Fast method for quantum mechanical molecular dynamics
Niklasson, Anders M N
2012-01-01
With the continuous growth of processing power for scientific computing, first principles Born-Oppenheimer molecular dynamics (MD) simulations are becoming increasingly popular for the study of a wide range of problems in materials science, chemistry and biology. Nevertheless, the computational cost still remains prohibitively large in many cases, particularly in comparison to classical MD simulations using empirical force fields. Here we show how to circumvent the major computational bottleneck in Born-Oppenheimer MD simulations arising from the self-consistent-charge optimization. The optimization-free quantum mechanical MD method is demonstrated for density functional tight-binding theory. The molecular trajectories are almost indistinguishable from an "exact" microcanonical Born-Oppenheimer MD simulation even when linear scaling sparse matrix algebra is used. Our findings drastically reduce the computational gap between classical and quantum mechanical MD simulations.
Seongeun Yang; Minhaeng Cho
2009-01-01
The vibrational absorption (IR) and vibrational circular dichroism (VCD) spectra of alanine dipeptide analog in water are directly calculated by Fourier transforming the time correlation functions of the electric and magnetic dipole moments, which are calculated using the dynamic partial charges and trajectory of the peptide generated from the quantum mechanical\\/molecular mechanical molecular dynamics simulations. The alanine dipeptide analog is
Quantum-Mechanical Molecular Dynamics of Charge Transfer
Victor M. Anisimov; Claudio N. Cavasotto
\\u000a Computational studies of biological macromolecules are challenging due to large size of biomolecules, their conformational\\u000a flexibility, and the need in explicit water solvation in order to simulate conditions close to experiment. Under these circumstances\\u000a studying molecular systems via quantum-mechanical calculations becomes exceedingly difficult. Natural is the attempt to reduce\\u000a the complex quantum-mechanical picture to a more tractable one by accommodating
NASA Astrophysics Data System (ADS)
Sloth, Marianne; Bilde, Merete; Mikkelsen, Kurt V.
2003-06-01
A quantum mechanical/molecular mechanical aerosol model is developed to describe the interaction between gas phase molecules and atmospheric particles. The model enables the calculation of interaction energies and time-dependent properties. We use the model to investigate how a succinic acid molecule interacts with an aqueous particle. We show how the interaction energies and linear response properties (excitation energies, transition moments, and polarizabilities) depend on the distance between aerosol particle and molecule and on their relative orientation. The results are compared with those obtained previously using a dielectric continuum model [Sloth et al., J. Phys. Chem. (submitted)].
The Role of Gln61 in HRas GTP Hydrolysis: A Quantum Mechanics/Molecular Mechanics Study
Martín-García, Fernando; Mendieta-Moreno, Jesús Ignacio; López-Vińas, 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
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
Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology.
van der Kamp, Marc W; Mulholland, Adrian J
2013-04-23
Computational enzymology is a rapidly maturing field that is increasingly integral to understanding mechanisms of enzyme-catalyzed reactions and their practical applications. Combined quantum mechanics/molecular mechanics (QM/MM) methods are important in this field. By treating the reacting species with a quantum mechanical method (i.e., a method that calculates the electronic structure of the active site) and including the enzyme environment with simpler molecular mechanical methods, enzyme reactions can be modeled. Here, we review QM/MM methods and their application to enzyme-catalyzed reactions to investigate fundamental and practical problems in enzymology. A range of QM/MM methods is available, from cheaper and more approximate methods, which can be used for molecular dynamics simulations, to highly accurate electronic structure methods. We discuss how modeling of reactions using such methods can provide detailed insight into enzyme mechanisms and illustrate this by reviewing some recent applications. We outline some practical considerations for such simulations. Further, we highlight applications that show how QM/MM methods can contribute to the practical development and application of enzymology, e.g., in the interpretation and prediction of the effects of mutagenesis and in drug and catalyst design. PMID:23557014
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.
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
Bayse, Craig A; Merz, Kenneth M
2014-08-01
Understanding the mechanism of prenyltransferases is important to the design of engineered proteins capable of synthesizing derivatives of naturally occurring therapeutic agents. CloQ is a Mg(2+)-independent aromatic prenyltransferase (APTase) that transfers a dimethylallyl group to 4-hydroxyphenylpyruvate in the biosynthetic pathway for clorobiocin. APTases consist of a common ABBA fold that defines a ?-barrel containing the reaction cavity. Positively charged basic residues line the inside of the ?-barrel of CloQ to activate the pyrophosphate leaving group to replace the function of the Mg(2+) cofactor in other APTases. Classical molecular dynamics simulations of CloQ, its E281G and F68S mutants, and the related NovQ were used to explore the binding of the 4-hydroxyphenylpyruvate (4HPP) and dimethylallyl diphosphate substrates in the reactive cavity and the role of various conserved residues. Hybrid quantum mechanics/molecular mechanics potential of mean force (PMF) calculations show that the effect of the replacement of the Mg(2+) cofactor with basic residues yields a similar activation barrier for prenylation to Mg(2+)-dependent APTases like NphB. The topology of the binding pocket for 4HPP is important for selective prenylation at the ortho position of the ring. Methylation at this position alters the conformation of the substrate for O-prenylation at the phenol group. Further, a two-dimensional PMF scan shows that a "reverse" prenylation product may be a possible target for protein engineering. PMID:25020142
Tvaroka, Igor
2015-02-11
Glycosyltransferases catalyze the formation of glycosidic bonds by assisting the transfer of a sugar residue from donors to specific acceptor molecules. Although structural and kinetic data have provided insight into mechanistic strategies employed by these enzymes, molecular modeling studies are essential for the understanding of glycosyltransferase catalyzed reactions at the atomistic level. For such modeling, combined quantum mechanics/molecular mechanics (QM/MM) methods have emerged as crucial. These methods allow the modeling of enzymatic reactions by using quantum mechanical methods for the calculation of the electronic structure of the active site models and treating the remaining enzyme environment by faster molecular mechanics methods. Herein, the application of QM/MM methods to glycosyltransferase catalyzed reactions is reviewed, and the insight from modeling of glycosyl transfer into the mechanisms and transition states structures of both inverting and retaining glycosyltransferases are discussed. PMID:25060837
