalytic metal ion. With Mg(2+) at the catalytic site, the self-cleavage mechanism is observed to be concerted with a phosphorane-like transition state and a free energy barrier of ∼13 kcal/mol, consistent with free energy barrier values extrapolated from experimental studies. With Na(+) at the catalytic site, the mechanism is observed to be sequential, passing through a phosphorane intermediate, with free energy barriers of 2-4 kcal/mol for both steps; moreover, proton transfer from the exocyclic amine of protonated C75 to the nonbridging oxygen of the scissile phosphate occurs to stabilize the phosphorane intermediate in the sequential mechanism. To explain the slower rate observed experimentally with monovalent ions, we hypothesize that the activation of the O2' nucleophile by deprotonation and orientation is less favorable with Na(+) ions than with Mg(2+) ions. To explore this hypothesis, we experimentally measure the pKa of O2' by kinetic and NMR methods and find it to be lower in the presence of divalent ions rather than only monovalent ions. The combined theoretical and experimental results indicate that the catalytic Mg(2+) ion may play three key roles: assisting in the activation of the O2' nucleophile, acidifying the general acid C75, and stabilizing the nonbridging oxygen to prevent proton transfer to it. PMID:24383543
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.
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.
Mayes, Heather B; Tian, Jianhui; Nolte, Michael W; Shanks, Brent H; Beckham, Gregg T; Gnanakaran, S; Broadbelt, Linda J
2014-02-27
In the last several decades, significant efforts have been conducted to understand the fundamental reactivity of glucose derived from plant biomass in various chemical environments for conversion to renewable fuels and chemicals. For reactions of glucose in water, it is known that inorganic salts naturally present in biomass alter the product distribution in various deconstruction processes. However, the molecular-level interactions of alkali metal ions and glucose are unknown. These interactions are of physiological interest as well, for example, as they relate to cation-glucose cotransport. Here, we employ quantum mechanics (QM) to understand the interaction of a prevalent alkali metal, sodium, with glucose from a structural and thermodynamic perspective. The effect on β-glucose is subtle: a sodium ion perturbs bond lengths and atomic partial charges less than rotating a hydroxymethyl group. In contrast, the presence of a sodium ion significantly perturbs the partial charges of α-glucose anomeric and ring oxygens. Molecular dynamics (MD) simulations provide dynamic sampling in explicit water, and both the QM and the MD results show that sodium ions associate at many positions with respect to glucose with reasonably equivalent propensity. This promiscuous binding nature of Na(+) suggests that computational studies of glucose reactions in the presence of inorganic salts need to ensure thorough sampling of the cation positions, in addition to sampling glucose rotamers. The effect of NaCl on the relative populations of the anomers is experimentally quantified with light polarimetry. These results support the computational findings that Na(+) interacts similarly with α- and β-glucose. PMID:24308866
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.
Sgrignani, Jacopo; Grazioso, Giovanni; De Amici, Marco
2016-09-13
The fast and constant development of drug resistant bacteria represents a serious medical emergency. To overcome this problem, the development of drugs with new structures and modes of action is urgently needed. In this work, we investigated, at the atomistic level, the mechanisms of hydrolysis of Meropenem by OXA-23, a class D β-lactamase, combining unbiased classical molecular dynamics and umbrella sampling simulations with classical force field-based and quantum mechanics/molecular mechanics potentials. Our calculations provide a detailed structural and dynamic picture of the molecular steps leading to the formation of the Meropenem-OXA-23 covalent adduct, the subsequent hydrolysis, and the final release of the inactive antibiotic. In this mechanistic framework, the predicted activation energy is in good agreement with experimental kinetic measurements, validating the expected reaction path. PMID:27534275
Hybrid Quantum Mechanical/Molecular Mechanics Study of the SN2 Reaction of CH3Cl+OH- in Water
Yin, Hongyun; Wang, Dunyou; Valiev, Marat
2011-11-03
The SN2 mechanism for the reaction of CH3Cl + OH- in aqueous solution was investigated using combined quantum mechanical and molecular mechanics methodology. We analyzed structures of reactant, transition and product states along the reaction pathway. The free energy profile was calculated using the multi-layered representation with the DFT and CCSD(T) level of theory for the quantum-mechanical description of the reactive region. Our results show that the aqueous environment has a significant impact on the reaction process. We find that solvation energy contribution raises the reaction barrier by ~18.9 kcal/mol and the reaction free energy by ~24.5 kcal/mol. The presence of the solvent also induces perturbations in the electronic structure of the solute leading to an increase of 3.5 kcal/mol for the reaction barrier and a decrease of 5.6 kcal/mol for the reaction free energy respectively. Combining the results of two previous calculation results on CHCl3 + OH- and CH2Cl2 + OH- reactions in water, we demonstrate that increase in the chlorination of the methyl group (from CH3Cl to CHCl3) is accompanied by the decrease in the free energy reaction barrier, with the CH3Cl + OH- having the largest barrier among the three reactions.
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
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
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
Le, Quang Anh Tuan; Kim, Seonghoon; Chang, Rakwoo; Kim, Yong Hwan
2015-07-30
Serum paraoxonase 1 (PON1) is a versatile enzyme for the hydrolysis of various substrates (e.g., lactones, phosphotriesters) and for the formation of a promising chemical platform γ-valerolactone. Elucidation of the PON1-catalyzed lactonase reaction mechanism is very important for understanding the enzyme function and for engineering this enzyme for specific applications. Kinetic study and hybrid quantum mechanics/molecular mechanics (QM/MM) method were used to investigate the PON1-catalyzed lactonase reaction of γ-butyrolactone (GBL) and (R)-γ-valerolactone (GVL). The activation energies obtained from the QM/MM calculations were in good agreement with the experiments. Interestingly, the QM/MM energy barriers at MP2/3-21G(d,p) level for the lactonase of GVL and GBL were respectively 14.3-16.2 and 11.5-13.1 kcal/mol, consistent with the experimental values (15.57 and 14.73 kcal/mol derived from respective kcat values of 36.62 and 147.21 s(-1)). The QM/MM energy barriers at MP2/6-31G(d) and MP2/6-31G(d,p) levels were also in relatively good agreements with the experiments. Importantly, the difference in the QM/MM energy barriers at MP2 level with all investigated basis sets for the lactonase of GVL and GBL were in excellent agreement with the experiments (0.9-3.1 and 0.8 kcal/mol, respectively). A detailed mechanism for the PON1-catalyzed lactonase reaction was also proposed in this study. PMID:26146888
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
Ferenczy, György G
2013-04-01
Mixed quantum mechanics/quantum mechanics (QM/QM) and quantum mechanics/molecular mechanics (QM/MM) methods make computations feasible for extended chemical systems by separating them into subsystems that are treated at different level of sophistication. In many applications, the subsystems are covalently bound and the use of frozen localized orbitals at the boundary is a possible way to separate the subsystems and to ensure a sensible description of the electronic structure near to the boundary. A complication in these methods is that orthogonality between optimized and frozen orbitals has to be warranted and this is usually achieved by an explicit orthogonalization of the basis set to the frozen orbitals. An alternative to this approach is proposed by calculating the wave-function from the Huzinaga equation that guaranties orthogonality to the frozen orbitals without basis set orthogonalization. The theoretical background and the practical aspects of the application of the Huzinaga equation in mixed methods are discussed. Forces have been derived to perform geometry optimization with wave-functions from the Huzinaga equation. Various properties have been calculated by applying the Huzinaga equation for the central QM subsystem, representing the environment by point charges and using frozen strictly localized orbitals to connect the subsystems. It is shown that a two to three bond separation of the chemical or physical event from the frozen bonds allows a very good reproduction (typically around 1 kcal/mol) of standard Hartree-Fock-Roothaan results. The proposed scheme provides an appropriate framework for mixed QM/QM and QM/MM methods. PMID:23281055
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.
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.
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
NASA Astrophysics Data System (ADS)
Akin-Ojo, Omololu; Song, Yang; Wang, Feng
2008-08-01
A new method called adaptive force matching (AFM) has been developed that is capable of producing high quality force fields for condensed phase simulations. This procedure involves the parametrization of force fields to reproduce ab initio forces obtained from condensed phase quantum-mechanics/molecular-mechanics (QM/MM) calculations. During the procedure, the MM part of the QM/MM is iteratively improved so as to approach ab initio quality. In this work, the AFM method has been tested to parametrize force fields for liquid water so that the resulting force fields reproduce forces calculated using the ab initio MP2 and the Kohn-Sham density functional theory with the Becke-Lee-Yang-Parr (BLYP) and Becke three-parameter LYP (B3LYP) exchange correlation functionals. The AFM force fields generated in this work are very simple to evaluate and are supported by most molecular dynamics (MD) codes. At the same time, the quality of the forces predicted by the AFM force fields rivals that of very expensive ab initio calculations and are found to successfully reproduce many experimental properties. The site-site radial distribution functions (RDFs) obtained from MD simulations using the force field generated from the BLYP functional through AFM compare favorably with the previously published RDFs from Car-Parrinello MD simulations with the same functional. Technical aspects of AFM such as the optimal QM cluster size, optimal basis set, and optimal QM method to be used with the AFM procedure are discussed in this paper.
NASA Astrophysics Data System (ADS)
Porro, Cristina S.; Sutcliffe, Michael J.; de Visser, Sam P.
2009-06-01
The cytochromes P450 are ubiquitous enzymes that are involved in key metabolizing processes in the body through the monoxygenation of substrates; however, their active oxidant is elusive. There have been reports that implicate that two oxidants, namely, the iron(IV)-oxo porphyrin cation radical (compound I) and the iron(III)-hydroperoxo complex (compound 0), both act as oxidants of sulfoxidation reactions, which contrasts theoretical studies on alkene epoxidation by compounds I and 0 that implicated compound 0 as a sluggish oxidant. To resolve this controversy and to establish the potency of compound I and compound 0 in sulfoxidation reactions, we have studied dimethyl sulfide sulfoxidation by both oxidants using the quantum mechanics/molecular mechanics (QM/MM) technique on cytochrome P450 enzymes and have set up a model of two P450 isozymes: P450cam and P450BM3. The calculations support earlier gas-phase density functional theory modeling and show that compound 0 is a sluggish oxidant that is unable to compete with compound I. Furthermore, compound I is shown to react with dimethyl sulfide via single-state reactivity on a dominant quartet spin state surface.
NASA Astrophysics Data System (ADS)
Cisneros, G. Andrés; Liu, Haiyan; Lu, Zhenyu; Yang, Weitao
2005-03-01
A two-step procedure for the determination of reaction paths in enzyme systems is presented. This procedure combines two chain-of-states methods: a quantum mechanical/molecular mechanical (QM/MM) implementation of the nudged elastic band (NEB) method and a second order parallel path optimizer method both recently developed in our laboratory. In the first step, a reaction path determination is performed with the NEB method, along with a restrained minimization procedure for the MM environment to obtain a first approximation to the reaction path. In the second step, the calculated path is refined with the parallel path optimizer method. By combining these two methods the reaction paths are determined accurately, and in addition, the number of path optimization iterations are significantly reduced. This procedure is tested by calculating both steps of the isomerization of 2-oxo-4-hexenedioate by 4-oxalocrotonate tautomerase, which have been previously determined by our group. The calculated paths agree with the previously reported results and we obtain a reduction of 45%-55% in the number of path optimization cycles.
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
NASA Astrophysics Data System (ADS)
Passler, Peter P.; Rode, Bernd M.
2015-12-01
QMCF-MD simulations have been carried out for Pr(III), Nd(III), Pm(III) and Sm(III) ions in aqueous environment, employing ab initio quantum mechanical treatment for ion, first and second hydration shell. Interchanging prismatic structures are found for all ions, the main coordination number being 9, in good agreement with EXAFS experimental data. The ligand dynamics are characterized by first-shell mean residence times in the range of 50 to ∼200 ps and by force constants for the Ln(III)-O(water) bond between 75 and 100 Nm-1.
Capece, Luciana; Lewis-Ballester, Ariel; Batabyal, Dipanwita; Di Russo, Natali; Estrin, Dario A.
2015-01-01
Tryptophan dioxygenase (TDO) and indole-amine 2,3-dioxygenase (IDO) are two heme-containing enzymes which catalyze the conversion of L-tryptophan to N-formylkynurenine (NFK). In mammals, TDO is mostly expressed in liver and is involved in controlling homeostatic serum tryptophan concentrations, whereas IDO is ubiquitous and is involved in modulating immune responses. Previous studies suggested that the first step of the dioxygenase reaction involves the deprotonation of the indoleamine group of the substrate by an evolutionarily conserved distal histidine residue in TDO and the heme-bound dioxygen in IDO. Here, we used classical molecular dynamics and hybrid quantum mechanical/molecular mechanical methods to evaluate the base-catalyzed mechanism. Our data suggest that the deprotonation of the indoleamine group of the substrate by either histidine in TDO or heme-bound dioxygen in IDO is not energetically favorable. Instead, the dioxygenase reaction can be initiated by a direct attack of heme-bound dioxygen on the C2=C3 bond of the indole ring, leading to a protein-stabilized 2,3-alkylperoxide transition state and a ferryl epoxide intermediate, which subsequently recombine to generate NFK. The novel sequential two-step oxygen addition mechanism is fully supported by our recent resonance Raman data that allowed identification of the ferryl intermediate (Lewis-Ballester et al. in Proc Natl Acad Sci USA 106:17371–17376, 2009). The results reveal the subtle differences between the TDO and IDO reactions and highlight the importance of protein matrix in modulating stereoelectronic factors for oxygen activation and the stabilization of both transition and intermediate states. PMID:20361220
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
Yao, Yuan; Liu, Junjun; Zhan, Chang-Guo
2012-11-01
Human butyrylcholinesterase (BChE) is recognized as the most promising bioscavenger for organophosphorus (OP) warfare nerve agents. The G117H mutant of human BChE has been identified as a potential catalytic bioscavenger with a remarkably improved activity against OP nerve agents such as sarin, but it still does not satisfy the clinical use. For further design of the higher-activity mutants against OP nerve agents, it is essential to understand how the G117H mutation improves the activity. The reaction mechanisms and the free energy profiles for spontaneous reactivation of wild-type BChE and its G117H mutant phosphorylated by sarin have been explored, in this study, by performing first-principles quantum mechanical/molecular mechanical free energy calculations, and the remarkable role of the G117H mutation on the activity has been elucidated. For both the wild-type and G117H mutant enzymes, H438 acts as a general base to initiate the spontaneous reactivation that consists of two reaction steps: the nucleophilic attack at the phosphorus by a water molecule and decomposition of the pentacoordinated phosphorus intermediate. The calculated overall free energy barriers, i.e., 30.2 and 23.9 kcal/mol for the wild type and G117H mutant, respectively, are in good agreement with available experimental kinetic data. On the basis of the calculated results, the mutated residue (H117 in the G117H mutant) cannot initiate the spontaneous reactivation as a general base. Instead, it skews the oxyanion hole and makes the phosphorus more open to the nucleophilic water molecule, resulting in a remarkable change in the rate-determining step and significantly improved catalytic activity of human BChE. PMID:23092211
Wei, Donghui; Fang, Lei; Tang, Mingsheng; Zhan, Chang-Guo
2013-01-01
Proteasome is the major component of the crucial nonlysosomal protein degradation pathway in the cells, but the detailed reaction pathway is unclear. In this study, first-principles quantum mechanical/molecular mechanical free energy calculations have been performed to explore, for the first time, possible reaction pathways for proteasomal proteolysis/hydrolysis of a representative peptide, succinyl-leucyl-leucyl-valyl-tyrosyl-7-amino-4-methylcoumarin (Suc-LLVY-AMC). The computational results reveal that the most favorable reaction pathway consists of six steps. The first is a water-assisted proton transfer within proteasome, activating Thr1-Oγ. The second is a nucleophilic attack on the carbonyl carbon of a Tyr residue of substrate by the negatively charged Thr1-Oγ, followed by the dissociation of the amine AMC (third step). The fourth step is a nucleophilic attack on the carbonyl carbon of the Tyr residue of substrate by a water molecule, accompanied by a proton transfer from the water molecule to Thr1-Nz. Then, Suc-LLVY is dissociated (fifth step), and Thr1 is regenerated via a direct proton transfer from Thr1-Nz to Thr1-Oγ. According to the calculated energetic results, the overall reaction energy barrier of the proteasomal hydrolysis is associated with the transition state (TS3b) for the third step involving a water-assisted proton transfer. The determined most favorable reaction pathway and the rate-determining step have provided a reasonable interpretation of the reported experimental observations concerning the substituent and isotopic effects on the kinetics. The calculated overall free energy barrier of 18.2 kcal/mol is close to the experimentally-derived activation free energy of ~18.3–19.4 kcal/mol, suggesting that the computational results are reasonable. PMID:24111489
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
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
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
Yamada, Kenta; Koyano, Yoshiyuki; Okamoto, Takuya; Asada, Toshio; Koga, Nobuaki; Nagaoka, Masataka
2011-11-15
We present an alternative approach to determine "density-dependent property"-derived charges for molecules in the condensed phase. In the case of a solution, it is essential to take into consideration the electron polarization of molecules in the active site of this system. The solute and solvent molecules in this site have to be described by a quantum mechanical technique and the others are allowed to be treated by a molecular mechanical method (QM/MM scheme). For calculations based on this scheme, using the forces and interaction energy as density-dependent property our charges from interaction energy and forces (CHIEF) approach can provide the atom-centered charges on the solute atoms. These charges reproduce well the electrostatic potentials around the solvent molecules and present properly the picture of the electron density of the QM subsystem in the solution system. Thus, the CHIEF charges can be considered as the atomic charges under the conditions of the QM/MM simulation, and then enable one to analyze electrostatic interactions between atoms in the QM and MM regions. This approach would give a view of the QM nuclei and electrons different from the conventional methods. PMID:21815177
Liu, Xingchen; Salahub, Dennis R
2015-04-01
Heterogeneous reactions catalyzed by transition-metal-containing nanoparticles represent a crucial type of reaction in chemical industry. Because of the existing gap in understanding heterogeneous catalysis between a cluster of a few atoms and a bulk model of periodic slabs, reactions catalyzed by transition-metal-containing nanoparticles are still not well understood. Herein, we provide a multiscale modeling approach to study the benzene hydrogenation reactions on molybdenum carbide nanoparticles (MCNPs) in the process of in situ heavy oil upgrading. By coupling the quantum mechanical (QM) density functional tight-binding (DFTB) method with a molecular mechanical (MM) force field, a QM/MM model was built to describe the reactants, the nanoparticles and the surroundings. Umbrella sampling (US) was used to calculate the free energy profiles of the benzene hydrogenation reactions in a model aromatic solvent in the in situ heavy oil upgrading conditions. By comparing with the traditional method in computational heterogeneous catalysis, the results reveal new features of the metallic MCNPs. Rather than being rigid, they are very flexible under working condition due to the entropic contributions of the MCNPs and the solvent, which greatly affect the free energy profiles of these nanoscale heterogeneous reactions. PMID:25774905
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
2015-01-01
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
Nishizawa, Hiroaki; Nishimura, Yoshifumi; Kobayashi, Masato; Irle, Stephan; Nakai, Hiromi
2016-08-01
The linear-scaling divide-and-conquer (DC) quantum chemical methodology is applied to the density-functional tight-binding (DFTB) theory to develop a massively parallel program that achieves on-the-fly molecular reaction dynamics simulations of huge systems from scratch. The functions to perform large scale geometry optimization and molecular dynamics with DC-DFTB potential energy surface are implemented to the program called DC-DFTB-K. A novel interpolation-based algorithm is developed for parallelizing the determination of the Fermi level in the DC method. The performance of the DC-DFTB-K program is assessed using a laboratory computer and the K computer. Numerical tests show the high efficiency of the DC-DFTB-K program, a single-point energy gradient calculation of a one-million-atom system is completed within 60 s using 7290 nodes of the K computer. © 2016 Wiley Periodicals, Inc. PMID:27317328
Ramanan, Rajeev; Dubey, Kshatresh Dutta; Wang, Binju; Mandal, Debasish; Shaik, Sason
2016-06-01
This work uses combined quantum mechanical/molecular mechanical and molecular dynamics simulations to investigate the mechanism and selectivity of H2O2-dependent hydroxylation of fatty acids by the P450SPα class of enzymes. H2O2 is found to serve as the surrogate oxidant for generating the principal oxidant, Compound I (Cpd I), in a mechanism that involves homolytic O-O bond cleavage followed by H-abstraction from the Fe-OH moiety. Our results rule out a substrate-assisted heterolytic cleavage of H2O2 en route to Cpd I. We show, however, that substrate binding stabilizes the resultant Fe-H2O2 complex, which is crucial for the formation of Cpd I in the homolytic pathway. A network of hydrogen bonds locks the HO· radical, formed by the O-O homolysis, thus directing it to exclusively abstract the hydrogen atom from Fe-OH, thereby forming Cpd I, while preventing the autoxoidative reaction, with the porphyrin ligand, and the substrate oxidation. The so formed Cpd I subsequently hydroxylates fatty acids at their α-position with S-enantioselectivity. These selectivity patterns are controlled by the active site: substrate's binding by Arg241 determines the α-regioselectivity, while the Pro242 residue locks the prochiral α-CH2, thereby leading to hydroxylation of the pro-S C-H bond. Our study of the mutant Pro242Ala sheds light on potential modifications of the enzyme's active site in order to modify reaction selectivity. Comparisons of P450SPα to P450BM3 and to P450BSβ reveal that function has evolved in these related metalloenzymes by strategically placing very few residues in the active site. PMID:27059179
NASA Astrophysics Data System (ADS)
Schieve, William C.; Horwitz, Lawrence P.