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
Arafet, Kemel; Ferrer, Silvia; Moliner, Vicent
2015-06-01
Cruzain is a primary cysteine protease expressed by the protozoan parasite Trypanosoma cruzi during Chagas disease infection, and thus, the development of inhibitors of this protein is a promising target for designing an effective therapy against the disease. In this paper, the mechanism of inhibition of cruzain by two different irreversible peptidyl halomethyl ketones (PHK) inhibitors has been studied by means of hybrid quantum mechanics/molecular mechanics-molecular dynamics (MD) simulations to obtain a complete representation of the possible free energy reaction paths. These have been traced on free energy surfaces in terms of the potential of mean force computed at AM1d/MM and DFT/MM levels of theory. An analysis of the possible reaction mechanisms of the inhibition process has been performed showing that the nucleophilic attack of an active site cysteine, Cys25, on a carbon atom of the inhibitor and the cleavage of the halogen-carbon bond take place in a single step. PClK appears to be much more favorable than PFK from a kinetic point of view. This result would be in agreement with experimental studies in other papain-like enzymes. A deeper analysis of the results suggests that the origin of the differences between PClK and PFK can be the different stabilizing interactions established between the inhibitors and the residues of the active site of the protein. Any attempt to explore the viability of the inhibition process through a stepwise mechanism involving the formation of a thiohemiketal intermediate and a three-membered sulfonium intermediate has been unsuccessful. Nevertheless, a mechanism through a protonated thiohemiketal, with participation of His159 as a proton donor, appears to be feasible despite showing higher free energy barriers. Our results suggest that PClK can be used as a starting point to develop a proper inhibitor of cruzain. PMID:25965914
Canaval, Lorenz R; Lutz, Oliver M D; Weiss, Alexander K H; Huck, Christian W; Hofer, Thomas S
2014-11-17
This work presents a hybrid ab initio quantum mechanical/molecular mechanical simulation at the RI-MP2 level of theory investigating the hydrolysis process of arsenic(III), ultimately leading to arsenous acid (H3AsO3). A newly implemented dissociative water model has been applied to treat the interactions in the classical region, which is capable of describing non-neutral water species such as hydroxide and oxonium ions. Three stages of hydrolysis have been observed during the simulation and besides profound dynamical considerations, detailed insights into structural changes and atomic partial charge shifts are presented. In particular, the geometrical properties of H-bonds involved in each of the three proton transfer events and subsequent proton hopping reactions are discussed. A Laguerre tessellation analysis has been employed to estimate the molecular volume of H3AsO3. Estimations of pKa values of the arsenic(III)-aquo-complexes have been obtained at the G4 and CBS-Q//B3 levels of theory using a thermodynamic cycle, whereas rate constants for the final hydrolysis step have been determined via reaction path optimization and transition state theory. Newly recorded Fourier transform infrared (FT-IR) spectroscopy measurements have been compared to power spectra obtained from the simulation data, confirming its quality. The simulation findings, as well as results from computational spectroscopic calculations utilizing the PT2-VSCF methodology, proved valuable for the interpretation of the experimental FT-IR data, elucidating the particularities of the strongly observed IR Raman noncoincidence effect. PMID:25157412
Steven Trohalaki; Ruth Pachter
2010-01-01
[FeFe]-hydrogenases are a class of metalloenzymes that catalyze the production of H2 from two protons and two electrons. Crystal structures for [FeFe]-hydrogenases found in two species Clostridium pasteurianum (CpI) and Desulfovibrio desulfuricans (DdH) show very similar active sites. However, the catalytic mechanism has not as yet been fully clarified. We employed density functional theory (DFT) within a QM\\/MM method
Thellamurege, Nandun M.; Si, Dejun; Cui, Fengchao; Li, Hui, E-mail: hli4@unl.edu [Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588 (United States)] [Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588 (United States)
2014-05-07
A combined quantum mechanical/molecular mechanical/continuum (QM/MM/C) style second order Mřller-Plesset perturbation theory (MP2) method that incorporates induced dipole polarizable force field and induced surface charge continuum solvation model is established. The Z-vector method is modified to include induced dipoles and induced surface charges to determine the MP2 response density matrix, which can be used to evaluate MP2 properties. In particular, analytic nuclear gradient is derived and implemented for this method. Using the Assisted Model Building with Energy Refinement induced dipole polarizable protein force field, the QM/MM/C style MP2 method is used to study the hydrogen bonding distances and strengths of the photoactive yellow protein chromopore in the wild type and the Glu46Gln mutant.
Ortega-Carrasco, Elisabeth; Lledós, Agustí; Maréchal, Jean-Didier
2014-07-01
In recent years, the design of artificial metalloenzymes obtained by the insertion of homogeneous catalysts into biological macromolecules has become a major field of research. These hybrids, and the corresponding X-ray structures of several of them, are offering opportunities to better understand the synergy between organometallic and biological subsystems. In this work, we investigate the resting state and activation process of a hybrid inspired by an oxidative haemoenzyme but presenting an unexpected reactivity and structural features. An extensive series of quantum mechanics/molecular mechanics calculations show that the resting state and the activation processes of the novel enzyme differ from naturally occurring haemoenzymes in terms of the electronic state of the metal, participation of the first coordination sphere of the metal and the dynamic process. This study presents novel insights into the sensitivity of the association between organometallic and biological partners and illustrates the molecular challenge that represents the design of efficient enzymes based on this strategy. PMID:24829279
NASA Astrophysics Data System (ADS)
Thellamurege, Nandun M.; Si, Dejun; Cui, Fengchao; Li, Hui
2014-05-01
A combined quantum mechanical/molecular mechanical/continuum (QM/MM/C) style second order Mřller-Plesset perturbation theory (MP2) method that incorporates induced dipole polarizable force field and induced surface charge continuum solvation model is established. The Z-vector method is modified to include induced dipoles and induced surface charges to determine the MP2 response density matrix, which can be used to evaluate MP2 properties. In particular, analytic nuclear gradient is derived and implemented for this method. Using the Assisted Model Building with Energy Refinement induced dipole polarizable protein force field, the QM/MM/C style MP2 method is used to study the hydrogen bonding distances and strengths of the photoactive yellow protein chromopore in the wild type and the Glu46Gln mutant.
Biswas, P K; Gogonea, V
2005-10-22
We describe a regularized and renormalized electrostatic coupling Hamiltonian for hybrid quantum-mechanical (QM)-molecular-mechanical (MM) calculations. To remedy the nonphysical QM/MM Coulomb interaction at short distances arising from a point electrostatic potential (ESP) charge of the MM atom and also to accommodate the effect of polarized MM atom in the coupling Hamiltonian, we propose a partial-wave expansion of the ESP charge and describe the effect of a s-wave expansion, extended over the covalent radius r(c), of the MM atom. The resulting potential describes that, at short distances, large scale cancellation of Coulomb interaction arises intrinsically from the localized expansion of the MM point charge and the potential self-consistently reduces to 1r(c) at zero distance providing a renormalization to the Coulomb energy near interatomic separations. Employing this renormalized Hamiltonian, we developed an interface between the Car-Parrinello molecular-dynamics program and the classical molecular-dynamics simulation program Groningen machine for chemical simulations. With this hybrid code we performed QM/MM calculations on water dimer, imidazole carbon monoxide (CO) complex, and imidazole-heme-CO complex with CO interacting with another imidazole. The QM/MM results are in excellent agreement with experimental data for the geometry of these complexes and other computational data found in literature. PMID:16268688
YinYang atom: a simple combined ab initio quantum mechanical molecular mechanical model.
Shao, Yihan; Kong, Jing
2007-05-10
A simple interface is proposed for combined quantum mechanical (QM) molecular mechanical (MM) calculations for the systems where the QM and MM regions are connected through covalent bonds. Within this model, the atom that connects the two regions, called YinYang atom here, serves as an ordinary MM atom to other MM atoms and as a hydrogen-like atom to other QM atoms. Only one new empirical parameter is introduced to adjust the length of the connecting bond and is calibrated with the molecule propanol. This model is tested with the computation of equilibrium geometries and protonation energies for dozens of molecules. Special attention is paid on the influence of MM point charges on optimized geometry and protonation energy, and it is found that it is important to maintain local charge-neutrality in the MM region in order for the accurate calculation of the protonation and deprotonation energies. Overall the simple YinYang atom model yields comparable results to some other QM/MM models. PMID:17429951
Sgrignani, Jacopo; Grazioso, Giovanni; De Amici, Marco; Colombo, Giorgio
2014-08-12
The fast and constant development of drug-resistant bacteria represents a serious medical emergence. To overcome this problem, the development of drugs with new structures and modes of action is urgently needed. In this context, avibactam represents a promising, innovative inhibitor of beta-lactamases with a novel molecular structure compared to previously developed inhibitors, showing a promising inhibitory activity toward a significant number of beta-lactamase enzymes. In this work, we studied, at the atomistic level, the mechanisms of formation of the covalent complex between avibactam and TEM-1, an experimentally well-characterized class A beta-lactamase, using classical and quantum mechanics/molecular mechanics (QM/MM) simulations combined with metadynamics. Our simulations provide a detailed structural and energetic picture of the molecular steps leading to the formation of the avibactam/TEM-1 covalent adduct. In particular, they support a mechanism in which the rate-determining step is the water-assisted Glu166 deprotonation by Ser70. In this mechanistic framework, the predicted activation energy is in good agreement with experimental kinetic measurements. Additionally, our simulations highlight the important role of Lys73 in assisting the Ser70 and Ser130 deprotonations. While based on the specific case of the avibactam/TEM-1, the simple protocol we present here can be immediately extended and applied to the study of covalent complex formation in different enzyme-inhibitor pairs. PMID:25050826
NASA Astrophysics Data System (ADS)
Xu, Yulong; Zhang, Jingxue; Wang, Dunyou
2015-06-01
The CH3Cl + CN- reaction in water was studied using a multilevel quantum mechanics/molecular mechanics (MM) method with the multilevels, electrostatic potential, density functional theory (DFT) and coupled-cluster single double triple (CCSD(T)), for the solute region. The detailed, back-side attack SN2 reaction mechanism was mapped along the reaction pathway. The potentials of mean force were calculated under both the DFT and CCSD(T) levels for the reaction region. The CCSD(T)/MM level of theory presents a free energy activation barrier height at 20.3 kcal/mol, which agrees very well with the experiment value at 21.6 kcal/mol. The results show that the aqueous solution has a dominant role in shaping the potential of mean force. The solvation effect and the polarization effect together increase the activation barrier height by 11.4 kcal/mol: the solvation effect plays a major role by providing about 75% of the contribution, while polarization effect only contributes 25% to the activation barrier height. Our calculated potential of mean force under the CCSD(T)/MM also has a good agreement with the one estimated using data from previous gas-phase studies.