2009-04-01
1. Foundations of quantum statistical mechanics; 2. Elementary examples; 3. Quantum statistical master equation; 4. Quantum kinetic equations; 5. Quantum irreversibility; 6. Entropy and dissipation: the microscopic theory; 7. Global equilibrium: thermostatics and the microcanonical ensemble; 8. Bose-Einstein ideal gas condensation; 9. Scaling, renormalization and the Ising model; 10. Relativistic covariant statistical mechanics of many particles; 11. Quantum optics and damping; 12. Entanglements; 13. Quantum measurement and irreversibility; 14. Quantum Langevin equation: quantum Brownian motion; 15. Linear response: fluctuation and dissipation theorems; 16. Time dependent quantum Green's functions; 17. Decay scattering; 18. Quantum statistical mechanics, extended; 19. Quantum transport with tunneling and reservoir ballistic transport; 20. Black hole thermodynamics; Appendix; Index.
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...
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.
Quantum Mechanics Based Multiscale Modeling of Materials
NASA Astrophysics Data System (ADS)
Lu, Gang
2013-03-01
We present two quantum mechanics based multiscale approaches that can simulate extended defects in metals accurately and efficiently. The first approach (QCDFT) can treat multimillion atoms effectively via density functional theory (DFT). The method is an extension of the original quasicontinuum approach with DFT as its sole energetic formulation. The second method (QM/MM) has to do with quantum mechanics/molecular mechanics coupling based on the constrained density functional theory, which provides an exact framework for a self-consistent quantum mechanical embedding. Several important materials problems will be addressed using the multiscale modeling approaches, including hydrogen-assisted cracking in Al, magnetism-controlled dislocation properties in Fe and Si pipe diffusion along Al dislocation core. We acknowledge the support from the Office of Navel Research and the Army Research Office.
Relativity and Quantum Mechanics
Braendas, Erkki J.
2007-12-26
The old dilemma of quantum mechanics versus the theory of relativity is reconsidered via a first principles relativistically invariant theory. By analytic extension of quantum mechanics into the complex plane one may (i) include dynamical features such as time- and length-scales and (ii) examine the possibility and flexibility of so-called general Jordan block formations. The present viewpoint asks for a new perspective on the age-old problem of quantum mechanics versus the theory of relativity. To bring these ideas together, we will establish the relation with the Klein-Gordon-Dirac relativistic theory and confirm some dynamical features of both the special and the general relativity theory.
NASA Astrophysics Data System (ADS)
Kapustin, Anton
2013-06-01
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.
NASA Astrophysics Data System (ADS)
Błaszak, Maciej; Domański, Ziemowit
2012-02-01
This paper develops an alternative formulation of quantum mechanics known as the phase space quantum mechanics or deformation quantization. It is shown that the quantization naturally arises as an appropriate deformation of the classical Hamiltonian mechanics. More precisely, the deformation of the point-wise product of observables to an appropriate noncommutative ⋆-product and the deformation of the Poisson bracket to an appropriate Lie bracket are the key elements in introducing the quantization of classical Hamiltonian systems. The formalism of the phase space quantum mechanics is presented in a very systematic way for the case of any smooth Hamiltonian function and for a very wide class of deformations. The considered class of deformations and the corresponding ⋆-products contains as a special case all deformations which can be found in the literature devoted to the subject of the phase space quantum mechanics. Fundamental properties of ⋆-products of observables, associated with the considered deformations are presented as well. Moreover, a space of states containing all admissible states is introduced, where the admissible states are appropriate pseudo-probability distributions defined on the phase space. It is proved that the space of states is endowed with a structure of a Hilbert algebra with respect to the ⋆-multiplication. The most important result of the paper shows that developed formalism is more fundamental than the axiomatic ordinary quantum mechanics which appears in the presented approach as the intrinsic element of the general formalism. The equivalence of two formulations of quantum mechanics is proved by observing that the Wigner-Moyal transform has all properties of the tensor product. This observation allows writing many previous results found in the literature in a transparent way, from which the equivalence of the two formulations of quantum mechanics follows naturally. In addition, examples of a free particle and a simple harmonic
Quantum Mechanics From the Cradle?
ERIC Educational Resources Information Center
Martin, John L.
1974-01-01
States that the major problem in learning quantum mechanics is often the student's ignorance of classical mechanics and that one conceptual hurdle in quantum mechanics is its statistical nature, in contrast to the determinism of classical mechanics. (MLH)
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
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.
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
Grassmann matrix quantum mechanics
NASA Astrophysics Data System (ADS)
Anninos, Dionysios; Denef, Frederik; Monten, Ruben
2016-04-01
We explore quantum mechanical theories whose fundamental degrees of freedom are rectangular matrices with Grassmann valued matrix elements. We study particular models where the low energy sector can be described in terms of a bosonic Hermitian matrix quantum mechanics. We describe the classical curved phase space that emerges in the low energy sector. The phase space lives on a compact Kähler manifold parameterized by a complex matrix, of the type discovered some time ago by Berezin. The emergence of a semiclassical bosonic matrix quantum mechanics at low energies requires that the original Grassmann matrices be in the long rectangular limit. We discuss possible holographic interpretations of such matrix models which, by construction, are endowed with a finite dimensional Hilbert space.
Noncommutative quantum mechanics
NASA Astrophysics Data System (ADS)
Gamboa, J.; Loewe, M.; Rojas, J. C.
2001-09-01
A general noncommutative quantum mechanical system in a central potential V=V(r) in two dimensions is considered. The spectrum is bounded from below and, for large values of the anticommutative parameter θ, we find an explicit expression for the eigenvalues. In fact, any quantum mechanical system with these characteristics is equivalent to a commutative one in such a way that the interaction V(r) is replaced by V=V(HHO,Lz), where HHO is the Hamiltonian of the two-dimensional harmonic oscillator and Lz is the z component of the angular momentum. For other finite values of θ the model can be solved by using perturbation theory.
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.
Epigenetics: Biology's Quantum Mechanics.
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
Supersymmetry in quantum mechanics
Lahiri, A. ); Roy, P.K. ); Bagghi, B. )
1990-04-20
A pedagogical review on supersymmetry in quantum mechanics is presented which provides a comprehensive coverage of the subject. First, the key ingredients of the quantization of the systems with anticommuting variables are discussed. The supersymmetric Hamiltonian in quantum mechanics is then constructed by emphasizing the role of partner potentials and the superpotentials. The authors also make explicit the mathematical formulation of the Hamiltonian by considering in detail the N = 1 and N = 2 supersymmetric (quantum) mechanics. Supersymmetry is then discussed in the context of one-dimensional problems and the importance of the factorization method is highlighted. They treat in detail the technique of constructing a hierarchy of Hamiltonians employing the so-called 'shape-invariance' of potentials. To make transparent the relationship between supersymmetry and solvable potentials, they also solve several examples. They then go over the formulation of supersymmetry in radial problems, paying a special attention to the Coulomb and isotropic oscillator potentials. They show that the ladder operator technique may be suitable modified in higher dimensions for generating isospectral Hamiltonians. Next, the criteria for the breaking of supersymmetry is considered and their range of applicability is examined by suitably modifying he definition of Witten's index. Finally, the authors perform some numerical calculations for a class of potentials to show how a modified WKB approximation works in supersymmetric cases.
Feynman's simple quantum mechanics
NASA Astrophysics Data System (ADS)
Taylor, Edwin F.
1997-03-01
This sample class presents an alternative to the conventional introduction to quantum mechanics and describes its current use in a credit course. This alternative introduction rests on theory presented in professional and popular writings by Richard Feynman. Feynman showed that Nature gives a simple command to the electron: "Explore all paths." All of nonrelativistic quantum mechanics, among other fundamental results, comes from this command. With a desktop computer the student points and clicks to tell a modeled electron which paths to follow. The computer then shows the results, which embody the elemental strangeness and paradoxical behaviors of the world of the very small. Feynman's approach requires few equations and provides a largely non-mathematical introduction to the wave function of conventional quantum mechanics. Draft software and materials already used for two semesters in an e-mail computer conference credit university course show that Feynman's approach works well with a variety of students. The sample class explores computer and written material and describes the next steps in its development.
Emergent mechanics, quantum and un-quantum
NASA Astrophysics Data System (ADS)
Ralston, John P.
2013-10-01
There is great interest in quantum mechanics as an "emergent" phenomenon. The program holds that nonobvious patterns and laws can emerge from complicated physical systems operating by more fundamental rules. We find a new approach where quantum mechanics itself should be viewed as an information management tool not derived from physics nor depending on physics. The main accomplishment of quantum-style theory comes in expanding the notion of probability. We construct a map from macroscopic information as data" to quantum probability. The map allows a hidden variable description for quantum states, and efficient use of the helpful tools of quantum mechanics in unlimited circumstances. Quantum dynamics via the time-dependent Shroedinger equation or operator methods actually represents a restricted class of classical Hamiltonian or Lagrangian dynamics, albeit with different numbers of degrees of freedom. We show that under wide circumstances such dynamics emerges from structureless dynamical systems. The uses of the quantum information management tools are illustrated by numerical experiments and practical applications
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.
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.
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.
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
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.
Principles of Quantum Mechanics
NASA Astrophysics Data System (ADS)
Landé, Alfred
2013-10-01
ödinger's equation for non-conservative systems; 46. Pertubation theory; 47. Orthogonality, normalization and Hermitian conjugacy; 48. General matrix elements; Part IV. The Principle of Correspondence: 49. Contact transformations in classical mechanics; 50. Point transformations; 51. Contact transformations in quantum mechanics; 52. Constants of motion and angular co-ordinates; 53. Periodic orbits; 54. De Broglie and Schrödinger function; correspondence to classical mechanics; 55. Packets of probability; 56. Correspondence to hydrodynamics; 57. Motion and scattering of wave packets; 58. Formal correspondence between classical and quantum mechanics; Part V. Mathematical Appendix: Principle of Invariance: 59. The general theorem of transformation; 60. Operator calculus; 61. Exchange relations; three criteria for conjugacy; 62. First method of canonical transformation; 63. Second method of canonical transformation; 64. Proof of the transformation theorem; 65. Invariance of the matrix elements against unitary transformations; 66. Matrix mechanics; Index of literature; Index of names and subjects.
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)
Communication: Quantum mechanics without wavefunctions
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.
Entangled states in quantum mechanics
NASA Astrophysics Data System (ADS)
Ruža, Jānis
2010-01-01
In some circles of quantum physicists, a view is maintained that the nonseparability of quantum systems-i.e., the entanglement-is a characteristic feature of quantum mechanics. According to this view, the entanglement plays a crucial role in the solution of quantum measurement problem, the origin of the “classicality” from the quantum physics, the explanation of the EPR paradox by a nonlocal character of the quantum world. Besides, the entanglement is regarded as a cornerstone of such modern disciplines as quantum computation, quantum cryptography, quantum information, etc. At the same time, entangled states are well known and widely used in various physics areas. In particular, this notion is widely used in nuclear, atomic, molecular, solid state physics, in scattering and decay theories as well as in other disciplines, where one has to deal with many-body quantum systems. One of the methods, how to construct the basis states of a composite many-body quantum system, is the so-called genealogical decomposition method. Genealogical decomposition allows one to construct recurrently by particle number the basis states of a composite quantum system from the basis states of its forming subsystems. These coupled states have a structure typical for entangled states. If a composite system is stable, the internal structure of its forming basis states does not manifest itself in measurements. However, if a composite system is unstable and decays onto its forming subsystems, then the measurables are the quantum numbers, associated with these subsystems. In such a case, the entangled state has a dynamical origin, determined by the Hamiltonian of the corresponding decay process. Possible correlations between the quantum numbers of resulting subsystems are determined by the symmetries-conservation laws of corresponding dynamical variables, and not by the quantum entanglement feature.
Phase space quantum mechanics - Direct
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.
Quantum mechanics from classical statistics
Wetterich, C.
2010-04-15
Quantum mechanics can emerge from classical statistics. A typical quantum system describes an isolated subsystem of a classical statistical ensemble with infinitely many classical states. The state of this subsystem can be characterized by only a few probabilistic observables. Their expectation values define a density matrix if they obey a 'purity constraint'. Then all the usual laws of quantum mechanics follow, including Heisenberg's uncertainty relation, entanglement and a violation of Bell's inequalities. No concepts beyond classical statistics are needed for quantum physics - the differences are only apparent and result from the particularities of those classical statistical systems which admit a quantum mechanical description. Born's rule for quantum mechanical probabilities follows from the probability concept for a classical statistical ensemble. In particular, we show how the non-commuting properties of quantum operators are associated to the use of conditional probabilities within the classical system, and how a unitary time evolution reflects the isolation of the subsystem. As an illustration, we discuss a classical statistical implementation of a quantum computer.
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).
Quantum Mechanics in Insulators
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).
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.
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.
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.
Quantum Mechanics and Narratability
NASA Astrophysics Data System (ADS)
Myrvold, Wayne C.
2016-07-01
As has been noted by several authors, in a relativistic context, there is an interesting difference between classical and quantum state evolution. For a classical system, a state history of a quantum system given along one foliation uniquely determines, without any consideration of the system's dynamics, a state history along any other foliation. This is not true for quantum state evolution; there are cases in which a state history along one foliation is compatible with multiple distinct state histories along some other, a phenomenon that David Albert has dubbed "non-narratability." In this article, we address the question of whether non-narratability is restricted to the sorts of special states that so far have been used to illustrate it. The results of the investigation suggest that there has been a misplaced emphasis on underdetermination of state histories; though this is generic for the special cases that have up until now been considered, involving bipartite systems in pure entangled states, it fails generically in cases in which more component systems are taken into account, and for bipartite systems that have some entanglement with their environment. For such cases, if we impose relativistic causality constraints on the evolution, then, except for very special states, a state history along one foliation uniquely determines a state history along any other. But this in itself is a marked difference between classical and quantum state evolution, because, in a classical setting, no considerations of dynamics at all are needed to go from a state history along one foliation to a state history along another.
Kowalevski top in quantum mechanics
Matsuyama, A.
2013-09-15
The quantum mechanical Kowalevski top is studied by the direct diagonalization of the Hamiltonian. The spectra show different behaviors depending on the region divided by the bifurcation sets of the classical invariant tori. Some of these spectra are nearly degenerate due to the multiplicity of the invariant tori. The Kowalevski top has several symmetries and symmetry quantum numbers can be assigned to the eigenstates. We have also carried out the semiclassical quantization of the Kowalevski top by the EBK formulation. It is found that the semiclassical spectra are close to the exact values, thus the eigenstates can be also labeled by the integer quantum numbers. The symmetries of the system are shown to have close relations with the semiclassical quantum numbers and the near-degeneracy of the spectra. -- Highlights: •Quantum spectra of the Kowalevski top are calculated. •Semiclassical quantization is carried out by the EBK formulation. •Quantum states are labeled by the semiclassical integer quantum numbers. •Multiplicity of the classical torus makes the spectra nearly degenerate. •Symmetries, quantum numbers and near-degenerate spectra are closely related.
PT quantum mechanics - Recent results
NASA Astrophysics Data System (ADS)
Bender, Carl M.
2012-09-01
Most quantum physicists believe that a quantum-mechanical Hamiltonian must be Dirac Hermitian (invariant under matrix transposition and complex conjugation) to be sure that the energy eigenvalues are real and that time evolution is unitary. However, the non-Dirac-hermitian Hamiltonian H = p2+ix3 has a real positive discrete spectrum and generates unitary time evolution and defines a fully consistent and physical quantum theory. Evidently, Dirac Hermiticity is too restrictive. While H = p2+ix3 is not Dirac Hermitian, it is PT symmetric (invariant under combined space reflection P and time reversal T). Another PT-symmetric Hamiltonian whose energy levels are real, positive and discrete is H = p2-x4, which contains an upside-down potential. The quantum mechanics defined by a PT-symmetric Hamiltonian is a complex generalization of ordinary quantum mechanics. When quantum mechanics and quantum field theory are extended into the complex domain, new kinds of theories having strange and remarkable properties emerge. In the past two years some of these properties have been verified in laboratory experiments. Here, we first discuss PT-symmetric Hamiltonians at a simple intuitive level and explain why the energy levels of such Hamiltonians may be real, positive, and discrete. Second, we describe a recent experiment in which the PT phase transition was observed. Third, we briefly mention that PT-symmetric theories can be useful at a fundamental level. While the double-scaling limit of an O(N)-symmetric gφ4 quantum field theory appears to be inconsistent because the critical value of g is negative, this limit is in fact not inconsistent because the critical theory is PT symmetric.
Energy conservation in quantum mechanics
NASA Astrophysics Data System (ADS)
Prentis, Jeffrey J.; Fedak, William A.
2004-05-01
In the classical mechanics of conservative systems, the position and momentum evolve deterministically such that the sum of the kinetic energy and potential energy remains constant in time. This canonical trademark of energy conservation is absent in the standard presentations of quantum mechanics based on the Schrödinger picture. We present a purely canonical proof of energy conservation that focuses exclusively on the time-dependent position x(t) and momentum p(t) operators. This treatment of energy conservation serves as an introduction to the Heisenberg picture and illuminates the classical-quantum connection. We derive a quantum-mechanical work-energy theorem and show explicitly how the time dependence of x and p and the noncommutivity of x and p conspire to bring about a perfect temporal balance between the evolving kinetic and potential parts of the total energy operator.
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…
BOOK REVIEW: Relativistic Quantum Mechanics
NASA Astrophysics Data System (ADS)
Antoine, J.-P.
2004-01-01
The aim of relativistic quantum mechanics is to describe the finer details of the structure of atoms and molecules, where relativistic effects become nonnegligible. It is a sort of intermediate realm, between the familiar nonrelativistic quantum mechanics and fully relativistic quantum field theory, and thus it lacks the simplicity and elegance of both. Yet it is a necessary tool, mostly for quantum chemists. Pilkuhn's book offers to this audience an up-to-date survey of these methods, which is quite welcome since most previous textbooks are at least ten years old. The point of view of the author is to start immediately in the relativistic domain, following the lead of Maxwell's equations rather than classical mechanics, and thus to treat the nonrelativistic version as an approximation. Thus Chapter 1 takes off from Maxwell's equations (in the noncovariant Coulomb gauge) and gradually derives the basic aspects of Quantum Mechanics in a rather pedestrian way (states and observables, Hilbert space, operators, quantum measurement, scattering,. Chapter 2 starts with the Lorentz transformations, then continues with the Pauli spin equation and the Dirac equation and some of their applications (notably the hydrogen atom). Chapter 3 is entitled `Quantum fields and particles', but falls short of treating quantum field theory properly: only creation/annihilation operators are considered, for a particle in a box. The emphasis is on two-electron states (the Pauli principle, the Foldy--Wouthuysen elimination of small components of Dirac spinors, Breit projection operators. Chapter 4 is devoted to scattering theory and the description of relativistic bound states. Chapter 5, finally, covers hyperfine interactions and radiative corrections. As we said above, relativistic quantum mechanics is by nature limited in scope and rather inelegant and Pilkuhn's book is no exception. The notation is often heavy (mostly noncovariant) and the mathematical level rather low. The central topic
Faster than Hermitian quantum mechanics.
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
Hermeneutics, Underdetermination and Quantum Mechanics.
ERIC Educational Resources Information Center
Cushing, James T.
1995-01-01
States that the existence of an essential underdetermination in the interpretation of the formalism of quantum mechanics, in spite of the widespread belief that logic and empirical considerations alone demand an indeterministic world view in physics, legitimizes the analysis of hermeneutics in science education. (LZ)
Renormalization group in quantum mechanics
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.
Effective equations for the quantum pendulum from momentous quantum mechanics
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.
Quantum mechanics of black holes.
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
Three-space from quantum mechanics
Chew, G.F.; Stapp, H.P.
1988-08-01
We formulate a discrete quantum-mechanical precursor to spacetime geometry. The objective is to provide the foundation for a quantum mechanics that is rooted exclusively in quantum-mechanical concepts, with all classical features, including the three-dimensional spatial continuum, emerging dynamically.
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
Hermeneutics, underdetermination and quantum mechanics
NASA Astrophysics Data System (ADS)
Cushing, James T.
1995-04-01
There exists an essential underdetermination in the interpretation of the formalism of quantum mechanics and this extends even to the question of whether or not physical phenomena at the most fundamental level are irreducibly and ineliminably indeterministic or absolutely deterministic. This is true in spite of the widespread belief that logic and empirical considerations alone demand an indeterministic world view in physics. This lends support to Martin Eger's analysis of a role for hermeneutics in science education.