Xu, Yulong; Zhang, Jingxue; Wang, Dunyou
2015-06-28
The CH3Cl + CN(-) reaction in water was studied using a multilevel quantum mechanics/molecular mechanics (MM) method with the multilevels, electrostatic potential, density functional theory (DFT) and coupled-cluster single double triple (CCSD(T)), for the solute region. The detailed, back-side attack SN2 reaction mechanism was mapped along the reaction pathway. The potentials of mean force were calculated under both the DFT and CCSD(T) levels for the reaction region. The CCSD(T)/MM level of theory presents a free energy activation barrier height at 20.3 kcal/mol, which agrees very well with the experiment value at 21.6 kcal/mol. The results show that the aqueous solution has a dominant role in shaping the potential of mean force. The solvation effect and the polarization effect together increase the activation barrier height by ?11.4 kcal/mol: the solvation effect plays a major role by providing about 75% of the contribution, while polarization effect only contributes 25% to the activation barrier height. Our calculated potential of mean force under the CCSD(T)/MM also has a good agreement with the one estimated using data from previous gas-phase studies. PMID:26133439
NASA Astrophysics Data System (ADS)
Biswas, P. K.; Gogonea, Valentin
2008-10-01
We present an ab initio polarizable representation of classical molecular mechanics (MM) atoms by employing an angular momentum-based expansion scheme of the point charges into partial wave orbitals. The charge density represented by these orbitals can be fully polarized, and for hybrid quantum-mechanical-molecular-mechanical (QM/MM) calculations, mutual polarization within the QM/MM Hamiltonian can be obtained. We present the mathematical formulation and the analytical expressions for the energy and forces pertaining to the method. We further develop a variational scheme to appropriately determine the expansion coefficients and then validate the method by considering polarizations of ions by the QM system employing the hybrid GROMACS-CPMD QM/MM program. Finally, we present a simpler prescription for adding isotropic polarizability to MM atoms in a QM/MM simulation. Employing this simpler scheme, we present QM/MM energy minimization results for the classic case of a water dimer and a hydrogen sulfide dimer. Also, we present single-point QM/MM results with and without the polarization to study the change in the ionization potential of tetrahydrobiopterin (BH4) in water and the change in the interaction energy of solvated BH4 (described by MM) with the P450 heme described by QM. The model can be employed for the development of an extensive classical polarizable force-field.
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.
Tongraar, Anan; Kerdcharoen, Teerakiat; Hannongbua, Supot
2006-04-13
Two combined quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations, namely, HF/MM and B3LYP/MM, have been performed to investigate the local structure and dynamics of liquid ammonia. The most interesting region, a sphere containing a central reference molecule and all its nearest surrounding molecules (first coordination shell), was treated by the Hartree-Fock (HF) and hybrid density functional B3LYP methods, whereas the rest of the system was described by the classical pair potentials. On the basis of both HF and B3LYP methods, it is observed that the hydrogen bonding in this peculiar liquid is weak. The structure and dynamics of this liquid are suggested to be determined by the steric packing effects, rather than by the directional hydrogen bonding interactions. Compared to previous empirical as well as Car-Parrinello (CP) molecular dynamics studies, our QM/MM simulations provide detailed information that is in better agreement with experimental data. PMID:16599463
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.
Polyak, Iakov; Reetz, Manfred T; Thiel, Walter
2013-05-01
We report a combined quantum mechanical/molecular mechanical (QM/MM) study of the effect of mutations of the Phe434 residue in the active site of cyclohexanone monooxygenase (CHMO) on its enantioselectivity toward 4-hydroxycyclohexanone. In terms of our previously established model of the enzymatic Baeyer-Villiger reaction, enantioselectivity is governed by the preference toward the equatorial ((S)-selectivity) or axial ((R)-selectivity) conformation of the substituent at the C4 carbon atom of the cyclohexanone ring in the Criegee intermediate and the subsequent rate-limiting transition state for migration (TS2). We assess the enantiopreference by locating all relevant TS2 structures at the QM/MM level. In the wild-type enzyme we find that the axial conformation is energetically slightly more stable, thus leading to a small excess of (R)-product. In the Phe434Ser mutant, there is a hydrogen bond between the serine side chain and the equatorial substrate hydroxyl group that is retained during the whole reaction, and hence there is pronounced reverse (S)-enantioselectivity. Another mutant, Phe434Ile, is shown to preserve and enhance the (R)-selectivity. All these findings are in accordance with experiment. The QM/MM calculations allow us to explain the effect of point mutations on CHMO enantioselectivity for the first time at the molecular level by an analysis of the specific interactions between substrate and active-site environment in the TS2 structures that satisfy the basic stereoelectronic requirement of anti-periplanarity for the migrating ?-bond. PMID:23600847
Kanaan, Natalia; Crehuet, Ramon; Imhof, Petra
2015-09-24
Base excision of mismatched or damaged nucleotides catalyzed by glycosylase enzymes is the first step of the base excision repair system, a machinery preserving the integrity of DNA. Thymine DNA glycosylase recognizes and removes mismatched thymine by cleaving the C1'-N1 bond between the base and the sugar ring. Our quantum mechanical/molecular mechanical calculations of this reaction in human thymine DNA glycosylase reveal a requirement for a positive charge in the active site to facilitate C1'-N1 bond scission: protonation of His151 significantly lowers the free energy barrier for C1'-N1 bond dissociation compared to the situation with neutral His151. Shuttling a proton from His151 to the thymine base further reduces the activation free energy for glycosidic bond cleavage. Classical molecular dynamics simulations of the H151A mutant suggest that the mutation to the smaller, neutral, residue increases the water accessibility of the thymine base, rendering direct proton transfer from the bulk feasible. Quantum mechanical/molecular mechanical calculations of the glycosidic bond cleavage reaction in the H151A mutant show that the activation free energy is slightly lower than in the wild-type enzyme, explaining the experimentally observed higher reaction rates in this mutant. PMID:26320595
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 ?-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
Arafet, Kemel; Ferrer, Silvia; Martí, Sergio; Moliner, Vicent
2014-05-27
Because of the increasing resistance of malaria parasites to antimalarial drugs, the lack of highly effective vaccines, and an inadequate control of mosquito vectors, the problem is growing, especially in the developing world. New approaches to drug development are consequently required. One of the proteases involved in the degradation of human hemoglobin is named falcipain-2 (FP2), which has emerged as a promising target for the development of novel antimalarial drugs. However, very little is known about the inhibition of FP2. In this paper, the inhibition of FP2 by the epoxysuccinate E64 has been studied by molecular dynamics (MD) simulations using hybrid AM1d/MM and M06-2X/MM potentials to obtain a complete picture of the possible free energy reaction paths. A thorough analysis of the reaction mechanism has been conducted to understand the inhibition of FP2 by E64. According to our results, the irreversible attack of Cys42 on E64 can take place on both carbon atoms of the epoxy ring because both processes present similar barriers. While the attack on the C2 atom presents a slightly smaller barrier (12.3 vs 13.6 kcal mol(-1)), the inhibitor-protein complex derived from the attack on C3 appears to be much more stabilized. In contrast to previous hypotheses, our results suggest that residues such as Gln171, Asp170, Gln36, Trp43, Asn81, and even His174 would be anchoring the inhibitor in a proper orientation for the reaction to take place. These results may be useful for the rational design of new compounds with higher inhibitory activity. PMID:24811524
Ferenczy, György G
2013-04-01
The application of the local basis equation (Ferenczy and Adams, J. Chem. Phys. 2009, 130, 134108) in mixed quantum mechanics/molecular mechanics (QM/MM) and quantum mechanics/quantum mechanics (QM/QM) methods is investigated. This equation is suitable to derive local basis nonorthogonal orbitals that minimize the energy of the system and it exhibits good convergence properties in a self-consistent field solution. These features make the equation appropriate to be used in mixed QM/MM and QM/QM methods to optimize orbitals in the field of frozen localized orbitals connecting the subsystems. Calculations performed for several properties in divers systems show that the method is robust with various choices of the frozen orbitals and frontier atom properties. With appropriate basis set assignment, it gives results equivalent with those of a related approach [G. G. Ferenczy previous paper in this issue] using the Huzinaga equation. Thus, the local basis equation can be used in mixed QM/MM methods with small size quantum subsystems to calculate properties in good agreement with reference Hartree-Fock-Roothaan results. It is shown that bond charges are not necessary when the local basis equation is applied, although they are required for the self-consistent field solution of the Huzinaga equation based method. Conversely, the deformation of the wave-function near to the boundary is observed without bond charges and this has a significant effect on deprotonation energies but a less pronounced effect when the total charge of the system is conserved. The local basis equation can also be used to define a two layer quantum system with nonorthogonal localized orbitals surrounding the central delocalized quantum subsystem. PMID:23288700
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 ?-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 ?-butyrolactone (GBL) and (R)-?-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
Karasulu, Bora; Patil, Mahendra; Thiel, Walter
2013-09-11
We report classical molecular dynamics (MD) simulations and combined quantum mechanics/molecular mechanics (QM/MM) calculations to elucidate the catalytic mechanism of the rate-determining amine oxidation step in the lysine-specific demethylase 1 (LSD1)-catalyzed demethylation of the histone tail lysine (H3K4), with flavin adenine dinucleotide (FAD) acting as cofactor. The oxidation of substrate lysine (sLys) involves the cleavage of an ?-CH bond accompanied by the transfer of a hydride ion equivalent to FAD, leading to an imine intermediate. This hydride transfer pathway is shown to be clearly favored for sLys oxidation over other proposed mechanisms, including the radical (or single-electron transfer) route as well as carbanion and polar-nucleophilic mechanisms. MD simulations on six NVT ensembles (covering different protonation states of sLys and K661 as well as the K661M mutant) identify two possible orientations of the reacting sLys and FAD subunits (called "downward" and "upward"). Calculations at the QM(B3LYP-D/6-31G*)/CHARMM22 level provide molecular-level insights into the mechanism, helping to understand how LSD1 achieves the activation of the rather inert methyl-CH bond in a metal-free environment. Factors such as proper alignment of sLys (downward orientation), transition-state stabilization (due to the protein environment and favorable orbital interactions), and product stabilization via adduct formation are found to be crucial for facilitating the oxidative ?-CH bond cleavage. The current study also sheds light on the role of important active-site residues (Y761, K661, and W695) and of the conserved water-bridge motif. The steric influence of Y761 helps to position the reaction partners properly, K661 is predicted to get deprotonated prior to substrate binding and to act as an active-site base that accepts a proton from sLys to enable the subsequent amine oxidation, and the water bridge that is stabilized by K661 and W695 mediates this proton transfer. PMID:23988016
2015-01-01
Chagas disease, also known as American trypanosomiasis, is a lethal, chronic disease that currently affects more than 10 million people in Central and South America. The trans-sialidase from Trypanosoma cruzi (T. cruzi, TcTS) is a crucial enzyme for the survival of this parasite: sialic acids from the host are transferred to the cell surface glycoproteins of the trypanosome, thereby evading the hosts immune system. On the other hand, the sialidase of T. rangeli (TrSA), which shares 70% sequence identity with TcTS, is a strict hydrolase and shows no trans-sialidase activity. Therefore, TcTS and TrSA represent an excellent framework to understand how different catalytic activities can be achieved with extremely similar structures. By means of combined quantum mechanicsmolecular mechanics (QM/MM, SCC-DFTB/Amberff99SB) calculations and umbrella sampling simulations, we investigated the hydrolysis mechanisms of TcTS and TrSA and computed the free energy profiles of these reactions. The results, together with our previous computational investigations, are able to explain the catalytic mechanism of sialidases and describe how subtle differences in the active site make TrSA a strict hydrolase and TcTS a more efficient trans-sialidase. PMID:24814976
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
Löytynoja, T; Niskanen, J; Jänkälä, K; Vahtras, O; Rinkevicius, Z; Ĺgren, H
2014-11-20
Using ethanol-water solutions as illustration, we demonstrate the capability of the hybrid quantum mechanics/molecular mechanics (QM/MM) paradigm to simulate core photoelectron spectroscopy: the binding energies and the chemical shifts. An integrated approach with QM/MM binding energy calculations coupled to preceding molecular dynamics sampling is adopted to generate binding energies averaged over the solute-solvent configurations available at a particular temperature and pressure and thus allowing for a statistical assessment with confidence levels for the final binding energies. The results are analyzed in terms of the contributions in the molecular mechanics model-electrostatic, polarization, and van der Waals-with atom or bond granulation of the corresponding MM charge and polarizability force-fields. The role of extramolecular charge transfer screening of the core-hole and explicit hydrogen bonding is studied by extending the QM core to cover the first solvation shell. The results are compared to those obtained from pure electrostatic and polarizable continuum models. Particularly, the dependence of the carbon 1s binding energies with respect to the ethanol concentration is studied. Our results indicate that QM/MM can be used as an all-encompassing model to study photoelectron binding energies and chemical shifts in solvent environments. PMID:25340948
Chaskar, Prasad; Zoete, Vincent; Röhrig, Ute F
2014-11-24
We address the challenges of treating polarization and covalent interactions in docking by developing a hybrid quantum mechanical/molecular mechanical (QM/MM) scoring function based on the semiempirical self-consistent charge density functional tight-binding (SCC-DFTB) method and the CHARMM force field. To benchmark this scoring function within the EADock DSS docking algorithm, we created a publicly available dataset of high-quality X-ray structures of zinc metalloproteins ( http://www.molecular-modelling.ch/resources.php ). For zinc-bound ligands (226 complexes), the QM/MM scoring yielded a substantially improved success rate compared to the classical scoring function (77.0% vs 61.5%), while, for allosteric ligands (55 complexes), the success rate remained constant (49.1%). The QM/MM scoring significantly improved the detection of correct zinc-binding geometries and improved the docking success rate by more than 20% for several important drug targets. The performance of both the classical and the QM/MM scoring functions compare favorably to the performance of AutoDock4, AutoDock4Zn, and AutoDock Vina. PMID:25296988
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.