Quantum mechanics and heat conduction
Bajpai, S.D. ); Mishra, S. )
1991-08-01
One of the fundamental problems in quantum mechanics is to find a solution of Schroedinger equation for different forms of potentials. The object of this paper is to obtain a series solution of a particular one-dimensional, time-dependent Schroedinger equation involving Hermite polynomials. The authors also show a relationship of their particular one-dimensional, time-dependent Schroedinger equation with an equation of heat conduction.
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
Complementarity in Categorical Quantum Mechanics
NASA Astrophysics Data System (ADS)
Heunen, Chris
2012-07-01
We relate notions of complementarity in three layers of quantum mechanics: (i) von Neumann algebras, (ii) Hilbert spaces, and (iii) orthomodular lattices. Taking a more general categorical perspective of which the above are instances, we consider dagger monoidal kernel categories for (ii), so that (i) become (sub)endohomsets and (iii) become subobject lattices. By developing a `point-free' definition of copyability we link (i) commutative von Neumann subalgebras, (ii) classical structures, and (iii) Boolean subalgebras.
Faster than Hermitian Quantum Mechanics
Bender, Carl M.; Brody, Dorje C.; Jones, Hugh F.; Meister, Bernhard K.
2007-01-26
Given an initial quantum state vertical bar {psi}{sub I}> and a final quantum state vertical bar {psi}{sub F}>, there exist Hamiltonians H under which vertical bar {psi}{sub I}> evolves into vertical bar {psi}{sub 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 vertical bar {psi}{sub I}> to vertical bar {psi}{sub 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.
Facets of contextual realism in quantum mechanics
Pan, Alok Kumar; Home, Dipankar
2011-09-23
In recent times, there is an upsurge of interest in demonstrating the quantum contextuality. In this proceedings, we explore the two different forms of arguments that have been used for showing the contextual character of quantum mechanics. First line of study concerns the violations of the noncontextual realist models by quantum mechanics, where second line of study that is qualitatively distinct from the earlier one, demonstrates the contextuality within the formalism of quantum mechanics.
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.
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
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)
Quantum Mechanical Observers and Time Reparametrization Symmetry
NASA Astrophysics Data System (ADS)
Konishi, Eiji
2012-07-01
We propose that the degree of freedom of measurement by quantum mechanical observers originates in the Goldstone mode of the spontaneously broken time reparametrization symmetry. Based on the classification of quantum states by their nonunitary temporal behavior as seen in the measurement processes, we describe the concepts of the quantum mechanical observers via the time reparametrization symmetry.
Quantum localization of classical mechanics
NASA Astrophysics Data System (ADS)
Batalin, Igor A.; Lavrov, Peter M.
2016-07-01
Quantum localization of classical mechanics within the BRST-BFV and BV (or field-antifield) quantization methods are studied. It is shown that a special choice of gauge fixing functions (or BRST-BFV charge) together with the unitary limit leads to Hamiltonian localization in the path integral of the BRST-BFV formalism. In turn, we find that a special choice of gauge fixing functions being proportional to extremals of an initial non-degenerate classical action together with a very special solution of the classical master equation result in Lagrangian localization in the partition function of the BV formalism.
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).
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
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.
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.
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.
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.
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.
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.
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.
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
Quantum mechanics without potential function
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.
The Measurement Problem in Quantum Mechanics
NASA Astrophysics Data System (ADS)
Ogawa, Shuzo
2001-02-01
Since the establishment of quantum mechanics in the 20s of this century, the controversial discussions 1 have ever continued about its basis, that is the measurement problem of quantum mechanics. Strangely those discussions are prevailed mainly in the circle of theoretical group, while the experimental physicists who are directly concerned with the measurement, indifferently to the discussion have performed their study works, showing firmly the validity of quantum theory. This curious affair seems to be stemmed from the situation that the discussions overlooked by basing on what quantum theoretic ground the experimental equipments are installed, its sure operations are examined and the obtained results are explained, etc. In this talk 2 we shall aim to make clear the relation between the experiment and the structure of quantum mechanics, and to present some epistemological considerations on the quantum mechanics.
Thermodynamic integration from classical to quantum mechanics
Habershon, Scott; Manolopoulos, David E.
2011-12-14
We present a new method for calculating quantum mechanical corrections to classical free energies, based on thermodynamic integration from classical to quantum mechanics. In contrast to previous methods, our method is numerically stable even in the presence of strong quantum delocalization. We first illustrate the method and its relationship to a well-established method with an analysis of a one-dimensional harmonic oscillator. We then show that our method can be used to calculate the quantum mechanical contributions to the free energies of ice and water for a flexible water model, a problem for which the established method is unstable.
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
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…
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.
Quantum mechanics of open systems
NASA Astrophysics Data System (ADS)
Melikidze, Akakii
In quantum mechanics, there is a set of problems where the system of interest interacts with another system, usually called "environment". This interaction leads to the exchange of energy and information and makes the dynamics of the system of interest essentially non-unitary. Such problems often appeared in condensed matter physics and attracted much attention after recent advances in nanotechnology. As broadly posed as they are, these problems require a variety of different approaches. This thesis is an attempt to examine several of these approaches in applications to different condensed matter problems. The first problem concerns the so-called "Master equation" approach which is very popular in quantum optics. I show that analytic properties of environmental correlators lead to strong restrictions on the applicability of the approach to the strong-coupling regime of interest in condensed matter physics. In the second problem, I use path integrals to treat the localization of particles on attractive short-range potentials when the environment produces an effective viscous friction force. I find that friction changes drastically the localization properties and leads to much stronger localization in comparison to the non-dissipative case. This has implications for the motion of heavy particles in fermionic liquids and, as will be argued below, is also relevant to the problem of high-temperature superconductivity. Finally, the third problem deals with the interplay of geometric phases and energy dissipation which occurs in the motion of vortices in superconductors. It is shown that this interplay leads to interesting predictions for vortex tunneling in high-temperature superconductors which have been partially confirmed by experiments.
Polymer quantum mechanics and its continuum limit
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.
Improving students' understanding of quantum mechanics
NASA Astrophysics Data System (ADS)
Zhu, Guangtian
2011-12-01
Learning physics is challenging at all levels. Students' difficulties in the introductory level physics courses have been widely studied and many instructional strategies have been developed to help students learn introductory physics. However, research shows that there is a large diversity in students' preparation and skills in the upper-level physics courses and it is necessary to provide scaffolding support to help students learn advanced physics. This thesis explores issues related to students' common difficulties in learning upper-level undergraduate quantum mechanics and how these difficulties can be reduced by research-based learning tutorials and peer instruction tools. We investigated students' difficulties in learning quantum mechanics by administering written tests and surveys to many classes and conducting individual interviews with a subset of students. Based on these investigations, we developed Quantum Interactive Learning Tutorials (QuILTs) and peer instruction tools to help students build a hierarchical knowledge structure of quantum mechanics through a guided approach. Preliminary assessments indicate that students' understanding of quantum mechanics is improved after using the research-based learning tools in the junior-senior level quantum mechanics courses. We also designed a standardized conceptual survey that can help instructors better probe students' understanding of quantum mechanics concepts in one spatial dimension. The validity and reliability of this quantum mechanics survey is discussed.
Realist model approach to quantum mechanics
NASA Astrophysics Data System (ADS)
Hájíček, P.
2013-06-01
The paper proves that quantum mechanics is compatible with the constructive realism of modern philosophy of science. The proof is based on the observation that properties of quantum systems that are uniquely determined by their preparations can be assumed objective without the difficulties that are encountered by the same assumption about values of observables. The resulting realist interpretation of quantum mechanics is made rigorous by studying the space of quantum states—the convex set of state operators. Prepared states are classified according to their statistical structure into indecomposable and decomposable instead of pure and mixed. Simple objective properties are defined and showed to form a Boolean lattice.
Quantum Mechanical Models Of The Fermi Shuttle
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.
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
Operational Axioms for Quantum Mechanics
D'Ariano, Giacomo Mauro
2007-02-21
The mathematical formulation of Quantum Mechanics in terms of complex Hilbert space is derived for finite dimensions, starting from a general definition of physical experiment and from five simple Postulates concerning experimental accessibility and simplicity. For the infinite dimensional case, on the other hand, a C*-algebra representation of physical transformations is derived, starting from just four of the five Postulates via a Gelfand-Naimark-Segal (GNS) construction. The present paper simplifies and sharpens the previous derivation in Ref. [1]. The main ingredient of the axiomatization is the postulated existence of faithful states that allows one to calibrate the experimental apparatus. Such notion is at the basis of the operational definitions of the scalar product and of the transposed of a physical transformation. What is new in the present paper with respect to Ref. [1], is the operational deduction of an involution corresponding to the complex-conjugation for effects, whose extension to transformations allows to define the adjoint of a transformation when the extension is composition-preserving. The existence of such composition-preserving extension among possible extensions is analyzed.
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
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.
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.
On the tomographic picture of quantum mechanics
NASA Astrophysics Data System (ADS)
Ibort, A.; Man'ko, V. I.; Marmo, G.; Simoni, A.; Ventriglia, F.
2010-06-01
We formulate necessary and sufficient conditions for a symplectic tomogram of a quantum state to determine the density state. We establish a connection between the (re)construction by means of symplectic tomograms with the construction by means of Naimark positive definite functions on the Weyl-Heisenberg group. This connection is used to formulate properties which guarantee that tomographic probabilities describe quantum states in the probability representation of quantum mechanics.
Strange Bedfellows: Quantum Mechanics and Data Mining
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.
Strange Bedfellows: Quantum Mechanics and Data Mining
NASA Astrophysics Data System (ADS)
Weinstein, Marvin
2010-02-01
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.
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.
Optimization of a relativistic quantum mechanical engine
NASA Astrophysics Data System (ADS)
Peña, Francisco J.; Ferré, Michel; Orellana, P. A.; Rojas, René G.; Vargas, P.
2016-08-01
We present an optimal analysis for a quantum mechanical engine working between two energy baths within the framework of relativistic quantum mechanics, adopting a first-order correction. This quantum mechanical engine, with the direct energy leakage between the energy baths, consists of two adiabatic and two isoenergetic processes and uses a three-level system of two noninteracting fermions as its working substance. Assuming that the potential wall moves at a finite speed, we derive the expression of power output and, in particular, reproduce the expression for the efficiency at maximum power.
Quantum mechanics and the generalized uncertainty principle
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.
Mechanical equivalent of quantum heat engines.
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
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.
Intrusion Detection with Quantum Mechanics: A Photonic Quantum Fence
Humble, Travis S; Bennink, Ryan S; Grice, Warren P; Owens, Israel J
2008-01-01
We describe the use of quantum-mechanically entangled photons for sensing intrusions across a physical perimeter. Our approach to intrusion detection uses the no-cloning principle of quantum information science as protection against an intruder s ability to spoof a sensor receiver using a classical intercept-resend attack. We explore the bounds on detection using quantum detection and estimation theory, and we experimentally demonstrate the underlying principle of entanglement-based detection using the visibility derived from polarization-correlation measurements.
Interpretation and Predictability of Quantum Mechanics and Quantum Cosmology
NASA Astrophysics Data System (ADS)
Wada, Sumio
A non-probabilistic interpretation of quantum mechanics asserts that we get a prediction only when a wave function has a peak. Taking this interpretation seriously, we discuss how to find a peak in the wave function of the universe, by using some minisuperspace models with homogeneous degrees of freedom and also a model with cosmological perturbations. Then we show how to recover our classical picture of the universe from the quantum theory, and comment on the physical meaning of the backreaction equation.
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.
Student Difficulties in Learning Quantum Mechanics.
ERIC Educational Resources Information Center
Johnston, I. D.; Crawford, K.; Fletcher, P. R.
1998-01-01
Reports on a preliminary project that uses a phenomenographic approach to explore the ways in which a small number of fundamental ideas are conceptualized by students who are judged to have mastered quantum mechanics material. (DDR)
Quantum mechanical stabilization of Minkowski signature wormholes
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.
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)
How Rutherford missed discovering quantum mechanical identity
NASA Astrophysics Data System (ADS)
Temmer, G. M.
1989-03-01
An interesting quirk in the energy dependence of alpha-particle scattering from helium caused Lord Rutherford to miss a major discovery—namely, the consequences of quantum mechanical identity—before their prediction by Mott a short time later.
Uncertainty in quantum mechanics: faith or fantasy?
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
On the geometrization of quantum mechanics
NASA Astrophysics Data System (ADS)
Tavernelli, Ivano
2016-08-01
Nonrelativistic quantum mechanics is commonly formulated in terms of wavefunctions (probability amplitudes) obeying the static and the time-dependent Schrödinger equations (SE). Despite the success of this representation of the quantum world a wave-particle duality concept is required to reconcile the theory with observations (experimental measurements). A first solution to this dichotomy was introduced in the de Broglie-Bohm theory according to which a pilot-wave (solution of the SE) is guiding the evolution of particle trajectories. Here, I propose a geometrization of quantum mechanics that describes the time evolution of particles as geodesic lines in a curved space, whose curvature is induced by the quantum potential. This formulation allows therefore the incorporation of all quantum effects into the geometry of space-time, as it is the case for gravitation in the general relativity.
Experimental status of quaternionic quantum mechanics
NASA Astrophysics Data System (ADS)
Brumby, S. P.; Joshi, G. C.
1996-05-01
Analysis of the logical foundations of quantum mechanics indicates the possibility of constructing a theory using quaternionic Hilbert spaces. Whether this mathematical structure reflects reality is a matter for experiment to decide. We review the only direct search for quaternionic quantum mechanics yet carried out and outline a recent proposal by the present authors to look for quaternionic effects in correlated multi-particle systems. We set out how such experiments might distinguish between the several quaternionic models proposed in the literature.
Testing foundations of quantum mechanics with photons
NASA Astrophysics Data System (ADS)
Shadbolt, Peter; Mathews, Jonathan C. F.; Laing, Anthony; O'Brien, Jeremy L.
2014-04-01
Quantum mechanics continues to predict effects at odds with a classical understanding of nature. Experiments with light at the single-photon level have historically been at the forefront of fundamental tests of quantum theory and the current developments in photonic technologies enable the exploration of new directions. Here we review recent photonic experiments to test two important themes in quantum mechanics: wave-particle duality, which is central to complementarity and delayed-choice experiments; and Bell nonlocality, where the latest theoretical and technological advances have allowed all controversial loopholes to be separately addressed in different experiments.
Relativistic Quantum Mechanics and Field Theory
NASA Astrophysics Data System (ADS)
Gross, Franz
1999-04-01
An accessible, comprehensive reference to modern quantum mechanics and field theory. In surveying available books on advanced quantum mechanics and field theory, Franz Gross determined that while established books were outdated, newer titles tended to focus on recent developments and disregard the basics. Relativistic Quantum Mechanics and Field Theory fills this striking gap in the field. With a strong emphasis on applications to practical problems as well as calculations, Dr. Gross provides complete, up-to-date coverage of both elementary and advanced topics essential for a well-rounded understanding of the field. Developing the material at a level accessible even to newcomers to quantum mechanics, the book begins with topics that every physicist should know-quantization of the electromagnetic field, relativistic one body wave equations, and the theoretical explanation of atomic decay. Subsequent chapters prepare readers for advanced work, covering such major topics as gauge theories, path integral techniques, spontaneous symmetry breaking, and an introduction to QCD, chiral symmetry, and the Standard Model. A special chapter is devoted to relativistic bound state wave equations-an important topic that is often overlooked in other books. Clear and concise throughout, Relativistic Quantum Mechanics and Field Theory boasts examples from atomic and nuclear physics as well as particle physics, and includes appendices with background material. It is an essential reference for anyone working in quantum mechanics today.
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.
Quantum Probability Theory and the Foundations of Quantum Mechanics
NASA Astrophysics Data System (ADS)
Fröhlich, Jürg; Schubnel, Baptiste
By and large, people are better at coining expressions than at filling them with interesting, concrete contents. Thus, it may not be very surprising that there are many professional probabilists who may have heard the expression but do not appear to be aware of the need to develop "quantum probability theory" into a thriving, rich, useful field featured at meetings and conferences on probability theory. Although our aim, in this essay, is not to contribute new results on quantum probability theory, we hope to be able to let the reader feel the enormous potential and richness of this field. What we intend to do, in the following, is to contribute some novel points of view to the "foundations of quantum mechanics", using mathematical tools from "quantum probability theory" (such as the theory of operator algebras).
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…
Optimal guidance law in quantum mechanics
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.
Computations in quantum mechanics made easy
NASA Astrophysics Data System (ADS)
Korsch, H. J.; Rapedius, K.
2016-09-01
Convenient and simple numerical techniques for performing quantum computations based on matrix representations of Hilbert space operators are presented and illustrated by various examples. The applications include the calculations of spectral and dynamical properties for one-dimensional and two-dimensional single-particle systems as well as bosonic many-particle and open quantum systems. Due to their technical simplicity these methods are well suited as a tool for teaching quantum mechanics to undergraduates and graduates. Explicit implementations of the presented numerical methods in Matlab are given.
Hot Fluids and Nonlinear Quantum Mechanics
NASA Astrophysics Data System (ADS)
Mahajan, Swadesh M.; Asenjo, Felipe A.
2015-05-01
A hot relativistic fluid is viewed as a collection of quantum objects that represent interacting elementary particles. We present a conceptual framework for deriving nonlinear equations of motion obeyed by these hypothesized objects. A uniform phenomenological prescription, to affect the quantum transition from a corresponding classical system, is invoked to derive the nonlinear Schrödinger, Klein-Gordon, and Pauli-Schrödinger and Feynman-GellMaan equations. It is expected that the emergent hypothetical nonlinear quantum mechanics would advance, in a fundamental way, both the conceptual understanding and computational abilities, particularly, in the field of extremely high energy-density physics.
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.
Interpretation and predictability of quantum mechanics and quantum cosmology
Wada, S.
1988-06-01
A non-probabilistic interpretation of quantum mechanics asserts that the authors get a prediction only when a wave function has a peak. Taking this interpretation seriously, the authors discuss how to find a peak in the wave function of the universe, by using some minisuperspace models. With homogeneous degrees of freedom and also a model with cosmological perturbations. Then the authors show how to recover their classical picture of the universe from the quantum theory, and comment on the physical meaning of the backreaction equation.
Superstrings and the Foundations of Quantum Mechanics
NASA Astrophysics Data System (ADS)
't Hooft, Gerard
2014-05-01
It is put forward that modern elementary particle physics cannot be completely unified with the laws of gravity and general relativity without addressing the question of the ontological interpretation of quantum mechanics itself. The position of superstring theory in this general question is emphasized: superstrings may well form exactly the right mathematical system that can explain how quantum mechanics can be linked to a deterministic picture of our world. Deterministic interpretations of quantum mechanics are usually categorically rejected, because of Bell's powerful observations, and indeed these apply here also, but we do emphasize that the models we arrive at are super-deterministic, which is exactly the case where Bell expressed his doubts. Strong correlations at space-like separations could explain the apparent contradictions.
Multichannel framework for singular quantum mechanics
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.
Space and time from quantum mechanics
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.
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.
Statistical mechanics based on fractional classical and quantum mechanics
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.
Two basic Uncertainty Relations in Quantum Mechanics
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.
Two basic Uncertainty Relations in Quantum Mechanics
NASA Astrophysics Data System (ADS)
Angelow, Andrey
2011-04-01
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 Schrödinger 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.
An Axiomatic Basis for Quantum Mechanics
NASA Astrophysics Data System (ADS)
Cassinelli, Gianni; Lahti, Pekka
2016-06-01
In this paper we use the framework of generalized probabilistic theories to present two sets of basic assumptions, called axioms, for which we show that they lead to the Hilbert space formulation of quantum mechanics. The key results in this derivation are the co-ordinatization of generalized geometries and a theorem of Solér which characterizes Hilbert spaces among the orthomodular spaces. A generalized Wigner theorem is applied to reduce some of the assumptions of Solér's theorem to the theory of symmetry in quantum mechanics. Since this reduction is only partial we also point out the remaining open questions.
Remarks on Dersarkissian's cosmic quantum mechanics
NASA Astrophysics Data System (ADS)
Massa, C.
1985-12-01
Dersarkissian (1984) has proposed a cosmic quantum mechanics (CQM) characterized by the constant hg approximately equal to 10 to the 75th ergs approximately equal to 10 to the 102nd h, where h is Planck's constant of ordinary quantum mechanics; galaxies are the elementary particles of CQM. Uncertainty arguments in CQM give a number of constraints on the masses of galaxies and thus a concrete way to test CQM. A condition that has to be satisfied for a massive body to be subject to CQM is proposed.
A proof of von Neumann's postulate in Quantum Mechanics
Conte, Elio
2010-05-04
A Clifford algebraic analysis is explained. It gives proof of von Neumann's postulate on quantum measurement. It is of basic significance to explain the problem of quantum wave function reduction in quantum mechanics.
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...
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.