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 106:1737117376, 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
Monari, Antonio; Rivail, Jean-Louis; Assfeld, Xavier
2013-02-19
Molecular mechanics methods can efficiently compute the macroscopic properties of a large molecular system but cannot represent the electronic changes that occur during a chemical reaction or an electronic transition. Quantum mechanical methods can accurately simulate these processes, but they require considerably greater computational resources. Because electronic changes typically occur in a limited part of the system, such as the solute in a molecular solution or the substrate within the active site of enzymatic reactions, researchers can limit the quantum computation to this part of the system. Researchers take into account the influence of the surroundings by embedding this quantum computation into a calculation of the whole system described at the molecular mechanical level, a strategy known as the mixed quantum mechanics/molecular mechanics (QM/MM) approach. The accuracy of this embedding varies according to the types of interactions included, whether they are purely mechanical or classically electrostatic. This embedding can also introduce the induced polarization of the surroundings. The difficulty in QM/MM calculations comes from the splitting of the system into two parts, which requires severing the chemical bonds that link the quantum mechanical subsystem to the classical subsystem. Typically, researchers replace the quantoclassical atoms, those at the boundary between the subsystems, with a monovalent link atom. For example, researchers might add a hydrogen atom when a C-C bond is cut. This Account describes another approach, the Local Self Consistent Field (LSCF), which was developed in our laboratory. LSCF links the quantum mechanical portion of the molecule to the classical portion using a strictly localized bond orbital extracted from a small model molecule for each bond. In this scenario, the quantoclassical atom has an apparent nuclear charge of +1. To achieve correct bond lengths and force constants, we must take into account the inner shell of the atom: for an sp(3) carbon atom, we consider the two core 1s electrons and treat that carbon as an atom with three electrons. This results in an LSCF+3 model. Similarly, a nitrogen atom with a lone pair of electrons available for conjugation is treated as an atom with five electrons (LSCF+5). This approach is particularly well suited to splitting peptide bonds and other bonds that include carbon or nitrogen atoms. To embed the induced polarization within the calculation, researchers must use a polarizable force field. However, because the parameters of the usual force fields include an average of the induction effects, researchers typically can obtain satisfactory results without explicitly introducing the polarization. When considering electronic transitions, researchers must take into account the changes in the electronic polarization. One approach is to simulate the electronic cloud of the surroundings by a continuum whose dielectric constant is equal to the square of the refractive index. This Electronic Response of the Surroundings (ERS) methodology allows researchers to model the changes in induced polarization easily. We illustrate this approach by modeling the electronic absorption of tryptophan in human serum albumin (HSA). PMID:23249409
de Visser, Sam P
2009-04-01
In this review paper, we will give an overview of recent theoretical studies on the catalytic cycle(s) of NOS (nitric oxide synthase) enzymes and in particular on the later stages of these cycles where experimental work is difficult due to the short lifetime of intermediates. NOS enzymes are vital for human health and are involved in the biosynthesis of toxic nitric oxide. Despite many experimental efforts in the field, the catalytic cycle of this important enzyme is still surrounded by many unknowns and controversies. Our theoretical studies were focused on the grey zones of the catalytic cycle, where intermediates are short-lived and experimental detection is impossible. Thus combined QM/MM (quantum mechanics/molecular mechanics) as well as DFT (density functional theory) studies on NOS enzymes and active site models have established a novel mechanism of oxygen activation and the conversion of L-arginine into N(omega)-hydroxo-arginine. Although NOS enzymes show many structural similarities to cytochrome P450 enzymes, it has long been anticipated that therefore they should have a similar catalytic cycle where molecular oxygen binds to a haem centre and is converted into an Fe(IV)-oxo haem(+*) active species (Compound I). Compound I, however, is elusive in the cytochrome P450s as well as in NOS enzymes, but indirect experimental evidence on cytochrome P450 systems combined with theoretical modelling have shown it to be the oxidant responsible for hydroxylation reactions in cytochrome P450 enzymes. By contrast, in the first catalytic cycle of NOS it has been shown that Compound I is first reduced to Compound II before the hydroxylation of arginine. Furthermore, substrate arginine in NOS enzymes appears to have a dual function, namely first as a proton donor in the catalytic cycle to convert the ferric-superoxo into a ferric-hydroperoxo complex and secondly as the substrate that is hydroxylated in the process leading to N(omega)-hydroxo-arginine. PMID:19290865
NASA Astrophysics Data System (ADS)
Murugan, N. Arul; Jha, Prakash Chandra; Rinkevicius, Z.; Ruud, Kenneth; Ĺgren, Hans
2010-06-01
The present work addresses the solvatochromic shift of phenol blue (PB) dye. For this purpose the results of Car-Parrinello molecular dynamics (CPMD) simulations for PB in gas phase are compared with results obtained for PB in water from CPMD hybrid quantum mechanics-molecular mechanics (CPMD-QM/MM) calculations. The absorption spectra were obtained using the intermediate neglect of differential overlap/spectroscopic-configuration interaction (INDO/CIS) method and were calculated for a multitude of configurations of the trajectory. The calculated ?max for PB in gas phase was found to be about 535 nm, which is considerably lower than the ?max reported for PB in nonpolar solvents. Different solvation shells for PB in water have been defined based on the solute-all-atoms and solvent center of mass radial distribution function (g(rX-O)). The electronic excitation energies for PB computed in the presence of solvent molecules in an increasing number of solvation shells were calculated in a systematic way to evaluate their contributions to the solvatochrmic shift. The inclusion of solvent molecules in the hydration shell yields a ?max of 640 nm, which contributes to almost 78% of the solvatochromic shift. The inclusion of solvent molecules up to 10 Ĺ in the g(rX-O) rdf yields a ?max of 670 nm which is in good agreement with the experimentally reported value of 654-684 nm. Overall, the present study suggests that the combined CPMD-QM/MM and INDO-CIS approach can be used successfully to model solvatochromic shifts of organic dye molecules.