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
Consistent interpretations of quantum mechanics
NASA Astrophysics Data System (ADS)
Omnès, Roland
1992-04-01
Within the last decade, significant progress has been made towards a consistent and complete reformulation of the Copenhagen interpretation (an interpretation consisting in a formulation of the experimental aspects of physics in terms of the basic formalism; it is consistent if free from internal contradiction and complete if it provides precise predictions for all experiments). The main steps involved decoherence (the transition from linear superpositions of macroscopic states to a mixing), Griffiths histories describing the evolution of quantum properties, a convenient logical structure for dealing with histories, and also some progress in semiclassical physics, which was made possible by new methods. The main outcome is a theory of phenomena, viz., the classically meaningful properties of a macroscopic system. It shows in particular how and when determinism is valid. This theory can be used to give a deductive form to measurement theory, which now covers some cases that were initially devised as counterexamples against the Copenhagen interpretation. These theories are described, together with their applications to some key experiments and some of their consequences concerning epistemology.
Subjective and objective probabilities in quantum mechanics
Srednicki, Mark
2005-05-15
We discuss how the apparently objective probabilities predicted by quantum mechanics can be treated in the framework of Bayesian probability theory, in which all probabilities are subjective. Our results are in accord with earlier work by Caves, Fuchs, and Schack, but our approach and emphasis are different. We also discuss the problem of choosing a noninformative prior for a density matrix.
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)
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...
The geometric semantics of algebraic quantum mechanics.
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
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.
The Compton effect: Transition to quantum mechanics
NASA Astrophysics Data System (ADS)
Stuewer, R. H.
2000-11-01
The discovery of the Compton effect at the end of 1922 was a decisive event in the transition to the new quantum mechanics of 1925-1926 because it stimulated physicists to examine anew the fundamental problem of the interaction between radiation and matter. I first discuss Albert Einstein's light-quantum hypothesis of 1905 and why physicists greeted it with extreme skepticism, despite Robert A. Millikan's confirmation of Einstein's equation of the photoelectric effect in 1915. I then follow in some detail the experimental and theoretical research program that Arthur Holly Compton pursued between 1916 and 1922 at the University of Minnesota, the Westinghouse Lamp Company, the Cavendish Laboratory, and Washington University that culminated in his discovery of the Compton effect. Surprisingly, Compton was not influenced directly by Einstein's light-quantum hypothesis, in contrast to Peter Debye and H.A. Kramers, who discovered the quantum theory of scattering independently. I close by discussing the most significant response to that discovery, the Bohr-Kramers-Slater theory of 1924, its experimental refutation, and its influence on the emerging new quantum mechanics.
Time in classical and in quantum mechanics
NASA Astrophysics Data System (ADS)
Elçi, A.
2010-07-01
This paper presents an analysis of the time concept in classical mechanics from the perspective of the invariants of a motion. The analysis shows that there is a conceptual gap concerning time in the Dirac-Heisenberg-von Neumann formalism and that Bohr's complementarity principle does not fill the gap. In the Dirac-Heisenberg-von Neumann formalism, a particle's properties are represented by Heisenberg matrices. This axiom is the source of the time problem in quantum mechanics.
Quantum mechanical studies of carbon structures
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.
Quantum mechanical coherence, resonance, and mind
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.
Quantum Mechanical Scattering in Nanoscale Systems
NASA Astrophysics Data System (ADS)
Gianfrancesco, A. G.; Ilyashenko, A.; Boucher, C. R.; Ram-Mohan, L. R.
2012-02-01
We investigate quantum scattering using the finite element method. Unlike textbook treatments employing asymptotic boundary conditions (BCs), we use modified BCs, which permits computation close to the near-field region and reduces the Cauchy BCs to Dirichlet BCs, greatly simplifying the analysis. Scattering from any finite quantum mechanical potential can be modeled, including scattering in a finite waveguide geometry and in the open domain. Being numerical, our analysis goes beyond the Born Approximation, and the finite element approach allows us to transcend geometric constraints. Results of the formulation will be presented with several case studies, including spin dependent scattering, demonstrating the high accuracy and flexibility attained in this approach.
A Primer on Resonances in Quantum Mechanics
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.
Quantum mechanics of 4-derivative theories
NASA Astrophysics Data System (ADS)
Salvio, Alberto; Strumia, Alessandro
2016-04-01
A renormalizable theory of gravity is obtained if the dimension-less 4-derivative kinetic term of the graviton, which classically suffers from negative unbounded energy, admits a sensible quantization. We find that a 4-derivative degree of freedom involves a canonical coordinate with unusual time-inversion parity, and that a correspondingly unusual representation must be employed for the relative quantum operator. The resulting theory has positive energy eigenvalues, normalizable wavefunctions, unitary evolution in a negative-norm configuration space. We present a formalism for quantum mechanics with a generic norm.
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.
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.
``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.
Neutrino oscillations: Quantum mechanics vs. quantum field theory
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.
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.
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.
Logical reformulation of quantum mechanics. I. Foundations
Omnes, R.
1988-11-01
The basic rules of quantum mechanics are reformulated. They deal primarily with individual systems and do not assume that every ket may represent a physical state. The customary kinematic and dynamic rules then allow to construct consistent Boolean logics describing the history of a system, following essentially Griffiths' proposal. Logical implication is defined within these logics, the multiplicity of which reflects the complementary principle. Only one interpretive rule of quantum mechanics is necessary in such a framework. It states that these logics provide bona fide foundations for the description of a quantum system and for reasoning about it. One attempts to build up classical physics, including classical logic, on these quantum foundations. The resulting theory of measurement needs not to state a priori that the eigenvalues of an observable have to be the results of individual measurements nor to assume wave packet reduction. Both these properties can be obtained as consequences of the basic rules. One also needs not to postulate that every observable is measurable, even in principle. A proposition calculus is obtained, allowing in principle the replacement of the discussion of problems concerned with the practical interpretation of experiments by due calculations.
Hidden variables and nonlocality in quantum mechanics
NASA Astrophysics Data System (ADS)
Hemmick, Douglas Lloyd
1997-05-01
Most physicists hold a skeptical attitude toward a 'hidden variables' interpretation of quantum theory, despite David Bohm's successful construction of such a theory and John S. Bell's strong arguments in favor of the idea. The first reason for doubt concerns certain mathematical theorems (von Neumann's, Gleason's, Kochen and Specker's, and Bell's) which can be applied to the hidden variables issue. These theorems are often credited with proving that hidden variables are indeed 'impossible', in the sense that they cannot replicate the predictions of quantum mechanics. Many who do not draw such a strong conclusion nevertheless accept that hidden variables have been shown to exhibit prohibitively complicated features. The second concern is that the most sophisticated example of a hidden variables theory-that of David Bohm-exhibits non-locality, i.e., consequences of events at one place can propagate to other places instantaneously. However, neither the mathematical theorems in question nor the attribute of nonlocality detract from the importance of a hidden variables interpretation of quantum theory. Nonlocality is present in quantum mechanics itself, and is a required characteristic of any theory that agrees with the quantum mechanical predictions. We first discuss the earliest analysis of hidden variables-that of von Neumann's theorem-and review John S. Bell's refutation of von Neumann's 'impossibility proof'. We recall and elaborate on Bell's arguments regarding the theorems of Gleason, and Kochen and Specker. According to Bell, these latter theorems do not imply that hidden variables interpretations are untenable, but instead that such theories must exhibit contextuality, i.e., they must allow for the dependence of measurement results on the characteristics of both measured system and measuring apparatus. We demonstrate a new way to understand the implications of both Gleason's theorem and Kochen and Specker's theorem by noting that they prove a result we call
Applications of computational quantum mechanics
NASA Astrophysics Data System (ADS)
Temel, Burcin
This original research dissertation is composed of a new numerical technique based on Chebyshev polynomials that is applied on scattering problems, a phenomenological kinetics study for CO oxidation on RuO2 surface, and an experimental study on methanol coupling with doped metal oxide catalysts. Minimum Error Method (MEM), a least-squares minimization method, provides an efficient and accurate alternative to solve systems of ordinary differential equations. Existing methods usually utilize matrix methods which are computationally costful. MEM, which is based on the Chebyshev polynomials as a basis set, uses the recursion relationships and fast Chebyshev transforms which scale as O(N). For large basis set calculations this provides an enormous computational efficiency in the calculations. Chebyshev polynomials are also able to represent non-periodic problems very accurately. We applied MEM on elastic and inelastic scattering problems: it is more efficient and accurate than traditionally used Kohn variational principle, and it also provides the wave function in the interaction region. Phenomenological kinetics (PK) is widely used in industry to predict the optimum conditions for a chemical reaction. PK neglects the fluctuations, assumes no lateral interactions, and considers an ideal mix of reactants. The rate equations are tested by fitting the rate constants to the results of the experiments. Unfortunately, there are numerous examples where a fitted mechanism was later shown to be erroneous. We have undertaken a thorough comparison between the phenomenological equations and the results of kinetic Monte Carlo (KMC) simulations performed on the same system. The PK equations are qualitatively consistent with the KMC results but are quantitatively erroneous as a result of interplays between the adsorption and desorption events. The experimental study on methanol coupling with doped metal oxide catalysts demonstrates the doped metal oxides as a new class of catalysts
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.
Quantum mechanics without the projection postulate
NASA Astrophysics Data System (ADS)
Bub, Jeffrey
1992-05-01
I show that the quantum state ω can be interpreted as defining a probability measure on a subalgebra of the algebra of projection operators that is not fixed (as in classical statistical mechanics) but changes with ω and appropriate boundary conditions, hence with the dynamics of the theory. This subalgebra, while not embeddable into a Boolean algebra, will always admit two-valued homomorphisms, which correspond to the different possible ways in which a set of “determinate” quantities (selected by ω and the boundary conditions) can have values. The probabilities defined by ω (via the Born rule) are probabilities over these two-valued homomorphisms or value assignments. So any universe of interacting systems, including those functioning as measuring instruments, can be modelled quantum mechanically without the projection postulate.
Diffeomorphism groups and nonlinear quantum mechanics
NASA Astrophysics Data System (ADS)
Goldin, Gerald A.
2012-02-01
This talk is dedicated to my friend and collaborator, Prof. Dr. Heinz-Dietrich Doebner, on the occasion of his 80th birthday. I shall review some highlights of the approach we have taken in deriving and interpreting an interesting class of nonlinear time-evolution equations for quantum-mechanical wave functions, with few equations; more detail may be found in the references. Then I shall comment on the corresponding hydrodynamical description.
Covariant quantum mechanics applied to noncommutative geometry
NASA Astrophysics Data System (ADS)
Astuti, Valerio
2015-08-01
We here report a result obtained in collaboration with Giovanni Amelino-Camelia, first shown in the paper [1]. Applying the manifestly covariant formalism of quantum mechanics to the much studied Snyder spacetime [2] we show how it is trivial in every physical observables, this meaning that every measure in this spacetime gives the same results that would be obtained in the flat Minkowski spacetime.
The interpretation of quantum mechanics through1935
NASA Astrophysics Data System (ADS)
Cushing, J. T.
2000-11-01
I first define what I mean by the term interpretation, then trace some of the major developments in attempts to fashion an interpretation of quantum mechanics from its early mathematical formulation (ca. 1925) up through the Einstein-Podolsky-Rosen paper, Bohr's response to it, and Schrödinger's insights on entanglement, in 1935. In the process, I question some of the conventional wisdom about how a unified interpretation emerged.
Collocation method for fractional quantum mechanics
Amore, Paolo; Hofmann, Christoph P.; Saenz, Ricardo A.; Fernandez, Francisco M.
2010-12-15
We show that it is possible to obtain numerical solutions to quantum mechanical problems involving a fractional Laplacian, using a collocation approach based on little sinc functions, which discretizes the Schroedinger equation on a uniform grid. The different boundary conditions are naturally implemented using sets of functions with the appropriate behavior. Good convergence properties are observed. A comparison with results based on a Wentzel-Kramers-Brillouin analysis is performed.
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.
Hunting for Snarks in Quantum Mechanics
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}.
A quantum-mechanical relaxation model
NASA Astrophysics Data System (ADS)
Skomski, R.; Kashyap, A.; Sellmyer, D. J.
2012-04-01
The atomic origin of micromagnetic damping is investigated by developing and solving a quantum-mechanical relaxation model. A projection-operator technique is used to derive an analytical expression for the relaxation time as a function of the heat-bath and interaction parameters. The present findings are consistent with earlier research beyond the Landau-Lifshitz-Gilbert (LLG) equation and show that the underlying relaxation mechanism is very general. Zermelo's recurrence paradox means that there is no true irreversibility in non-interacting nanoparticles, but the corresponding recurrence times are very long and can be ignored in many cases.
The cognitive life of mechanical molecular models.
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
Quantum mechanics with coordinate dependent noncommutativity
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.
Bohmian Mechanics In A Macroscopic Quantum System
NASA Astrophysics Data System (ADS)
Haven, Emmanuel
2006-01-01
In the so called `causal' interpretation of quantum mechanics, an electron is considered as a particle and such particle is influenced not only by a classical but also by a so called quantum potential. This idea was developed by Professor Bohm in an important paper. In this paper we use some of the basics of this interpretation in a financial option pricing environment. The causal interpretation allows for trajectories. Path breaking work by Professors Bohm and Hiley and Khrennikov and Choustova have made that the causal interpretation is a step closer to potential applications in social science. In this paper we consider the wave function as a wave of information. We consider the gradient of the phase of this wave function and show how the option price could be influenced by this gradient.
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.
Unstable trajectories and the quantum mechanical uncertainty
NASA Astrophysics Data System (ADS)
Moser, Hans R.
2008-08-01
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.
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.
Quantum time and spatial localization in relativistic quantum mechanics
NASA Astrophysics Data System (ADS)
von Zuben, Francis Stephen Geisler
1999-11-01
Two related problems in relativistic quantum mechanics, the apparent superluminal propagation of initially localized particles, and the dependence of their localization on the motion of the observer, are analyzed in the context of the theory of constraints. Time and energy operators are introduced for the free relativistic particle, and a parametrization invariant formulation is obtained through Dirac constraint theory. The resulting description is of a system constrained in momentum and energy, but not in position or time, for which observables are constants of the motion. The Klein-Gordon equation is recovered on a physical Hilbert space, constructed via integration over the proper time from an augmented Hilbert space, wherein time and energy are dynamical variables. It is shown that the position observable acts on states in the augmented space; those states having strictly positive energy are non-local in time. Localization arises on a particular space-like hyperplane from quantum interference in time, position measurements receiving contributions from the past and future. Apparent causality problems are resolved by noting that, as the particle is potentially in the past, it can propagate to distant regions without exceeding the speed of light. Non-locality of the same system to a moving observer is due to Lorentz rotation of spatial axes out of the interference minimum.
Murphy, Robert B.; Philipp, Dean M.; Friesner, Richard A.
2000-07-13
A QM/MM method, using our previously developed frozen orbital QM/MM interface methodology, is presented as a general, accurate, and computationally efficient model for studying chemical problems in a protein environment. The method, its parameterization, and a preliminary application to modeling cytochrome P-450 chemistry are presented.
The metaphysics of quantum mechanics: Modal interpretations
NASA Astrophysics Data System (ADS)
Gluck, Stuart Murray
2004-11-01
This dissertation begins with the argument that a preferred way of doing metaphysics is through philosophy of physics. An understanding of quantum physics is vital to answering questions such as: What counts as an individual object in physical ontology? Is the universe fundamentally indeterministic? Are indiscernibles identical? This study explores how the various modal interpretations of quantum mechanics answer these sorts of questions; modal accounts are one of the two classes of interpretations along with so-called collapse accounts. This study suggests a new alternative within the class of modal views that yields a more plausible ontology, one in which the Principle of the Identity of Indisceribles is necessarily true. Next, it shows that modal interpretations can consistently deny that the universe must be fundamentally indeterministic so long as they accept certain other metaphysical commitments: either a perfect initial distribution of states in the universe or some form of primitive dispositional properties. Finally, the study sketches out a future research project for modal interpretations based on developing quantified quantum logic.
Supersymmetric quantum mechanics and its applications
Sukumar, C.V.
2004-12-23
The Hamiltonian in Supersymmetric Quantum Mechanics is defined in terms of charges that obey the same algebra as that of the generators of supersymmetry in field theory. The consequences of this symmetry for the spectra of the component parts that constitute the supersymmetric system are explored. The implications of supersymmetry for the solutions of the Schroedinger equation, the Dirac equation, the inverse scattering theory and the multi-soliton solutions of the KdV equation are examined. Applications to scattering problems in Nuclear Physics with specific reference to singular potentials which arise from considerations of supersymmetry will be discussed.
Landau problem in noncommutative quantum mechanics
NASA Astrophysics Data System (ADS)
Sayipjamal, Dulat; Li, Kang
2008-02-01
The Landau problem in non-commutative quantum mechanics (NCQM) is studied. First by solving the Schrödinger equations on noncommutative (NC) space we obtain the Landau energy levels and the energy correction that is caused by space-space noncommutativity. Then we discuss the noncommutative phase space case, namely, space-space and momentum-momentum non-commutative case, and we get the explicit expression of the Hamiltonian as well as the corresponding eigenfunctions and eigenvalues. Supported by National Natural Science Foundation of China (10465004, 10665001, 10575026) and Abdus Salam ICTP, Trieste, Italy
Differentiability of correlations in realistic quantum mechanics
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.
Quantum Mechanical Study of Nanoscale MOSFET
NASA Technical Reports Server (NTRS)
Svizhenko, Alexei; Anantram, M. P.; Govindan, T. R.; Biegel, Bryan
2001-01-01
The steady state characteristics of MOSFETS that are of practical Interest are the drive current, off-current, dope of drain current versus drain voltage, and threshold voltage. In this section, we show that quantum mechanical simulations yield significantly different results from drift-diffusion based methods. These differences arise because of the following quantum mechanical features: (I) polysilicon gate depletion in a manner opposite to the classical case (II) dependence of the resonant levels in the channel on the gate voltage, (III) tunneling of charge across the gate oxide and from source to drain, (IV) quasi-ballistic flow of electrons. Conclusions dI/dV versus V does not increase in a manner commensurate with the increase in number of subbands. - The increase in dI/dV with bias is much smaller then the increase in the number of subbands - a consequence of bragg reflection. Our calculations show an increase in transmission with length of contact, as seen in experiments. It is desirable for molecular electronics applications to have a small contact area, yet large coupling. In this case, the circumferential dependence of the nanotube wave function dictates: - Transmission in armchair tubes saturates around unity - Transmission in zigzag tubes saturates at two.
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.
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.
A quantum protective mechanism in photosynthesis
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
Supersymmetric quantum mechanics and the Korteweg--de Vries hierarchy
Grant, A.K.; Rosner, J.L. )
1994-05-01
The connection between supersymmetric quantum mechanics and the Korteweg--de Vries (KdV) equation is discussed, with particular emphasis on the KdV conservation laws. It is shown that supersymmetric quantum mechanics aids in the derivation of the conservation laws, and gives some insight into the Miura transformation that converts the KdV equation into the modified KdV equation. The construction of the [tau] function by means of supersymmetric quantum mechanics is discussed.
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…
NASA Astrophysics Data System (ADS)
Mugur-Schächter, Mioara
1993-01-01
In previous works we have established that the spacetime probabilistic organization of the quantum theory is determined by the spacetime characteristics of the operations by which the observer produces the objects to be studied (“states” of microsystems) and obtains qualifications of these. Guided by this first conclusion, we have then built a “general syntax of relativized conceptualization” where any description is explicitly and systematically referred to the two basic epistemic operations by which the conceptor introduces the object to be qualified and then obtains qualifications of it. Inside this syntax there emerges a general typology of the relativized descriptions. Here we show that with respect to this typology the type of the predictive quantum mechanical descriptions acquires a precise definition. It appears that the quantum mechanical formalism has captured and has expressed directly in a mathematical language the most complex form in which can occur a first descriptional phase that lies universally at the bottom of any chain of conceptualization. The main features of the Hilbert-Dirac algorithms are decoded in terms of the general syntax of relativized conceptualization. This renders explicit the semantical contents of the quantum mechanical representations relating each one of these to its mathematical quantum mechanical expression. Basic insufficiencies are thus identified and, correlatively, false problems as well as answers to these, or guides toward answers. Globally the results obtained provide a basis for future attempts at a general mathematical representation of the processes of conceptualization. “Il pourrait, en effet, être dangereux pour l'avenir de la Physique qu'elle se contente trop facilement de purs formalismes, d'images floues et d'explications toutes verbales s'exprimant par des mots à signification imprécise”—Louis de Broglie, Certitudes et Incertitudes de la Science (Albin Michel, Paris, 1965).
NASA Astrophysics Data System (ADS)
Chang, Lay Nam; Lewis, Zachary; Minic, Djordje; Takeuchi, Tatsu
2013-12-01
We propose mutant versions of quantum mechanics constructed on vector spaces over the finite Galois fields GF(3) and GF(9). The mutation we consider here is distinct from what we proposed in previous papers on Galois field quantum mechanics. In this new mutation, the canonical expression for expectation values is retained instead of that for probabilities. In fact, probabilities are indeterminate. Furthermore, it is shown that the mutant quantum mechanics over the finite field GF(9) exhibits super-quantum correlations (i.e. the Bell-Clauser-Horne-Shimony-Holt bound is 4). We comment on the fundamental physical importance of these results in the context of quantum gravity.
Three Attempts at Two Axioms for Quantum Mechanics
NASA Astrophysics Data System (ADS)
Rohrlich, Daniel
The axioms of nonrelativistic quantum mechanics lack clear physical meaning. In particular, they say nothing about nonlocality. Yet quantum mechanics is not only nonlocal, it is twice nonlocal: there are nonlocal quantum correlations, and there is the Aharonov-Bohm effect, which implies that an electric or magnetic field here may act on an electron there. Can we invert the logical hierarchy? That is, can we adopt nonlocality as an axiom for quantum mechanics and derive quantum mechanics from this axiom and an additional axiom of causality? Three versions of these two axioms lead to three different theories, characterized by "maximal nonlocal correlations", "jamming" and "modular energy". Where is quantum mechanics in these theories?
Symmetry as a foundational concept in Quantum Mechanics
NASA Astrophysics Data System (ADS)
Ziaeepour, Houri
2015-07-01
Symmetries are widely used in modeling quantum systems but they do not contribute in postulates of quantum mechanics. Here we argue that logical, mathematical, and observational evidence require that symmetry should be considered as a fundamental concept in the construction of physical systems. Based on this idea, we propose a series of postulates for describing quantum systems, and establish their relation and correspondence with axioms of standard quantum mechanics. Through some examples we show that this reformulation helps better understand some of ambiguities of standard description. Nonetheless its application is not limited to explaining confusing concept and it may be a necessary step toward a consistent model of quantum cosmology and gravity.
Paul A.M. Dirac's The Principles of Quantum Mechanics
NASA Astrophysics Data System (ADS)
Brown, Laurie M.
2006-12-01
Paul A.M. Dirac’s book, The Principles of Quantum Mechanics, summarized the foundations of a new science, much of which was his own creation. It expressed the spirit of the new quantum mechanics, creating a descriptive language that we still use. I discuss the successive editions of Dirac’s book and their critical reception, noting changes, especially in the formulation of the general theory and in its treatment of relativistic quantum theory and quantum electrodynamics. In the case of the later editions, I discuss Dirac’s negative attitude toward renormalized quantum electrodynamics.
Causal localizations in relativistic quantum mechanics
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.
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.
Harmonizing General Relativity with Quantum Mechanics
NASA Astrophysics Data System (ADS)
Alfonso-Faus, Antonio
2007-04-01
Gravitation is the common underlying texture between General Relativity and Quantum Mechanics. We take gravitation as the link that can make possible the marriage between these two sciences. We use here the duality of Nature for gravitation: A continuous warped space, wave-like, and a discrete quantum gas, particle-like, both coexistent and producing an equilibrium state in the Universe. The result is a static, non expanding, spherical, unlimited and finite Universe, with no cosmological constant and no dark energy. Macht's Principle is reproduced here by the convergence of the two cosmological equations of Einstein. From this a Mass Boom concept is born given by M = t, M the mass of the Universe and t its age. Also a decreasing speed of light is the consequence of the Mass Boom, c = 1/t, which explains the Supernovae Type Ia observations without the need of expansion (nor, of course, accelerated expansion). Our Mass Boom model completely wipes out the problems and paradoxes built in the Big Bang model, like the horizon, monopole, entropy, flatness, fine tuning, etc. It also eliminates the need for inflation.
Supersymmetric Quantum Mechanics For Atomic Electronic Systems
NASA Astrophysics Data System (ADS)
Markovich, Thomas; Biamonte, Mason; Kouri, Don
2012-02-01
We employ our new approach to non-relativistic supersymmetric quantum mechanics (SUSY-QM), (J. Phys. Chem. A 114, 8202(2010)) for any number of dimensions and distinguishable particles, to treat the hydrogen atom in full three-dimensional detail. In contrast to the standard one-dimensional radial equation SUSY-QM treatment of the hydrogen atom, where the superpotential is a scalar, in a full three-dimensional treatment, it is a vector which is independent of the angular momentum quantum number. The original scalar Schr"odinger Hamiltonian operator is factored into vector ``charge'' operators: Q and Q^. Using these operators, the first sector Hamiltonian is written as H1= Q^.Q + E0^1. The second sector Hamiltonian is a tensor given by H2= Q Q^ + E0^11 and is isospectral with H1. The second sector ground state, ψ0^(2), can be used to obtain the excited state wave functions of the first sector by application of the adjoint charge operator. We then adapt the aufbau principle to show this approach can be applied to treat the helium atom.
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.
Tampering detection system using quantum-mechanical systems
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.
A Link between Quantum Logic and Categorical Quantum Mechanics
NASA Astrophysics Data System (ADS)
Harding, John
2009-03-01
Abramsky and Coecke (Proceedings of the 19th Annual IEEE Symposium on Logic in Computer Science, pp. 415-425, IEEE Comput. Soc., New York, 2004) have recently introduced an approach to finite dimensional quantum mechanics based on strongly compact closed categories with biproducts. In this note it is shown that the projections of any object A in such a category form an orthoalgebra Proj A. Sufficient conditions are given to ensure this orthoalgebra is an orthomodular poset. A notion of a preparation for such an object is given by Abramsky and Coecke, and it is shown that each preparation induces a finitely additive map from Proj A to the unit interval of the semiring of scalars for this category. The tensor product for the category is shown to induce an orthoalgebra bimorphism Proj A× Proj B→ Proj ( A ⊗ B) that shares some of the properties required of a tensor product of orthoalgebras. These results are established in a setting more general than that of strongly compact closed categories. Many are valid in dagger biproduct categories, others require also a symmetric monoidal tensor compatible with the dagger and biproducts. Examples are considered for several familiar strongly compact closed categories.
Quantum mechanics without an equation of motion
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.
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.
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.
New methods for quantum mechanical reaction dynamics
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.
A causal net approach to relativistic quantum mechanics
NASA Astrophysics Data System (ADS)
Bateson, R. D.
2012-05-01
In this paper we discuss a causal network approach to describing relativistic quantum mechanics. Each vertex on the causal net represents a possible point event or particle observation. By constructing the simplest causal net based on Reichenbach-like conjunctive forks in proper time we can exactly derive the 1+1 dimension Dirac equation for a relativistic fermion and correctly model quantum mechanical statistics. Symmetries of the net provide various quantum mechanical effects such as quantum uncertainty and wavefunction, phase, spin, negative energy states and the effect of a potential. The causal net can be embedded in 3+1 dimensions and is consistent with the conventional Dirac equation. In the low velocity limit the causal net approximates to the Schrodinger equation and Pauli equation for an electromagnetic field. Extending to different momentum states the net is compatible with the Feynman path integral approach to quantum mechanics that allows calculation of well known quantum phenomena such as diffraction.
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.
Fragment quantum mechanical calculation of proteins and its applications.
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
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.
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.
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…
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…
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…
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…
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…
A comparative review of four formulations of noncommutative quantum mechanics
NASA Astrophysics Data System (ADS)
Gouba, Laure
2016-07-01
Four formulations of quantum mechanics on noncommutative Moyal phase spaces are reviewed. These are the canonical, path-integral, Weyl-Wigner and systematic formulations. Although all these formulations represent quantum mechanics on a phase space with the same deformed Heisenberg algebra, there are mathematical and conceptual differences which we discuss.
Dynamic Multiscale Quantum Mechanics/Electromagnetics Simulation Method.
Meng, Lingyi; Yam, ChiYung; Koo, SiuKong; Chen, Quan; Wong, Ngai; Chen, GuanHua
2012-04-10
A newly developed hybrid quantum mechanics and electromagnetics (QM/EM) method [Yam et al. Phys. Chem. Chem. Phys.2011, 13, 14365] is generalized to simulate the real time dynamics. Instead of the electric and magnetic fields, the scalar and vector potentials are used to integrate Maxwell's equations in the time domain. The TDDFT-NEGF-EOM method [Zheng et al. Phys. Rev. B2007, 75, 195127] is employed to simulate the electronic dynamics in the quantum mechanical region. By allowing the penetration of a classical electromagnetic wave into the quantum mechanical region, the electromagnetic wave for the entire simulating region can be determined consistently by solving Maxwell's equations. The transient potential distributions and current density at the interface between quantum mechanical and classical regions are employed as the boundary conditions for the quantum mechanical and electromagnetic simulations, respectively. Charge distribution, current density, and potentials at different temporal steps and spatial scales are integrated seamlessly within a unified computational framework. PMID:26596737
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.
A snapshot of foundational attitudes toward quantum mechanics
NASA Astrophysics Data System (ADS)
Schlosshauer, Maximilian; Kofler, Johannes; Zeilinger, Anton
2013-08-01
Foundational investigations in quantum mechanics, both experimental and theoretical, gave birth to the field of quantum information science. Nevertheless, the foundations of quantum mechanics themselves remain hotly debated in the scientific community, and no consensus on essential questions has been reached. Here, we present the results of a poll carried out among 33 participants of a conference on the foundations of quantum mechanics. The participants completed a questionnaire containing 16 multiple-choice questions probing opinions on quantum-foundational issues. Participants included physicists, philosophers, and mathematicians. We describe our findings, identify commonly held views, and determine strong, medium, and weak correlations between the answers. Our study provides a unique snapshot of current views in the field of quantum foundations, as well as an analysis of the relationships between these views.
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
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
High Spin Baryons in Quantum Mechanical Chromodynamics
Kirchbach, M.; Compean, C. B.
2009-04-20
A framework of quantum mechanical chromodynamics (QMCD) is developed with the aim to place the description of the nucleon on a comparable footing with Schroedinger's quantum mechanical treatment of the hydrogen atom. Such indeed turns out to be possible upon replacing the (e{sup -}-p) by a (q-qq) system, on the one hand, and the Coulomb potential by the recently reported by us exactly solvable trigonometric extension of the Cornell (TEC) potential, on the other. The TEC potential translates the inverse distance potential in ordinary flat space to a space of constant positive curvature, the 3D hypersphere, a reason for which both potentials have the SO(4) and SO(2, 1) symmetries in common. In effect, the nucleon spectrum, inclusive its {delta} branch, acquire the degeneracy patterns of the electron excitations with spin in {sup 1}H without copying them, however. There are two essential differences between the N({delta}) and H atom spectra. The first concerns the parity of the states which can be unnatural for the N and {delta} excitations due to compositeness of the diquark, the second refers to the level splittings in the baryon spectra which contain besides the Balmer term also its inverse of opposite sign. Our scheme reproduces the complete number of states (except the hybrid {delta}(1600)), predicts a total of 33 new resonances, and explains the splittings of the N and {delta} levels containing high-spin resonances. It also describes accurately the proton electric charge form factor. We here calculate the potential in momentum space (instantaneous effective gluon propagator) as a Fourier transform of the TEC potential and show that the concept of curvature allows to avoid the integral divergences suffered by schemes based on power potentials. We find a propagator that is finite at origin, likely to produce confinement. The advocated new potential picture allows for deconfinement too as effect of space flattening in the limit of infinite radius of the 3D
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 .
New Formulation of Statistical Mechanics Using Thermal Pure Quantum States
NASA Astrophysics Data System (ADS)
Sugiura, Sho; Shimizu, Akira
2014-03-01
We formulate statistical mechanics based on a pure quantum state, which we call a "thermal pure quantum (TPQ) state". A single TPQ state gives not only equilibrium values of mechanical variables, such as magnetization and correlation functions, but also those of genuine thermodynamic variables and thermodynamic functions, such as entropy and free energy. Among many possible TPQ states, we discuss the canonical TPQ state, the TPQ state whose temperature is specified. In the TPQ formulation of statistical mechanics, thermal fluctuations are completely included in quantum-mechanical fluctuations. As a consequence, TPQ states have much larger quantum entanglement than the equilibrium density operators of the ensemble formulation. We also show that the TPQ formulation is very useful in practical computations, by applying the formulation to a frustrated two-dimensional quantum spin system.
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.
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.
Can you do quantum mechanics without Einstein?
NASA Astrophysics Data System (ADS)
Kim, Y. S.; Noz, Marilyn E.
2007-02-01
The present form of quantum mechanics is based on the Copenhagen school of interpretation. Einstein did not belong to the Copenhagen school, because he did not believe in probabilistic interpretation of fundamental physical laws. This is the reason why we are still debating whether there is a more deterministic theory. One cause of this separation between Einstein and the Copenhagen school could have been that the Copenhagen physicists thoroughly ignored Einstein's main concern: the principle of relativity. Paul A. M. Dirac was the first one to realize this problem. Indeed, from 1927 to 1963, Paul A. M. Dirac published at least four papers to study the problem of making the uncertainty relation consistent with Einstein's Lorentz covariance. It is interesting to combine those papers by Dirac to make the uncertainty relation consistent with relativity. It is shown that the mathematics of two coupled oscillators enables us to carry out this job. We are then led to the question of whether the concept of localized probability distribution is consistent with Lorentz covariance.
Quantum mechanics with a quartic dispersion law
NASA Astrophysics Data System (ADS)
Ruhl, Joanna
Creation of three-dimensional matter waves, the three-dimensional analog of one-dimensional solitons, has been a goal of experimental physics for some time. A recent proposal has suggested that changing the dispersion law from quadratic to quartic for ultra cold atoms in a shaken lattice should allow for the creation of these objects. In this thesis, we develop the theoretical basis for quantum mechanics with a quartic dispersion law. The probability current functional is constructed from the corresponding time-dependent Schrodinger equation, and used to derive the junction conditions that connect the derivatives of the wavefunction on one side of a potential discontinuity to the ones on the other side. Reflection and transmission amplitudes are determined for scattering problems concerning both step potentials and rectangular barriers/wells. For sufficiently narrow barriers/wells, we show that a delta-potential constitutes a simple but reliable model for the scatterer. The scattering properties of wide barriers/wells are consistent with the predictions of the classical theory. Finally, we find the eigenstates and eigenenergies of a particle in an infinitely deep well. A simple approximate expression for the high-energy spectrum is obtained; it is found to be fully consistent with Weyl's law. Our results should aid in the development of experimental systems capable of creating and sustaining self-supporting, mobile, three-dimensional matter waves.
"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…
Quantum Hamilton Mechanics and the Theory of Quantization Conditions
NASA Astrophysics Data System (ADS)
Bracken, Paul
A formulation of quantum mechanics in terms of complex canonical variables is presented. It is seen that these variables are governed by Hamilton's equations. It is shown that the action variables need to be quantized. By formulating a quantum Hamilton equation for the momentum variable, the energies for two different systems are determined. Quantum canonical transformation theory is introduced and the geometrical significance of a set of generalized quantization conditions which are obtained is discussed.
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
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.
Bell operator and Gaussian squeezed states in noncommutative quantum mechanics
NASA Astrophysics Data System (ADS)
Bastos, Catarina; Bernardini, Alex E.; Bertolami, Orfeu; Dias, Nuno Costa; Prata, João Nuno
2016-05-01
We examine putative corrections to the Bell operator due to the noncommutativity in the phase space. Starting from a Gaussian squeezed envelope whose time evolution is driven by commutative (standard quantum mechanics) and noncommutative dynamics, respectively, we conclude that although the time-evolving covariance matrix in the noncommutative case is different from the standard case, the squeezing parameter dominates and there are no noticeable noncommutative corrections to the Bell operator. This indicates that, at least for squeezed states, the privileged states to test Bell correlations, noncommutativity versions of quantum mechanics remain as nonlocal as quantum mechanics itself.
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…
Quantum mechanical generalization of the balistic electron wind theory
NASA Astrophysics Data System (ADS)
Lacina, A.
1980-06-01
The Fiks' quasiclassical theory of the electron wind force is quantum mechanically generalized. Within the framework of this generalization the space dependence of the electron wind force is calculated in the vicinity of an interface between two media. It is found that quantum corrections may be comparable with or even greater than corresponding quasiclassical values.
Why space has three dimensions: A quantum mechanical explanation
NASA Astrophysics Data System (ADS)
Marcer, Peter; Schempp, Walter
2000-05-01
The theoretical physics of a quantum mechanical model of space, relativistic quantum holography, is described. It specifies three dimensions, such as is validated by the nature of our spatial experience, but where additionally, quantum non-locality, which Feynman described as the only mystery of quantum theory, is made manifest by means of observable phase relationships. For example, synchronicity between events, and other phenomena such as are described by the geometric/Berry phase, etc., which are outside the bounds of classical explanation. It can therefore be hypothesized: a) that we live in a entirely quantum mechanical world/universe and not a classical mechanical one (where quantum phenomena are confined to the microscopic scale) as is the current generally held scientific view, b) that three spatial dimensions are a fundamental consequence of quantum mechanics, c) that quantum holography is a natural candidate to explain quantum gravity, such that mass/inertia concerns not the eigenvalues of some operator, but rather the observable gauge invariant phases of a state vector, postulated to be that of the universe itself, as a whole, and d) that this model provides a natural explanation in terms of relativistic quantum signal processing of any each individual's perception and cognition will be of a three dimensional world, defined similarly in relation to each individual's quantum state vector, describing its mind/body and associated gauge invariant phases or mindset, which have observable consequences, such that mental processes and events can cause neural events and processes! These testable hypotheses, if validated, will have profound implications for our understanding, radically changing our scientific perspective on the world, as we enter the new millennium. .
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.
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
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
Conservation of information and the foundations of quantum mechanics
NASA Astrophysics Data System (ADS)
Chiribella, Giulio; Scandolo, Carlo Maria
2015-05-01
We review a recent approach to the foundations of quantum mechanics inspired by quantum information theory [1, 2]. The approach is based on a general framework, which allows one to address a large class of physical theories which share basic information-theoretic features. We first illustrate two very primitive features, expressed by the axioms of causality and purity-preservation, which are satisfied by both classical and quantum theory. We then discuss the axiom of purification, which expresses a strong version of the Conservation of Information and captures the core of a vast number of protocols in quantum information. Purification is a highly non-classical feature and leads directly to the emergence of entanglement at the purely conceptual level, without any reference to the superposition principle. Supplemented by a few additional requirements, satisfied by classical and quantum theory, it provides a complete axiomatic characterization of quantum theory for finite dimensional systems.
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.
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)
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.
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.
Scattering in the Euclidean formulation of relativistic quantum mechanics
NASA Astrophysics Data System (ADS)
Polyzou, Wayne
2013-10-01
Euclidean relativistic quantum mechanics is a formulation of relativistic quantum mechanics based on the Osterwalder-Schrader reconstruction theorem that exploits the logical independence of locality from the rest of the axioms of Euclidean field theory. I discuss the properties of Euclidean Green functions necessary for the existence of Møller wave operators and the construction of these wave operators in this formalism. Supported by the US Department of Energy, Grant - DE-AC02-81ER40038.
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.
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.
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.
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
Quantum mechanical effects in plasmonic structures with subnanometre gaps
Zhu, Wenqi; Esteban, Ruben; Borisov, Andrei G.; Baumberg, Jeremy J.; Nordlander, Peter; Lezec, Henri J.; Aizpurua, Javier; Crozier, Kenneth B.
2016-01-01
Metallic structures with nanogap features have proven highly effective as building blocks for plasmonic systems, as they can provide a wide tuning range of operating frequencies and large near-field enhancements. Recent work has shown that quantum mechanical effects such as electron tunnelling and nonlocal screening become important as the gap distances approach the subnanometre length-scale. Such quantum effects challenge the classical picture of nanogap plasmons and have stimulated a number of theoretical and experimental studies. This review outlines the findings of many groups into quantum mechanical effects in nanogap plasmons, and discusses outstanding challenges and future directions. PMID:27255556
Quantum mechanical effects in plasmonic structures with subnanometre gaps
NASA Astrophysics Data System (ADS)
Zhu, Wenqi; Esteban, Ruben; Borisov, Andrei G.; Baumberg, Jeremy J.; Nordlander, Peter; Lezec, Henri J.; Aizpurua, Javier; Crozier, Kenneth B.
2016-06-01
Metallic structures with nanogap features have proven highly effective as building blocks for plasmonic systems, as they can provide a wide tuning range of operating frequencies and large near-field enhancements. Recent work has shown that quantum mechanical effects such as electron tunnelling and nonlocal screening become important as the gap distances approach the subnanometre length-scale. Such quantum effects challenge the classical picture of nanogap plasmons and have stimulated a number of theoretical and experimental studies. This review outlines the findings of many groups into quantum mechanical effects in nanogap plasmons, and discusses outstanding challenges and future directions.
An axiomatic formulation of the Montevideo interpretation of quantum mechanics
NASA Astrophysics Data System (ADS)
Gambini, Rodolfo; García-Pintos, Luis Pedro; Pullin, Jorge
We make a first attempt to axiomatically formulate the Montevideo interpretation of quantum mechanics. In this interpretation environmental decoherence is supplemented with loss of coherence due to the use of realistic clocks to measure time to solve the measurement problem. The resulting formulation is framed entirely in terms of quantum objects. Unlike in ordinary quantum mechanics, classical time only plays the role of an unobservable parameter. The formulation eliminates any privileged role of the measurement process giving an objective definition of when an event occurs in a system.