Murugan, N Arul; Jha, Prakash Chandra; Rinkevicius, Z; Ruud, Kenneth; Agren, Hans
2010-06-21
The present work addresses the solvatochromic shift of phenol blue (PB) dye. For this purpose the results of Car-Parrinello molecular dynamics (CPMD) simulations for PB in gas phase are compared with results obtained for PB in water from CPMD hybrid quantum mechanics-molecular mechanics (CPMD-QM/MM) calculations. The absorption spectra were obtained using the intermediate neglect of differential overlap/spectroscopic-configuration interaction (INDO/CIS) method and were calculated for a multitude of configurations of the trajectory. The calculated lambda(max) for PB in gas phase was found to be about 535 nm, which is considerably lower than the lambda(max) reported for PB in nonpolar solvents. Different solvation shells for PB in water have been defined based on the solute-all-atoms and solvent center of mass radial distribution function (g(r(X-O))). The electronic excitation energies for PB computed in the presence of solvent molecules in an increasing number of solvation shells were calculated in a systematic way to evaluate their contributions to the solvatochrmic shift. The inclusion of solvent molecules in the hydration shell yields a lambda(max) of 640 nm, which contributes to almost 78% of the solvatochromic shift. The inclusion of solvent molecules up to 10 A in the g(r(X-O)) rdf yields a lambda(max) of 670 nm which is in good agreement with the experimentally reported value of 654-684 nm. Overall, the present study suggests that the combined CPMD-QM/MM and INDO-CIS approach can be used successfully to model solvatochromic shifts of organic dye molecules. PMID:20572722
Bellocchi, Daniele; Macchiarulo, Antonio; Carotti, Andrea; Pellicciari, Roberto
2009-12-01
Kynurenine aminotransferase (KAT) is a key enzyme of the kynurenine pathway along the route of tryptophan catabolism. It catalyzes the irreversible transamination reaction of L-kynurenine (L-Kyn) to kynurenic acid (KYNA), an important neuroactive metabolite that plays a role in protecting neurons from excitatory neurotransmission. Although four isoforms (KAT-I to -IV) of this enzyme have been hitherto identified, KAT-II is the enzymatic isoform that mainly accounts for the synthesis of cerebral KYNA. In this study, the transamination mechanism of L-Kyn catalyzed by KAT-II is theoretically determined by performing combined quantum mechanical and molecular mechanical (QM/MM) simulations. The results are instrumental to explore the catalytic properties of the enzyme and to provide theoretical details on the mechanism of the intramolecular condensation of the ketoacid intermediate, leading to the final product KYNA. Ultimately, they will also be of value in the future design of new KAT-II selective inhibitors. PMID:19715778
Xu, Yulong; Zhang, Jingxue; Wang, Dunyou
2014-10-01
The bimolecular nucleophilic substitution (SN2) reaction of CH3Br and CN(-) in aqueous solution was investigated using a multilayered-representation quantum mechanical and molecular mechanics methodology. The reactant complex, transition state, and product complex are identified and characterized in aqueous solution. The potentials of mean force are computed at both DFT and CCSD(T) levels of theory for the reaction region. The CCSD(T)/MM level of theory presents a free energy activation barrier height at 19.1 kcal mol(-1) which agrees very well with the experimental value of 20.7 kcal mol(-1), while the DFT/MM level of theory underestimated the barrier height at 16.5 kcal mol(-1). The results show that the aqueous environment has a significant contribution to the potential of mean force. Both the solvation effect and the polarization effect increase the activation barrier height by ?14.5 kcal mol(-1) and the solvation effect plays a major role by providing about 70% of the contribution. PMID:25159052
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
Jitonnom, Jitrayut; Lee, Vannajan S; Nimmanpipug, Piyarat; Rowlands, Heather A; Mulholland, Adrian J
2011-05-31
Family 18 chitinases catalyze the hydrolysis of ?-1,4-glycosidic bonds in chitin. The mechanism has been proposed to involve the formation of an oxazolinium ion intermediate via an unusual substrate-assisted mechanism, in which the substrate itself acts as an intramolecular nucleophile (instead of an enzyme residue). Here, we have modeled the first step of the chitin hydrolysis catalyzed by Serratia marcescens chitinase B for the first time using a combined quantum mechanics/molecular mechanics approach. The calculated reaction barriers based on multiple snapshots are 15.8-19.8 kcal mol(-1) [B3LYP/6-31+G(d)//AM1-CHARMM22], in good agreement with the activation free energy of 16.1 kcal mol(-1) derived from experiment. The enzyme significantly stabilizes the oxazolinium intermediate. Two stable conformations ((4)C(1)-chair and B(3,O)-boat) of the oxazolinium ion intermediate in subsite -1 were unexpectedly observed. The transition state structure has significant oxacarbenium ion-like character. The glycosyl residue in subsite -1 was found to follow a complex conformational pathway during the reaction ((1,4)B ? [(4)H(5)/(4)E](++) ? (4)C(1) ? B(3,O)), indicating complex conformational behavior in glycoside hydrolases that utilize a substrate-assisted catalytic mechanism. The D142N mutant is found to follow the same wild-type-like mechanism: the calculated barriers for reaction in this mutant (16.0-21.1 kcal mol(-1)) are higher than in the wild type, in agreement with the experiment. Asp142 is found to be important in transition state and intermediate stabilization. PMID:21469745
NASA Astrophysics Data System (ADS)
Takahashi, Hideaki; Omi, Atsushi; Morita, Akihiro; Matubayasi, Nobuyuki
2012-06-01