Quantum mechanical effects in plasmonic structures with subnanometre gaps.
Zhu, Wenqi; Esteban, Ruben; Borisov, Andrei G; Baumberg, Jeremy J; Nordlander, Peter; Lezec, Henri J; Aizpurua, Javier; Crozier, Kenneth B
2016-01-01
Metallic structures with nanogap features have proven highly effective as building blocks for plasmonic systems, as they can provide a wide tuning range of operating frequencies and large near-field enhancements. Recent work has shown that quantum mechanical effects such as electron tunnelling and nonlocal screening become important as the gap distances approach the subnanometre length-scale. Such quantum effects challenge the classical picture of nanogap plasmons and have stimulated a number of theoretical and experimental studies. This review outlines the findings of many groups into quantum mechanical effects in nanogap plasmons, and discusses outstanding challenges and future directions. PMID:27255556
Electron exchange-correlation in quantum mechanics
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.
'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.
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.
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.
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
Multiple-event probability in general-relativistic quantum mechanics
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.
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
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…
The Transactional Interpretation of Quantum Mechanics
NASA Astrophysics Data System (ADS)
Kastner, Ruth E.
2012-10-01
Preface; 1. Introduction: quantum peculiarities; 2. The map vs the territory; 3. The original TI: fundamentals; 4. The new possibilist TI: fundamentals; 5. Challenges, replies, and applications; 6. PTI and relativity; 7. The metaphysics of possibility; 8. PTI and 'spacetime'; 9. Epilogue: more than meets the eye; Appendixes; References; Index.
Lattice Boltzmann equation for relativistic quantum mechanics.
Succi, Sauro
2002-03-15
Relativistic versions of the quantum lattice Boltzmann equation are discussed. It is shown that the inclusion of nonlinear interactions requires the standard collision operator to be replaced by a pair of dynamic fields coupling to the relativistic wave function in a way which can be described by a multicomponent complex lattice Boltzmann equation. PMID:16210189
Foundations of a spacetime path formalism for relativistic quantum mechanics
Seidewitz, Ed
2006-11-15
Quantum field theory is the traditional solution to the problems inherent in melding quantum mechanics with special relativity. However, it has also long been known that an alternative first-quantized formulation can be given for relativistic quantum mechanics, based on the parametrized paths of particles in spacetime. Because time is treated similarly to the three space coordinates, rather than as an evolution parameter, such a spacetime approach has proved particularly useful in the study of quantum gravity and cosmology. This paper shows how a spacetime path formalism can be considered to arise naturally from the fundamental principles of the Born probability rule, superposition, and Poincare invariance. The resulting formalism can be seen as a foundation for a number of previous parametrized approaches in the literature, relating, in particular, 'off-shell' theories to traditional on-shell quantum field theory. It reproduces the results of perturbative quantum field theory for free and interacting particles, but provides intriguing possibilities for a natural program for regularization and renormalization. Further, an important consequence of the formalism is that a clear probabilistic interpretation can be maintained throughout, with a natural reduction to nonrelativistic quantum mechanics.
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.
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.
Comment on 'Nonlocality, Counterfactuals and Quantum Mechanics'
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.
Quantum mechanics from an equivalence principle
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.
A modified Lax-Phillips scattering theory for quantum mechanics
NASA Astrophysics Data System (ADS)
Strauss, Y.
2015-07-01
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.
A modified Lax-Phillips scattering theory for quantum mechanics
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.
Modeling Quantum Mechanical Observers via Neural-Glial Networks
NASA Astrophysics Data System (ADS)
Konishi, Eiji
2012-07-01
We investigate the theory of observers in the quantum mechanical world by using a novel model of the human brain which incorporates the glial network into the Hopfield model of the neural network. Our model is based on a microscopic construction of a quantum Hamiltonian of the synaptic junctions. Using the Eguchi-Kawai large N reduction, we show that, when the number of neurons and astrocytes is exponentially large, the degrees of freedom (d.o.f) of the dynamics of the neural and glial networks can be completely removed and, consequently, that the retention time of the superposition of the wavefunctions in the brain is as long as that of the microscopic quantum system of pre-synaptics sites. Based on this model, the classical information entropy of the neural-glial network is introduced. Using this quantity, we propose a criterion for the brain to be a quantum mechanical observer.
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.
Standard quantum mechanics featuring probabilities instead of wave functions
Manko, V. I. Manko, O. V.
2006-06-15
A new formulation of quantum mechanics (probability representation) is discussed. In this representation, a quantum state is described by a standard positive definite probability distribution (tomogram) rather than by a wave function. An unambiguous relation (analog of Radon transformation) between the density operator and a tomogram is constructed both for continuous coordinates and for spin variables. A novel feature of a state, tomographic entropy, is considered, and its connection with von Neumann entropy is discussed. A one-to-one map of quantum observables (Hermitian operators) on positive probability distributions is found.
ysteries, Puzzles, and Paradoxes in Quantum Mechanics. Proceedings
Rodolfo, B.
1999-02-01
These proceedings represent papers presented at the Mysteries, Puzzles, and Paradoxes in Quantum Mechanics Workshop held in Italy, in August 1998. The Workshop was devoted to recent experimental and theoretical advances such as new interference, effects, the quantum eraser, non{minus}disturbing and Schroedinger{minus}cat{minus}like states, experiments, EPR correlations, teleportation, superluminal effects, quantum information and computing, locality and causality, decoherence and measurement theory. Tachyonic information transfer was also discussed. There were 45 papers presented at the conference,out of which 2 have been abstracted for the Energy,Science and Technology database.(AIP)
Models on the boundary between classical and quantum mechanics.
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
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
Quantum mechanical fragment methods based on partitioning atoms or partitioning coordinates.
Wang, Bo; Yang, Ke R; Xu, Xuefei; Isegawa, Miho; Leverentz, Hannah R; Truhlar, Donald G
2014-09-16
Conspectus The development of more efficient and more accurate ways to represent reactive potential energy surfaces is a requirement for extending the simulation of large systems to more complex systems, longer-time dynamical processes, and more complete statistical mechanical sampling. One way to treat large systems is by direct dynamics fragment methods. Another way is by fitting system-specific analytic potential energy functions with methods adapted to large systems. Here we consider both approaches. First we consider three fragment methods that allow a given monomer to appear in more than one fragment. The first two approaches are the electrostatically embedded many-body (EE-MB) expansion and the electrostatically embedded many-body expansion of the correlation energy (EE-MB-CE), which we have shown to yield quite accurate results even when one restricts the calculations to include only electrostatically embedded dimers. The third fragment method is the electrostatically embedded molecular tailoring approach (EE-MTA), which is more flexible than EE-MB and EE-MB-CE. We show that electrostatic embedding greatly improves the accuracy of these approaches compared with the original unembedded approaches. Quantum mechanical fragment methods share with combined quantum mechanical/molecular mechanical (QM/MM) methods the need to treat a quantum mechanical fragment in the presence of the rest of the system, which is especially challenging for those parts of the rest of the system that are close to the boundary of the quantum mechanical fragment. This is a delicate matter even for fragments that are not covalently bonded to the rest of the system, but it becomes even more difficult when the boundary of the quantum mechanical fragment cuts a bond. We have developed a suite of methods for more realistically treating interactions across such boundaries. These methods include redistributing and balancing the external partial atomic charges and the use of tuned fluorine
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 á la Leggett. In these experiments, entanglements are achieved between degrees of freedom in a single-particle: spin, path and energy degrees of freedom are manipulated coherently and entangled. Both experiments manifest the fact that quantum contextuality is valid for phenomena with matter waves with high precision. In addition, another experiment is described which deals with error-disturbance uncertainty relation: we have experimentally tested error-disturbance uncertainty relations, one is derived by Heisenberg and the other by Ozawa. Experimental results confirm the fact that the Heisenberg's uncertainty relation is often violated and that the new relation by Ozawa is always larger than the limit. At last, as an example of a counterfactual phenomenon of quantum mechanics, observation of so-called quantum Cheshire Cat is carried out by using neutron interferometer. Experimental results suggest that pre- and post-selected neutrons travel through one of the arms of the interferometer while their magnetic moment is located in the other arm.
Quantum mechanics, gravity and modified quantization relations.
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
Uniqueness of conserved currents in quantum mechanics
NASA Astrophysics Data System (ADS)
Holland, P.
2003-10-01
It is proved by a functional method that the conventional expression for the Dirac current is the only conserved 4-vector implied by the Dirac equation that is a function of just the quantum state. The demonstration is extended to derive the unique conserved currents implied by the coupled Maxwell-Dirac equations and the Klein-Gordon equation. The uniqueness of the usual Pauli and Schrödinger currents follows by regarding these as the non-relativistic limits of the Dirac and Klein-Gordon currents, respectively. The existence and properties of further conserved vectors that are not functions of just the state is examined.
Generalized coherent states under deformed quantum mechanics with maximum momentum
NASA Astrophysics Data System (ADS)
Ching, Chee Leong; Ng, Wei Khim
2013-10-01
Following the Gazeau-Klauder approach, we construct generalized coherent states (GCS) as the quantum simulator to examine the deformed quantum mechanics, which exhibits an intrinsic maximum momentum. We study deformed harmonic oscillators and compute their probability distribution and entropy of states exactly. Also, a particle in an infinite potential box is studied perturbatively. In particular, unlike usual quantum mechanics, the present deformed case increases the entropy of the Planck scale quantum optical system. Furthermore, for simplicity, we obtain the modified uncertainty principle (MUP) with the perturbative treatment up to leading order. MUP turns out to increase generally. However, for certain values of γ (a parameter of GCS), it is possible that the MUP will vanish and hence will exhibit the classical characteristic. This is interpreted as the manifestation of the intrinsic high-momentum cutoff at lower momentum in a perturbative treatment. Although the GCS saturates the minimal uncertainty in a simultaneous measurement of physical position and momentum operators, thus constituting the squeezed states, complete coherency is impossible in quantum gravitational physics. The Mandel Q number is calculated, and it is shown that the statistics can be Poissonian and super-/sub-Poissonian depending on γ. The equation of motion is studied, and both Ehrenfest’s theorem and the correspondence principle are recovered. Fractional revival times are obtained through the autocorrelation, and they indicate that the superposition of a classical-like subwave packet is natural in GCS. We also contrast our results with the string-motivated (Snyder) type of deformed quantum mechanics, which incorporates a minimum position uncertainty rather than a maximum momentum. With the advances of quantum optics technology, it might be possible to realize some of these distinguishing quantum-gravitational features within the domain of future experiments.
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.
A deformation quantization theory for noncommutative quantum mechanics
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)].
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.
On testing for the stage of collapse in quantum mechanics
NASA Astrophysics Data System (ADS)
Becker, Lon Stephen
The question was considered whether it is possible to experimentally narrow down the time of collapse in the measurement process of quantum mechanics. A form of experiment was developed towards that end. The proof of John von Neumann that it is impossible to determine the time of collapse was analyzed, and its hidden assumptions were exploited in the design of the experiment. The reinterpretation of quantum mechanics by David Bohm was introduced to give an alternative way of looking at quantum mechanics. An objection to this view was discussed but rejected. Finally a pair of thought experiments were offered with the potential to be converted in the future into tests for whether collapse has occurred at various points in the measurement process.
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.
Classical and Quantum Mechanical Motion in Magnetic Fields
NASA Astrophysics Data System (ADS)
Newton, K. Cole; Franklin, Joel
2016-03-01
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 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.
Mechanical Resonators for Quantum Optomechanics Experiments at Room Temperature.
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 Q_{m} sufficient to enter the optomechanical quantum regime at room temperature. We overcome previous limitations by designing ultrathin, high-stress silicon nitride (Si_{3}N_{4}) 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 Q_{m}∼10^{8}, 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. PMID:27104723
Quantum-mechanical description of in-medium fragmentation
Kopeliovich, B. Z.; Pirner, H.-J.; Potashnikova, I. K.; Schmidt, Ivan; Tarasov, A. V.; Voskresenskaya, O. O.
2008-11-15
We present a quantum-mechanical description of quark-hadron fragmentation in a nuclear environment. It employs the path-integral formulation of quantum mechanics, which takes care of all phases and interferences and contains all relevant time scales, such as production, coherence, and formation. The cross section includes the probability of prehadron (colorless dipole) production both inside and outside the medium. Moreover, it also includes inside-outside production, which is a typical quantum-mechanical interference effect (like twin-slit electron propagation). We observe a substantial suppression caused by the medium, even if the prehadron is produced outside the medium and no energy loss is involved. This important source of suppression is missed in the usual energy-loss scenario interpreting the effect of jet quenching observed in heavy ion collisions. This may be one reason for the too large gluon density reported by such analyses.
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.
Quantum mechanisms of density wave transport
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
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.
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.
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.
Reality in quantum mechanics, Extended Everett Concept, and consciousness
NASA Astrophysics Data System (ADS)
Mensky, M. B.
2007-09-01
Conceptual problems in quantum mechanics result from the specific quantum concept of reality and require, for their solution, including the observer’s consciousness into the quantum theory of measurements. Most naturally, this is achieved in the framework of Everett’s “many-world interpretation” of quantum mechanics. According to this interpretation, various classical alternatives are perceived by consciousness separately from each other. In the Extended Everett Concept (EEC) proposed by the present author, the separation of the alternatives is identified with the phenomenon of consciousness. This explains the classical character of the alternatives and unusual manifestations of consciousness arising “at the edge of consciousness” (i.e., in sleep or trance) when its access to “other alternative classical realities” (other Everett’s worlds) becomes feasible. Because of reversibility of quantum evolution in EEC, all time moments in the quantum world are equivalent, while the impression of flow of time appears only in consciousness. If it is assumed that consciousness may influence the probabilities of alternatives (which is consistent in case of infinitely many Everett’s worlds), EEC explains free will, “probabilistic miracles” (observing low-probability events), and decreasing entropy in the sphere of life.
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.
Unstable particles in non-relativistic quantum mechanics?
Hernandez-Coronado, H.
2011-10-14
The Schroedinger equation is up-to-a-phase invariant under the Galilei group. This phase leads to the Bargmann's superselection rule, which forbids the existence of the superposition of states with different mass and implies that unstable particles cannot be described consistently in non-relativistic quantum mechanics (NRQM). In this paper we claim that Bargmann's rule neglects physical effects and that a proper description of non-relativistic quantum mechanics requires to take into account this phase through the Extended Galilei group and the definition of its action on spacetime coordinates.
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.
Study on a Possible Darwinian Origin of Quantum Mechanics
NASA Astrophysics Data System (ADS)
Baladrón, C.
2011-03-01
A sketchy subquantum theory deeply influenced by Wheeler's ideas (Am. J. Phys. 51:398-404, 1983) and by the de Broglie-Bohm interpretation (Goldstein in Stanford Encyclopedia of Philosophy, 2006) of quantum mechanics is further analyzed. In this theory a fundamental system is defined as a dual entity formed by bare matter and a methodological probabilistic classical Turing machine. The evolution of the system would be determined by three Darwinian informational regulating principles. Some progress in the derivation of the postulates of quantum mechanics from these regulating principles is reported. The entanglement in a bipartite system is preliminarily considered.
Spacetime alternatives in the quantum mechanics of a relativistic particle
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.
Quantum Magnetomechanics: Ultrahigh-Q-Levitated Mechanical Oscillators
NASA Astrophysics Data System (ADS)
Cirio, M.; Brennen, G. K.; Twamley, J.
2012-10-01
Engineering nanomechanical quantum systems possessing ultralong motional coherence times allows for applications in precision quantum sensing and quantum interfaces, but to achieve ultrahigh motional Q one must work hard to remove all forms of motional noise and heating. We examine a magneto-meso-mechanical quantum system that consists of a 3D arrangement of miniature superconducting loops which is stably levitated in a static inhomogeneous magnetic field. The motional decoherence is predominantly due to loss from induced eddy currents in the magnetized sphere which provides the trapping field ultimately yielding Q˜109 with motional oscillation frequencies of several hundreds of kilohertz. By inductively coupling this levitating object to a nearby driven flux qubit one can cool its motion very close to the ground state and this may permit the generation of macroscopic entangled motional states of multiple clusters.
Hilbert space for quantum mechanics on superspace
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.
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
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.
The SCOP-formalism: an Operational Approach to Quantum Mechanics
D'Hooghe, Bart
2010-05-04
We present the SCOP-formalism, an operational approach to quantum mechanics. If a State-COntext-Property-System (SCOP) satisfies a specific set of 'quantum axioms,] it fits in a quantum mechanical representation in Hilbert space. We present a model in which the maximal change of state of the system due to interaction with the measurement context is controlled by a parameter N. In the case N = 2 the system reduces to a model for the spin measurements on a quantum spin-1/2 particle. In the limit N->infinity the system is classical. For the intermediate cases it is impossible to define an orthocomplementation on the set of properties. Another interesting feature is that the probability of a state transition also depends on the context which induces it. This contrasts sharply with standard quantum mechanics for which Gleason's theorem states the uniqueness of the state transition probability and independent of measurement context. We show that if a SCOP satisfies a Gleason-like condition, namely that all state transition probabilities are independent of which measurement context induces the change of state, then the lattice of properties is orthocomplemented.
The SCOP-formalism: an Operational Approach to Quantum Mechanics
NASA Astrophysics Data System (ADS)
D'Hooghe, Bart
2010-05-01
We present the SCOP-formalism, an operational approach to quantum mechanics. If a State—COntext—Property—System (SCOP) satisfies a specific set of `quantum axioms,] it fits in a quantum mechanical representation in Hilbert space. We present a model in which the maximal change of state of the system due to interaction with the measurement context is controlled by a parameter N. In the case N = 2 the system reduces to a model for the spin measurements on a quantum spin-1/2 particle. In the limit N→∞ the system is classical. For the intermediate cases it is impossible to define an orthocomplementation on the set of properties. Another interesting feature is that the probability of a state transition also depends on the context which induces it. This contrasts sharply with standard quantum mechanics for which Gleason's theorem states the uniqueness of the state transition probability and independent of measurement context. We show that if a SCOP satisfies a Gleason-like condition, namely that all state transition probabilities are independent of which measurement context induces the change of state, then the lattice of properties is orthocomplemented.
To Quantum Mechanics Through Projection of Classical Statistical Mechanics on Prespace
NASA Astrophysics Data System (ADS)
Khrennikov, Andrei
2005-10-01
We show that in opposite to a common opinion quantum mechanics can be represented as projection of classical statistical model on prequantum space -- prespace. All distinguishing features of the quantum probabilistic model (interference of probabilities, Born's rule, complex probabilistic amplitudes, Hilbert state space, representation of observables by operators) are present in a latent form in the classical Kolmogorov probability model. However, classical model should be considered as a contextual model (in the sense that all probabilities are determined by contexts - complexes of physical conditions). Moreover, the prequantum→quantum map is well defined only for two fundamental physical variables (in quantum mechanics these are position and momentum). Quantum mechanics is a projection of classical statistical model through these two "reference observables". Similarly, ordinary classical statistical mechanics on physical phase space is a projection of classical statistical mechanics on prespace, We also introduce a mental prespace and consider its quantum-like representation. Mental prespace describes subconsciousness and its quantum-like representation gives a model of consciousness.
Quantum mechanical force field for water with explicit electronic polarization
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
Quantum mechanical force field for water with explicit electronic polarization
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
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.
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.
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.
Quantum mechanical cluster calculations of critical scintillationprocesses
Derenzo, Stephen E.; Klintenberg, Mattias K.; Weber, Marvin J.
2000-02-22
This paper describes the use of commercial quantum chemistrycodes to simu-late several critical scintillation processes. The crystalis modeled as a cluster of typically 50 atoms embedded in an array oftypically 5,000 point charges designed to reproduce the electrostaticfield of the infinite crystal. The Schrodinger equation is solved for theground, ionized, and excited states of the system to determine the energyand electron wavefunction. Computational methods for the followingcritical processes are described: (1) the formation and diffusion ofrelaxed holes, (2) the formation of excitons, (3) the trapping ofelectrons and holes by activator atoms, (4) the excitation of activatoratoms, and (5) thermal quenching. Examples include hole diffusion in CsI,the exciton in CsI, the excited state of CsI:Tl, the energy barrier forthe diffusion of relaxed holes in CaF2 and PbF2, and prompt hole trappingby activator atoms in CaF2:Eu and CdS:Te leading to an ultra-fast (<50ps) scintillation risetime.
Quantum Mechanical Operators in Multiresolution Hilbert Spaces
NASA Astrophysics Data System (ADS)
Pipek, János
2007-12-01
Wavelet analysis, which is a shorthand notation for the concept of multiresolution analysis (MRA), becomes increasingly popular in high efficiency storage algorithms of complex spatial distributions. This approach is applied for describing wave functions of quantum systems. At any resolution level of MRA expansions a physical observable is represented by an infinite matrix which is "canonically" chosen as the projection of its operator in the Schrödinger picture onto the subspace of the given resolution. It is shown that this canonical choice is only a particular member of possible operator representations. Among these, there exits an optimal choice, usually different from the canonical one, which gives the best numerical values in eigenvalue problems. This construction works even in those cases, where the canonical definition is unusable. The commutation relation of physical operators is also studied in MRA subspaces. It is shown that the required commutation rules are satisfied in the fine resolution limit, whereas in coarse grained spaces a correction appears depending only on the representation of the momentum operator.
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
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.
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?
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…
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…
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)
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…
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)
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…
Hidden algebra method (quasi-exact-solvability in quantum mechanics)
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.
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…
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…
A multiscale quantum mechanics/electromagnetics method for device simulations.
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
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.
Efficient Integration of Quantum Mechanical Wave Equations by Unitary Transforms
Bauke, Heiko; Keitel, Christoph H.
2009-08-13
The integration of time dependent quantum mechanical wave equations is a fundamental problem in computational physics and computational chemistry. The energy and momentum spectrum of a wave function imposes fundamental limits on the performance of numerical algorithms for this problem. We demonstrate how unitary transforms can help to surmount these limitations.
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)
Quasi-Hermitian quantum mechanics in phase space
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.
Spin Kinetic Models of Plasmas - Semiclassical and Quantum Mechanical Theory
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.
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)
Superconvergent perturbation method in quantum mechanics
Scherer, W. )
1995-02-27
An analog of Kolmogorov's superconvergent perturbation theory in classical mechanics is constructed for self-adjoint operators. It is different from the usual Rayleigh-Schroedinger perturbation theory and yields expansions for eigenvalues and eigenvectors in terms of functions of the perturbation parameter.
Ruling Out Multi-Order Interference in Quantum Mechanics
NASA Astrophysics Data System (ADS)
Sinha, Urbasi; Couteau, Christophe; Jennewein, Thomas; Laflamme, Raymond; Weihs, Gregor
2010-07-01
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.
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
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.
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.
Cavity optomechanics - Manipulating mechanical motion at the quantum level
NASA Astrophysics Data System (ADS)
Nunnenkamp, Andreas
2014-03-01
Cavity optomechanics is a rapidly-growing field in which mechanical degrees of freedom are coupled to modes of the electromagnetic field inside optical or microwave resonators. These devices may lead to ultra-sensitive mass and force sensors, provide long-range interaction between distant qubits, and serve as probes of quantum mechanics at increasingly large mass and length scales [for a review see e.g. Physics Today 65, 29 (2012)]. Adapting laser-cooling techniques from atomic physics several experiments have recently observed mechanical motion close to the quantum ground-state. This paves the way for exploiting mechanical systems in the quantum regime. In this talk I will address three problems. First, I will demonstrate that signatures of the intrinsically nonlinear interaction between light and mechanical motion in cavity optomechanical systems can be observed even when the cavity line width exceeds the optomechanical coupling [PRL 111, 053603 (2013)]. Second, I will discuss optomechanical systems in which the position of a mechanical oscillator modulates the line width of the cavity [NJP 15, 045017 (2013) and PRA 88, 023850 (2013)]. Finally, I will present a recent study on synchronization in a self-sustained oscillator coupled to an external harmonic drive [arXiv:1307.7044]. Work done in collaboration with Kjetil Børkje, Christoph Bruder, Steven M. Girvin, John D. Teufel, Stefan Walter, and Talitha Weiss.
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.
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.
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.
A proposed optical test for Popper's challenge to quantum mechanics
NASA Astrophysics Data System (ADS)
Reintjes, J.; Bashkansky, Mark
2016-05-01
We describe an optical configuration that is predicted to exhibit the behavior described by Popper in his challenge to conventional quantum mechanics. Popper rejected this behavior on the grounds that it was unphysical because it relied on observer knowledge as a causative agent. We offer an interpretation in which the behavior arises simply out of the mode properties of an entangled system. In this interpretation the observer knowledge reveals in which mode an excitation occurs, but does not affect future behavior as asserted by Popper. We also discuss the relation of our system to the quantum eraser.
Quantum mechanical actuation of microelectromechanical systems by the Casimir force.
Chan, H B; Aksyuk, V A; Kleiman, R N; Bishop, D J; Capasso, F
2001-03-01
The Casimir force is the attraction between uncharged metallic surfaces as a result of quantum mechanical vacuum fluctuations of the electromagnetic field. We demonstrate the Casimir effect in microelectromechanical systems using a micromachined torsional device. Attraction between a polysilicon plate and a spherical metallic surface results in a torque that rotates the plate about two thin torsional rods. The dependence of the rotation angle on the separation between the surfaces is in agreement with calculations of the Casimir force. Our results show that quantum electrodynamical effects play a significant role in such microelectromechanical systems when the separation between components is in the nanometer range. PMID:11239149
Emulation of quantum mechanical billiards by electrical resonance circuits.
Bengtsson, Olof; Larsson, Johan; Berggren, Karl-Fredrik
2005-05-01
We propose that a two-dimensional electric network may be used for fundamental studies of wave function properties, transport, and related statistics. Using Kirchhoff's current law and the j omega method we find that the network is analogous to a discretized Schrödinger equation for quantum billiards and dots. Thus complex electric potentials play the role of quantum mechanical wave functions. Ways of realizing the electric network are discussed briefly. The role of symmetries is outlined, and a direct way of selecting states with a given symmetry is presented. PMID:16089633
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.
Jarzynski equality in PT-symmetric quantum mechanics
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.
Factorization in the quantum mechanics with the generalized uncertainty principle
NASA Astrophysics Data System (ADS)
Chung, Won Sang
2015-07-01
In this paper, we discuss the quantum mechanics with the generalized uncertainty principle (GUP) where the commutation relation is given by [x̂,p̂] = iℏ(1 + αp̂ + βp̂2). For this algebra, we obtain the eigenfunction of the momentum operator. We also study the GUP corrected quantum particle in a box. Finally, we apply the factorization method to the harmonic oscillator in the presence of a minimal observable length and obtain the energy eigenvalues by applying the perturbation method.
Accurate energies of the He atom with undergraduate quantum mechanics
NASA Astrophysics Data System (ADS)
Massé, Robert C.; Walker, Thad G.
2015-08-01
Estimating the energies and splitting of the 1s2s singlet and triplet states of helium is a classic exercise in quantum perturbation theory but yields only qualitatively correct results. Using a six-line computer program, the 1s2s energies calculated by matrix diagonalization using a seven-state basis improve the results to 0.4% error or better. This is an effective and practical illustration of the quantitative power of quantum mechanics, at a level accessible to undergraduate students.
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.
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.
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.
Quantum mechanical reality according to Copenhagen 2.0
NASA Astrophysics Data System (ADS)
Din, Allan M.
2016-05-01
The long-standing conceptual controversies concerning the interpretation of nonrelativistic quantum mechanics are argued, on one hand, to be due to its incompleteness, as affirmed by Einstein. But on the other hand, it appears to be possible to complete it at least partially, as Bohr might have appreciated it, in the framework of its standard mathematical formalism with observables as appropriately defined self-adjoint operators. This completion of quantum mechanics is based on the requirement on laboratory physics to be effectively confined to a bounded space region and on the application of the von Neumann deficiency theorem to properly define a set of self-adjoint extensions of standard observables, e.g. the momenta and the Hamiltonian, in terms of certain isometries on the region boundary. This is formalized mathematically in the setting of a boundary ontology for the so-called Qbox in which the wave function acquires a supplementary dependence on a set of Additional Boundary Variables (ABV). It is argued that a certain geometric subset of the ABV parametrizing Quasi-Periodic Translational Isometries (QPTI) has a particular physical importance by allowing for the definition of an ontic wave function, which has the property of epitomizing the spatial wave function “collapse.” Concomitantly the standard wave function in an unbounded geometry is interpreted as an epistemic wave function, which together with the ontic QPTI wave function gives rise to the notion of two-wave duality, replacing the standard concept of wave-particle duality. More generally, this approach to quantum physics in a bounded geometry provides a novel analytical basis for a better understanding of several conceptual notions of quantum mechanics, including reality, nonlocality, entanglement and Heisenberg’s uncertainty relation. The scope of this analysis may be seen as a foundational update of the multiple versions 1.x of the Copenhagen interpretation of quantum mechanics, which is
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.
Formalism and applications of decohering histories in quantum mechanics
NASA Astrophysics Data System (ADS)
Chisolm, Eric Dewayne
Quantum mechanics possesses a nonintuitive feature which makes it difficult to interpret consistently: A generic quantum state can not be thought of as a classical statistical ensemble. Empirically, however, some things do behave as classical ensembles; for example, a measurement process produces a statistical ensemble of results, although a simple quantum mechanical calculation fails to verify this. The same could be said of everything in the ``classical'' world of our experience, where quantum effects are completely absent but it is not clear why. A formalism for systematically expressing these interference effects, developed by Griffiths, Omnés, and Gell-Mann and Hartle, is called the decohering histories formulation of quantum mechanics, and its fundamental notions are histories (sequences of events at a succession of times) and a decoherence functional, which measures the interference between histories. They suggest that quantum mechanics is properly thought of as a theory of closed systems in which only histories that diagonalize the decoherence functional actually occur, guaranteeing the absence of interference. I first explain why such a formalism is even necessary by deriving the most general form for an interference term and explaining why these terms pose an interpretive problem; then I describe the decoherence formulation. Next I consider decoherence as a geometrical condition in the space of linear operators on a Hilbert space; I use it to discuss exhaustively the types of decohering histories allowed in a finite dimensional state space, and I conclude that they cannot describe complicated stochastic processes. I also comment on the consequences of these results for systems with larger Hilbert spaces. Then I discuss attempts to demonstrate that decoherence occurs dynamically in the macroscopic world and in measurement situations; I exhibit a simple model of my own and I discuss the results of others, and I conclude that the calculations that are
Reflections on Zeilinger-Brukner Information Interpretation of Quantum Mechanics
NASA Astrophysics Data System (ADS)
Khrennikov, Andrei
2016-07-01
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.
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.
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.
A broken symmetry ontology: Quantum mechanics as a broken symmetry
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.
Nonrelativistic quantum mechanics with consideration of influence of fundamental environment
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.
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.
Rosa, Marta; Micciarelli, Marco; Laio, Alessandro; Baroni, Stefano
2016-09-13
We introduce a method to evaluate the relative populations of different conformers of molecular species in solution, aiming at quantum mechanical accuracy, while keeping the computational cost at a nearly molecular-mechanics level. This goal is achieved by combining long classical molecular-dynamics simulations to sample the free-energy landscape of the system, advanced clustering techniques to identify the most relevant conformers, and thermodynamic perturbation theory to correct the resulting populations, using quantum-mechanical energies from density functional theory. A quantitative criterion for assessing the accuracy thus achieved is proposed. The resulting methodology is demonstrated in the specific case of cyanin (cyanidin-3-glucoside) in water solution. PMID:27494227
Memories of Crisis: Bohr, Kuhn, and the Quantum Mechanical ``Revolution''
NASA Astrophysics Data System (ADS)
Seth, Suman
2013-04-01
``The history of science, to my knowledge,'' wrote Thomas Kuhn, describing the years just prior to the development of matrix and wave mechanics, ``offers no equally clear, detailed, and cogent example of the creative functions of normal science and crisis.'' By 1924, most quantum theorists shared a sense that there was much wrong with all extant atomic models. Yet not all shared equally in the sense that the failure was either terribly surprising or particularly demoralizing. Not all agreed, that is, that a crisis for Bohr-like models was a crisis for quantum theory. This paper attempts to answer four questions: two about history, two about memory. First, which sub-groups of the quantum theoretical community saw themselves and their field in a state of crisis in the early 1920s? Second, why did they do so, and how was a sense of crisis related to their theoretical practices in physics? Third, do we regard the years before 1925 as a crisis because they were followed by the quantum mechanical revolution? And fourth, to reverse the last question, were we to call into the question the existence of a crisis (for some at least) does that make a subsequent revolution less revolutionary?
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
Introduction to Nonequilibrium Statistical Mechanics with Quantum Field Theory
NASA Astrophysics Data System (ADS)
Kita, T.
2010-04-01
In this article, we present a concise and self-contained introduction to nonequilibrium statistical mechanics with quantum field theory by considering an ensemble of interacting identical bosons or fermions as an example. Readers are assumed to be familiar with the Matsubara formalism of equilibrium statistical mechanics such as Feynman diagrams, the proper self-energy, and Dyson's equation. The aims are threefold: (i) to explain the fundamentals of nonequilibrium quantum field theory as simple as possible on the basis of the knowledge of the equilibrium counterpart; (ii) to elucidate the hierarchy in describing nonequilibrium systems from Dyson's equation on the Keldysh contour to the Navier-Stokes equation in fluid mechanics via quantum transport equations and the Boltzmann equation; (iii) to derive an expression of nonequilibrium entropy that evolves with time. In stage (i), we introduce nonequilibrium Green's function and the self-energy uniquely on the round-trip Keld ysh contour, thereby avoiding possible confusions that may arise from defining multiple Green's functions at the very beginning. We try to present the Feynman rules for the perturbation expansion as simple as possible. In particular, we focus on the self-consistent perturbation expansion with the Luttinger-Ward thermodynamic functional, i.e., Baym's Phi-derivable approximation, which has a crucial property for nonequilibrium systems of obeying various conservation laws automatically. We also show how the two-particle correlations can be calculated within the Phi-derivable approximation, i.e., an issue of how to handle the ``Bogoliubov-Born-Green-Kirkwood-Yvons (BBGKY) hierarchy''. Aim (ii) is performed through successive reductions of relevant variables with the Wigner transformation, the gradient expansion based on the Groenewold-Moyal product, and Enskog's expansion from local equilibrium. This part may be helpful for convincing readers that nonequilibrium systems ca n be handled
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.
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
Statistical mechanical and quantum mechanical modeling of condensed phase systems
NASA Astrophysics Data System (ADS)
Labrosse, Matthew R.
Understanding adsorption in nanoporous media is vital to improving their use in industrial applications such as fluid storage and separations processes. One major objective of this research is to shed light on an on-going controversy in literature over where gases adsorb on single walled carbon nanotube bundles. Grand-canonical Monte Carlo simulations have been performed using models of carbon nanotube bundles composed of tubes of all the same diameter (homogeneous) and tubes of different diameters (heterogeneous). We used three metrics with which we compared our simulation results to those found in experiments on carbon nanotubes: the specific surface area, the isosteric heat of adsorption, and the adsorption capacity. Simulations of classically behaved fluids Ar, CH4, and Xe indicate that nanotubes prepared by the HiPco process are best described by a heterogeneous bundle model with ˜11% of the nanotubes opened. Ne gas requires additional considerations to describe the quantum effects at the temperatures of interest, which have been implemented by the Feynman-Hibbs approximation. Overall, calculated results from Ne simulations are consistent with those from classical fluids. However, Ne simulations strongly indicate that the small interstitial channels formed by exactly three nanotubes are closed. Combined with previous studies on classically behaved fluids Ar, CH4, and Xe, experimental data including Ne are best matched by hetergeneous bundles with ˜11% open-ended nanotubes. The development of a heterogeneous Co/C/O reactive force field (ReaxFF) potential has also been a major objective of this research. ReaxFF provides a method to describe bond-breaking and bond-forming events that can be applied to large-scale molecular dynamics (MD) simulations. This many-bodied semi-empirical potential has been trained from ab initio density functional theory (DFT) calculations. The training set originally included descriptions of bulk and surface condensed phase cobalt
Resolution of the Klein Paradox within Relativistic Quantum Mechanics
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.
Polymer quantum mechanics some examples using path integrals
Parra, Lorena; Vergara, J. David
2014-01-14
In this work we analyze several physical systems in the context of polymer quantum mechanics using path integrals. First we introduce the group averaging method to quantize constrained systems with path integrals and later we use this procedure to compute the effective actions for the polymer non-relativistic particle and the polymer harmonic oscillator. We analyze the measure of the path integral and we describe the semiclassical dynamics of the systems.
Hidden algebra method (quasi-exact-solvability in quantum mechanics)
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.}
The Problem of Representation and Experience in Quantum Mechanics
NASA Astrophysics Data System (ADS)
Ronde, Christian De
2014-03-01
In this paper we discuss the problem of representation and experience in quantum mechanics. We analyze the importance of metaphysics in physical thought and its relation to empiricism and analytic philosophy. We argue against both instrumentalism and scientific realism and claim that both perspectives tend to bypass the problem of representation and justify a "common sense" type experience. Finally, we present our expressionist conception of physics.
Novel symmetries in N=2 supersymmetric quantum mechanical models
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.
Quantum Mechanics in Chemistry (by Jack Simons and Jeff Nichols)
NASA Astrophysics Data System (ADS)
McCallum, C. Michael
1998-12-01
Topics in Physical Chemistry Series. Oxford University Press: New York, 1997. xxiii + 612 pp. Illustrations. ISBN 0-19-508200-1. $75.00. One of the problems faced by graduate-level quantum mechanics courses in chemistry is that there is often little time for studying chemical problems. Students must learn so much matrix algebra and notation that a first-semester course seems more like a math or physics course than chemistry. Another problem is the focus of most graduate texts. Excellent texts, such as those by Sakurai, and older treatments, such as Messiah and Cohen-Tannoudji, offer a comprehensive amount of mathematical rigor to go along with chemistry problems, but it seems the intended audience is hard-core theoretical or physical chemistry students. Requirements that are more general, such as reaction-path dynamics, structure and term symbols, and symmetry in quantum mechanical problems, are often left behind. Schatz and Ratner's Book Quantum Mechanics in Chemistry (Prentice Hall) is one book that fills this gap (at least for second-semester students); Simons and Nichols' new book is another, but it is a book that requires revision before it can be seriously considered.
Effects of a scalar scaling field on quantum mechanics
NASA Astrophysics Data System (ADS)
Benioff, Paul
2016-07-01
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.
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.
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.
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.
Phase space view of quantum mechanical systems and Fisher information
NASA Astrophysics Data System (ADS)
Nagy, Á.
2016-06-01
Pennini and Plastino showed that the form of the Fisher information generated by the canonical distribution function reflects the intrinsic structure of classical mechanics. Now, a quantum mechanical generalization of the Pennini-Plastino theory is presented based on the thermodynamical transcription of the density functional theory. Comparing to the classical case, the phase-space Fisher information contains an extra term due to the position dependence of the temperature. However, for the special case of constant temperature, the expression derived bears resemblance to the classical one. A complete analogy to the classical case is demonstrated for the linear harmonic oscillator.
Kuechler, Erich R.; 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.
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.
A signed particle formulation of non-relativistic quantum mechanics
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.
Quantum Mechanics and the Principle of Maximal Variety
NASA Astrophysics Data System (ADS)
Smolin, Lee
2016-06-01
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.
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
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
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.
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.
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.
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.
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.
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.
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.
Perspective: Polarizable continuum models for quantum-mechanical descriptions
NASA Astrophysics Data System (ADS)
Lipparini, Filippo; Mennucci, Benedetta
2016-04-01
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.
Classical and quantum mechanics of the nonrelativistic Snyder model
NASA Astrophysics Data System (ADS)
Mignemi, S.
2011-07-01
The Snyder model is an example of noncommutative spacetime admitting a fundamental length scale β and invariant under Lorentz transformations, that can be interpreted as a realization of the doubly special relativity axioms. Here, we consider its nonrelativistic counterpart, i.e. the Snyder model restricted to three-dimensional Euclidean space. We discuss the classical and the quantum mechanics of a free particle in this framework, and show that they strongly depend on the sign of a coupling constant λ, appearing in the fundamental commutators and proportional to β2. For example, if λ is negative, momenta are bounded. On the contrary, for positive λ, positions and areas are quantized. We also give the exact solution of the harmonic oscillator equations both in the classical and the quantum case, and show that its frequency is energy dependent.
Black hole thermodynamics from near-horizon conformal quantum mechanics
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.
The quantum coherent mechanism for singlet fission: experiment and theory.
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
Relation of quantum control mechanism to landscape structure
NASA Astrophysics Data System (ADS)
Nanduri, Arun; Donovan, Ashley; Ho, Tak-San; Rabitz, Herschel
2014-07-01
The control of quantum dynamics is generally accomplished by seeking a tailored electromagnetic field to meet a posed objective. A particular shaped field can be thought of as specifying a point on a quantum control landscape, which is the objective as a functional of the controls. Optimizing the pulse shape corresponds to climbing the landscape, and previous work showed that the paths taken up the landscapes, guided by a gradient algorithm, are surprisingly straight when projected into the space of control fields. The direct nature of these control trajectories can be quantified by the metric R ≥1, defined as the ratio of the length of the control trajectory to the Euclidean distance between its end points. The prior observation of often finding low values of R implies that the landscapes are structurally simple. In this work, we investigate whether there is a relationship between the intricacy of the control mechanism and the complexity of the trajectory taken through the control space reflected in the value of R. We use the Hamiltonian encoding procedure to identify the mechanism, and we examine control of the state-to-state transition probability. No significant correlation is found between the landscape structure, reflected in the value of R, and the control mechanism. This result has algorithmic implications, opening up the prospect of seeking fields producing particular mechanisms at little penalty in the search effort due to encountering complex landscape structure.
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.
Dark current mechanism of terahertz quantum-well photodetectors
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.
Enhanced nonlinear interactions in quantum optomechanics via mechanical amplification
NASA Astrophysics Data System (ADS)
Lemonde, Marc-Antoine; Didier, Nicolas; Clerk, Aashish A.
2016-04-01
The quantum nonlinear regime of optomechanics is reached when nonlinear effects of the radiation pressure interaction are observed at the single-photon level. This requires couplings larger than the mechanical frequency and cavity-damping rate, and is difficult to achieve experimentally. Here we show how to exponentially enhance the single-photon optomechanical coupling strength using only additional linear resources. Our method is based on using a large-amplitude, strongly detuned mechanical parametric drive to amplify mechanical zero-point fluctuations and hence enhance the radiation pressure interaction. It has the further benefit of allowing time-dependent control, enabling pulsed schemes. For a two-cavity optomechanical set-up, we show that our scheme generates photon blockade for experimentally accessible parameters, and even makes the production of photonic states with negative Wigner functions possible. We discuss how our method is an example of a more general strategy for enhancing boson-mediated two-particle interactions and nonlinearities.
Links between fluid mechanics and quantum mechanics: a model for information in economics?
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
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.
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.
Bodek, K.; Rozpędzik, D.; Zejma, J.; Caban, P.; Rembieliński, J.; Włodarczyk, M.; Enders, J.; Köhler, A.; Kozela, A.
2013-11-07
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.
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.
New approach to nonperturbative quantum mechanics with minimal length uncertainty
NASA Astrophysics Data System (ADS)
Pedram, Pouria
2012-01-01
The existence of a minimal measurable length is a common feature of various approaches to quantum gravity such as string theory, loop quantum gravity, and black-hole physics. In this scenario, all commutation relations are modified and the Heisenberg uncertainty principle is changed to the so-called Generalized (Gravitational) Uncertainty Principle (GUP). Here, we present a one-dimensional nonperturbative approach to quantum mechanics with minimal length uncertainty relation which implies X=x to all orders and P=p+(1)/(3)βp3 to first order of GUP parameter β, where X and P are the generalized position and momentum operators and [x,p]=iℏ. We show that this formalism is an equivalent representation of the seminal proposal by Kempf, Mangano, and Mann and predicts the same physics. However, this proposal reveals many significant aspects of the generalized uncertainty principle in a simple and comprehensive form and the existence of a maximal canonical momentum is manifest through this representation. The problems of the free particle and the harmonic oscillator are exactly solved in this GUP framework and the effects of GUP on the thermodynamics of these systems are also presented. Although X, P, and the Hamiltonian of the harmonic oscillator all are formally self-adjoint, the careful study of the domains of these operators shows that only the momentum operator remains self-adjoint in the presence of the minimal length uncertainty. We finally discuss the difficulties with the definition of potentials with infinitely sharp boundaries.
Quantum mechanics in fractional and other anomalous spacetimes
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.
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
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.
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.
Sine-square deformation and supersymmetric quantum mechanics
NASA Astrophysics Data System (ADS)
Okunishi, Kouichi; Katsura, Hosho
2015-11-01
We investigate the sine-square deformation (SSD) of free fermions in one-dimensional continuous space. On the basis of supersymmetric quantum mechanics, we prove the correspondence between the many-body ground state of the system with SSD and that of the uniform system with periodic boundary conditions. We also discuss the connection between the SSD in the continuous space and its lattice version, where the geometric correction due to the real-space deformation plays an important role in relating the eigenstates of the lattice SSD with those of the continuous SSD.
Teaching Relativity and Quantum Mechanics to Non-Science Majors
NASA Astrophysics Data System (ADS)
Galloway, Heather
2009-10-01
A course titled ``Relativity and Quantum Mechanics'' was offered to a group of honors students from a variety of majors. The curriculum will be described and compared to other class outlines for this type of course. This class included a laboratory component which is not often included in a non-majors course. The response of students from different disciplines gives insight into other ways the course could be improved. While some outcomes of the course were expected, such as the use of history to engage students, other successes and failures of the course were more surprising.
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.
Observation of Quantum Interference between Separated Mechanical Oscillator Wave Packets.
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
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.
Generalized Uncertainty Relation in the Non-commutative Quantum Mechanics
NASA Astrophysics Data System (ADS)
Chung, Won Sang
2016-06-01
In this paper the non-commutative quantum mechanics (NCQM) with the generalized uncertainty relations {Δ } x1 {Δ } x2 ≥ {θ}/{2}, {Δ} p1 {Δ } p2 ≥ {bar{θ}}/{2}, {Δ } xi {Δ } pi ≥ {hbar _{eff}}/{2} is discussed. Four each uncertainty relation, wave functions saturating each uncertainty relation are explicitly constructed. The unitary operators relating the non-commutative position and momentum operators to the commutative position and momentum operators are also investigated. We also discuss the uncertainty relation related to the harmonic oscillator.
A finite Zitterbewegung model for relativistic quantum mechanics
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.
Twisting all the way: From classical mechanics to quantum fields
Aschieri, Paolo
2008-01-15
We discuss the effects that a noncommutative geometry induced by a Drinfeld twist has on physical theories. We systematically deform all products and symmetries of the theory. We discuss noncommutative classical mechanics, in particular its deformed Poisson bracket and hence time evolution and symmetries. The twisting is then extended to classical fields, and then to the main interest of this work: quantum fields. This leads to a geometric formulation of quantization on noncommutative space-time, i.e., we establish a noncommutative correspondence principle from *-Poisson brackets to * commutators. In particular commutation relations among creation and annihilation operators are deduced.
Foundations of Quantum Mechanics: recent developments at INRIM
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.
On the quantum mechanical solutions with minimal length uncertainty
NASA Astrophysics Data System (ADS)
Shababi, Homa; Pedram, Pouria; Chung, Won Sang
2016-06-01
In this paper, we study two generalized uncertainty principles (GUPs) including [X,P] = iℏ(1 + βP2j) and [X,P] = iℏ(1 + βP2 + kβ2P4) which imply minimal measurable lengths. Using two momentum representations, for the former GUP, we find eigenvalues and eigenfunctions of the free particle and the harmonic oscillator in terms of generalized trigonometric functions. Also, for the latter GUP, we obtain quantum mechanical solutions of a particle in a box and harmonic oscillator. Finally we investigate the statistical properties of the harmonic oscillator including partition function, internal energy, and heat capacity in the context of the first GUP.
THE ROLE OF QUANTUM MECHANICS IN NEUTRINO FACTORIES.
GALLARDO,J.C.; SESSLER,A.M.; WURTELE,J.
2000-12-06
A compilation is made of the various ways in which quantum phenomena enter into the design and operation of a neutrino factory. They include production of pions, decay of pions into muons, ionization energy loss of muons in material, scattering and energy straggling of muons in material, polarization of muons, and the decay of muons into neutrinos, and the radiation effect of neutrinos. For each process formulas are presented which cover the basic mechanism. A discussion is presented of the areas of uncertainty and of the experiments, underway and proposed, which will reduce the uncertainty to an acceptable level.
"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.
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.
The extension problem for partial Boolean structures in quantum mechanics
NASA Astrophysics Data System (ADS)
Budroni, Costantino; Morchio, Giovanni
2010-12-01
Alternative partial Boolean structures, implicit in the discussion of classical representability of sets of quantum mechanical predictions, are characterized, with definite general conclusions on the equivalence of the approaches going back to Bell and Kochen-Specker. An algebraic approach is presented, allowing for a discussion of partial classical extension, amounting to reduction of the "number of contexts," classical representability arising as a special case. As a result, known techniques are generalized and some of the associated computational difficulties overcome. The implications on the discussion of Boole-Bell inequalities are indicated.
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.
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*.
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.
On the consistent histories approach to quantum mechanics
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.
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.
Is quantum mechanics necessary for predicting binding free energy?
Zhou, Ting; Huang, Danzhi; Caflisch, Amedeo
2008-07-24
To take into account polarization effects, the linear interaction energy model with continuum electrostatic solvation (LIECE) is supplemented by the linear-scaling semiempirical quantum mechanical calculation of the intermolecular electrostatic energy (QMLIECE). QMLIECE and LIECE are compared on three enzymes belonging to different classes: the West Nile virus NS3 serine protease (WNV PR), the aspartic protease of the human immunodeficiency virus (HIV-1 PR), and the human cyclin-dependent kinase 2 (CDK2). QMLIECE is superior for 44 peptidic inhibitors of WNV PR because of the different amount of polarization due to the broad range of formal charges of the inhibitors (from 0 to 3). On the other hand, QMLIECE and LIECE show similar accuracy for 24 peptidic inhibitors of HIV-1 PR (20 neutral and 4 with one formal charge) and for 73 CDK2 inhibitors (all neutral). These results indicate that quantum mechanics is essential when the inhibitor/protein complexes have highly variable charge-charge interactions. PMID:18578469
Metaphysical Underdetermination and Logical Determination: the Case of Quantum Mechanics
NASA Astrophysics Data System (ADS)
Arenhart, Jonas R. B.
2014-03-01
The `underdetermination of metaphysics by the physics' is the thesis that our best scientific theories do not uniquely determine their ontologies. Non-relativistic quantum mechanics is famously thought to exemplify this kind of underdetermination: it may be seen as compatible with both an ontology of individual objects and with an ontology of non-individual objects. A possible way out of the dilema thus created consists in adopting some version of Ontic Structural Realism (OSR), a view according to which the metaphysically relevant aspect of the theory is its structure, not the nature of the objects dealt with. According to OSR, particular objects may be dispensed with (eliminated or re-conceptualized) in favor of the structure of the theory. In this paper we shall argue that the underdetermination of metaphysics by the physics is a consequence of a too strict naturalism in ontology. As a result, when a mitigated ontological naturalism is taken into account, underdetermination does not appear to have such dark consequences for object-oriented ontologies in quantum mechanics.
Quantum Mechanical Free Energy Barrier for an Enzymatic Reaction
NASA Astrophysics Data System (ADS)
Rod, Thomas H.; Ryde, Ulf
2005-04-01
We discuss problems related to in silico studies of enzymes and show that accurate and converged free energy changes for complex chemical reactions can be computed if a method based on a thermodynamic cycle is employed. The method combines the sampling speed of molecular mechanics with the accuracy of a high-level quantum mechanics method. We use the method to compute the free energy barrier for a methyl transfer reaction catalyzed by the enzyme catechol O-methyltransferase at the level of density functional theory. The surrounding protein and solvent are found to have a profound effect on the reaction, and we show that energies can be extrapolated easily from one basis set and exchange-correlation functional to another. Using this procedure we calculate a barrier of 69 kJ/mol, in excellent agreement with the experimental value of 75 kJ/mol.
Quantum Mechanics from a Heisenberg-Type Equality
NASA Astrophysics Data System (ADS)
Hall, Michael J. W.; Reginatto, Marcel
2003-09-01
The usual Heisenberg uncertainty relation, ΔXΔP≥h¯/2, may be replaced by an exact equality for suitably chosen measures of position and momentum uncertainty, which is valid for all wave functions. This exact uncertainty relation, δXΔPnc≡h¯/2, can be generalised to other pairs of conjugate observables such as photon number and phase, and is sufficiently strong to provide the basis for moving from classical mechanics to quantum mechanics. In particular, the assumption of a nonclassical momentum fluctuation, having a strength, which scales inversely with uncertainty in position, leads from the classical equations of motion to the Schrödinger equation.
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.
Fractional angular momentum in noncommutative generalized Chern-Simons quantum mechanics
NASA Astrophysics Data System (ADS)
Zhang, Xi-Lun; Sun, Yong-Li; Wang, Qing; Long, Zheng-Wen; Jing, Jian
2016-07-01
The noncommutative generalized Chern-Simons quantum mechanics, i.e., the Chern-Simons quantum mechanics on the noncommutative plane in the presence of Aharonov-Bohm magnetic vector potentials, is studied in this paper. We focus our attention on the canonical orbital angular momentum and show that there are two different approaches to produce the fractional angular momentum in the noncommutative generalized Chern-Simons quantum mechanics.
On the nonclassical character of the phase-space representations of quantum mechanics
NASA Astrophysics Data System (ADS)
Guz, W.
1985-02-01
The quasiclassical representations of quantum theory, generalizing the concept of a phase-space representation of quantum mechanics, are studied with particular emphasis on some questions connected with the Jordan structure of the classical and quantum algebras of observables. A generalized version of the theorem of Gleason, Kahane, and Zelazko is used to establish some nonclassical features of these representations.
An opto-magneto-mechanical quantum interface between distant superconducting qubits
NASA Astrophysics Data System (ADS)
Xia, Keyu; Vanner, Michael R.; Twamley, Jason
2014-07-01
A quantum internet, where widely separated quantum devices are coherently connected, is a fundamental vision for local and global quantum information networks and processing. Superconducting quantum devices can now perform sophisticated quantum engineering locally on chip and a detailed method to achieve coherent optical quantum interconnection between distant superconducting devices is a vital, but highly challenging, goal. We describe a concrete opto-magneto-mechanical system that can interconvert microwave-to-optical quantum information with high fidelity. In one such node we utilise the magnetic fields generated by the supercurrent of a flux qubit to coherently modulate a mechanical oscillator that is part of a high-Q optical cavity to achieve high fidelity microwave-to-optical quantum information exchange. We analyze the transfer between two spatially distant nodes connected by an optical fibre and using currently accessible parameters we predict that the fidelity of transfer could be as high as ~80%, even with significant loss.
Reply to "Comment on 'Fractional quantum mechanics' and 'Fractional Schrödinger equation' ".
Laskin, Nick
2016-06-01
The fractional uncertainty relation is a mathematical formulation of Heisenberg's uncertainty principle in the framework of fractional quantum mechanics. Two mistaken statements presented in the Comment have been revealed. The origin of each mistaken statement has been clarified and corrected statements have been made. A map between standard quantum mechanics and fractional quantum mechanics has been presented to emphasize the features of fractional quantum mechanics and to avoid misinterpretations of the fractional uncertainty relation. It has been shown that the fractional probability current equation is correct in the area of its applicability. Further studies have to be done to find meaningful quantum physics problems with involvement of the fractional probability current density vector and the extra term emerging in the framework of fractional quantum mechanics. PMID:27415398
Reply to "Comment on `Fractional quantum mechanics' and `Fractional Schrödinger equation' "
NASA Astrophysics Data System (ADS)
Laskin, Nick
2016-06-01
The fractional uncertainty relation is a mathematical formulation of Heisenberg's uncertainty principle in the framework of fractional quantum mechanics. Two mistaken statements presented in the Comment have been revealed. The origin of each mistaken statement has been clarified and corrected statements have been made. A map between standard quantum mechanics and fractional quantum mechanics has been presented to emphasize the features of fractional quantum mechanics and to avoid misinterpretations of the fractional uncertainty relation. It has been shown that the fractional probability current equation is correct in the area of its applicability. Further studies have to be done to find meaningful quantum physics problems with involvement of the fractional probability current density vector and the extra term emerging in the framework of fractional quantum mechanics.
Quantum mechanical description of the interactions between DNA and water.
Westerhoff, Lance M; Merz, Kenneth M
2006-05-01
In recent years, a lot of attention has been focused on the electronic properties of DNA. With recent advances in linear scaling quantum mechanics there are now new tools available to enhance our understanding of the electronic properties of DNA among other biomolecules. Using both explicit solvent models and implicit (continuum) solvent models, the electronic characteristics of a dodecamer duplex DNA have been fully studied using both divide and conquer (D&C), semi-empirical quantum mechanics and non-D&C semi-empirical quantum mechanics. According to the AM1 Hamiltonian, approximately 3.5 electrons (approximately 0.3 electron/base pair) are transferred from the duplex to the solvent. According to the density of state (DOS) analysis, in vacuo DNA has a band gap of approximately 1 eV showing that in the absence of solvent, the DNA may exhibit similar properties to those of a semiconductor. Upon increasing solvation (2.5-5.5 A), the band gap ranges from approximately 3 eV to approximately 6 eV. For the implicit solvent model, the band gap continues this widening trend to approximately 7 eV. Therefore, upon solvation and in the absence of dopants, the DNA should begin to loose its conductive properties. Finally, when one considers the energy and localization of the frontier orbitals (HOMO and LUMO), solvent has a stabilizing effect on the DNA system. The energy of the HOMO drops from approximately 15 eV in vacuo to approximately 2 eV for 5.5 A of water to approximately -8 eV for the implicit solvent model. Similarly, the LUMO drops from approximately 16 eV for in vacuo to approximately 9 eV for 5.5 A of water to approximately -1 eV for the implicit model. Beyond the importance of the computed results on the materials properties of DNA, the present work also shows that the behavior of intercalators will be affected by the electronic properties of DNA. This could have an impact on our understanding of how DNA based drugs interact with DNA and on the design of new DNA
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.
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.
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.
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.
Wall-crossing invariants: from quantum mechanics to knots
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.
Suppression of the quantum-mechanical collapse by repulsive interactions in a quantum gas
Sakaguchi, Hidetsugu; Malomed, Boris A.
2011-01-15
The quantum-mechanical collapse (alias fall onto the center of particles attracted by potential -r{sup -2}) is a well-known issue in quantum theory. It is closely related to the quantum anomaly, i.e., breaking of the scaling invariance of the respective Hamiltonian by quantization. We demonstrate that the mean-field repulsive nonlinearity prevents the collapse and thus puts forward a solution to the quantum-anomaly problem that differs from that previously developed in the framework of the linear quantum-field theory. This solution may be realized in the 3D or 2D gas of dipolar bosons attracted by a central charge and in the 2D gas of magnetic dipoles attracted by a current filament. In the 3D setting, the dipole-dipole interactions are also taken into regard, in the mean-field approximation, resulting in a redefinition of the scattering length which accounts for the contact repulsion between the bosons. In lieu of the collapse, the cubic nonlinearity creates a 3D ground state (GS), which does not exist in the respective linear Schroedinger equation. The addition of the harmonic trap gives rise to a tristability, in the case when the Schroedinger equation still does not lead to the collapse. In the 2D setting, the cubic nonlinearity is not strong enough to prevent the collapse; however, the quintic term does it, creating the GS, as well as its counterparts carrying the angular momentum (vorticity). Counterintuitively, such self-trapped 2D modes exist even in the case of a weakly repulsive potential r{sup -2}. The 2D vortical modes avoid the phase singularity at the pivot (r=0) by having the amplitude diverging at r{yields}0 instead of the usual situation with the amplitude of the vortical mode vanishing at r{yields}0 (the norm of the mode converges despite of the singularity of the amplitude at r{yields}0). In the presence of the harmonic trap, the 2D quintic model with a weakly repulsive central potential r{sup -2} gives rise to three confined modes, the middle
Conformational analysis of small molecules: NMR and quantum mechanics calculations.
Tormena, Cláudio F
2016-08-01
This review deals with conformational analysis in small organic molecules, and describes the stereoelectronic interactions responsible for conformational stability. Conformational analysis is usually performed using NMR spectroscopy through measurement of coupling constants at room or low temperature in different solvents to determine the populations of conformers in solution. Quantum mechanical calculations are used to address the interactions responsible for conformer stability. The conformational analysis of a large number of small molecules is described, using coupling constant measurements in different solvents and at low temperature, as well as recent applications of through-space and through-hydrogen bond coupling constants JFH as tools for the conformational analysis of fluorinated molecules. Besides NMR parameters, stereoelectronic interactions such as conjugative, hyperconjugative, steric and intramolecular hydrogen bond interactions involved in conformational preferences are discussed. PMID:27573182
Gauge transformations and conserved quantities in classical and quantum mechanics
NASA Astrophysics Data System (ADS)
Berche, Bertrand; Malterre, Daniel; Medina, Ernesto
2016-08-01
We are taught that gauge transformations in classical and quantum mechanics do not change the physics of the problem. Nevertheless, here we discuss three broad scenarios where under gauge transformations: (i) conservation laws are not preserved in the usual manner; (ii) non-gauge-invariant quantities can be associated with physical observables; and (iii) there are changes in the physical boundary conditions of the wave function that render it non-single-valued. We give worked examples that illustrate these points, in contrast to general opinions from classic texts. We also give a historical perspective on the development of Abelian gauge theory in relation to our particular points. Our aim is to provide a discussion of these issues at the graduate level.
Generally covariant quantum mechanics on noncommutative configuration spaces
Kopf, Tomas; Paschke, Mario
2007-11-15
We generalize the previously given algebraic version of 'Feynman's proof of Maxwell's equations' to noncommutative configuration spaces. By doing so, we also obtain an axiomatic formulation of nonrelativistic quantum mechanics over such spaces, which, in contrast to most examples discussed in the literature, does not rely on a distinguished set of coordinates. We give a detailed account of several examples, e.g., C{sup {infinity}}(Q)xM{sub n}(C) which leads to non-Abelian Yang-Mills theories, and of noncommutative tori T{sub {theta}}{sup d}. Moreover, we examine models over the Moyal-deformed plane R{sub {theta}}{sup 2}. Assuming the conservation of electrical charges, we show that in this case the canonical uncertainty relation [x{sub k},x{sub l}]=ig{sub kl} with metric g{sub kl} is only consistent if g{sub kl} is constant.