We present a simple and exact numerical approach to compute the free energy contribution ?? in solvation due to the electron density polarization and fluctuation of a quantum-mechanical solute in the quantum-mechanical/molecular-mechanical (QM/MM) simulation combined with the theory of the energy representation (QM/MM-ER). Since the electron density fluctuation is responsible for the many-body QM-MM interactions, the standard version of the energy representation method cannot be applied directly. Instead of decomposing the QM-MM polarization energy into the pairwise additive and non-additive contributions, we take sum of the polarization energies in the QM-MM interaction and adopt it as a new energy coordinate for the method of energy representation. Then, it is demonstrated that the free energy ?? can be exactly formulated in terms of the energy distribution functions for the solution and reference systems with respect to this energy coordinate. The benchmark tests were performed to examine the numerical efficiency of the method with respect to the changes in the individual properties of the solvent and the solute. Explicitly, we computed the solvation free energy of a QM water molecule in ambient and supercritical water, and also the free-energy change associated with the isomerization reaction of glycine from neutral to zwitterionic structure in aqueous solution. In all the systems examined, it was demonstrated that the computed free energy ?? agrees with the experimental value, irrespective of the choice of the reference electron density of the QM solute. The present method was also applied to a prototype reaction of adenosine 5'-triphosphate hydrolysis where the effect of the electron density fluctuation is substantial due to the excess charge. It was demonstrated that the experimental free energy of the reaction has been accurately reproduced with the present approach.
Webber, J Beau W; Anderson, Ross; Strange, John H; Tohidi, Bahman
2007-05-01
The Gibbs-Thomson effect modifies the pressure and temperature at which clathrates occur, hence altering the depth at which they occur in the seabed. Nuclear magnetic resonance (NMR) measurements as a function of temperature are being conducted for water/ice/hydrate systems in a range of pore geometries, including templated SBA-15 silicas, controlled pore glasses and sol-gel silicas. Rotator-phase plastic ice is shown to be present in confined geometry, and bulk tetrahydrofuran hydrate is also shown to probably have a rotator phase. A novel NMR cryoporometry protocol, which probes both melting and freezing events while avoiding the usual problem of supercooling for the freezing event, has been developed. This enables a detailed probing of the system for a given pore size and geometry and the exploration of differences between hydrate formation and dissociation processes inside pores. These process differences have an important effect on the environment, as they impact on the ability of a marine hydrate system to re-form once warmed above a critical temperature. Ab initio quantum-mechanical molecular dynamics calculations are also being employed to probe the dynamics of liquids in pores at nanometric dimensions. PMID:17466781
NASA Astrophysics Data System (ADS)
Mandl, F.
1992-07-01
The Manchester Physics Series General Editors: D. J. Sandiford; F. Mandl; A. C. Phillips Department of Physics and Astronomy, University of Manchester Properties of Matter B. H. Flowers and E. Mendoza Optics Second Edition F. G. Smith and J. H. Thomson Statistical Physics Second Edition F. Mandl Electromagnetism Second Edition I. S. Grant and W. R. Phillips Statistics R. J. Barlow Solid State Physics Second Edition J. R. Hook and H. E. Hall Quantum Mechanics F. Mandl Particle Physics Second Edition B. R. Martin and G. Shaw The Physics of Stars Second Edition A. C. Phillips Computing for Scientists R. J. Barlow and A. R. Barnett Quantum Mechanics aims to teach those parts of the subject which every physicist should know. The object is to display the inherent structure of quantum mechanics, concentrating on general principles and on methods of wide applicability without taking them to their full generality. This book will equip students to follow quantum-mechanical arguments in books and scientific papers, and to cope with simple cases. To bring the subject to life, the theory is applied to the all-important field of atomic physics. No prior knowledge of quantum mechanics is assumed. However, it would help most readers to have met some elementary wave mechanics before. Primarily written for students, it should also be of interest to experimental research workers who require a good grasp of quantum mechanics without the full formalism needed by the professional theorist. Quantum Mechanics features: A flow diagram allowing topics to be studied in different orders or omitted altogether. Optional "starred" and highlighted sections containing more advanced and specialized material for the more ambitious reader. Sets of problems at the end of each chapter to help student understanding. Hints and solutions to the problems are given at the end of the book.
Quantum Mechanical Methods for Drug Design Ting Zhou, Danzhi Huang, and Amedeo Caflisch
Caflisch, Amedeo
Quantum Mechanical Methods for Drug Design Ting Zhou, Danzhi Huang, and Amedeo Caflisch Department.zhou@bioc.uzh.ch; Caflisch@bioc.uzh.ch Phone: +41 44 635 55 21. Fax: +41 44 635 68 62 Abstract Quantum mechanical (QM, including linear scaling algorithms and hybrid quantum-mechanics/molecular-mechanics (QM/MM). Apart from
Bohmian mechanics contradicts quantum mechanics
Neumaier, Arnold
Bohmian mechanics contradicts quantum mechanics Arnold Neumaier Institut fur Mathematik, Universit and quantum mechanics predict values of opposite sign for certain time correlations. The discrepancy can no loophole for claiming that Bohmian mechanics reproduces all predictions of quantum mechanics exactly
Bender, Carl M; DeKieviet, Maarten; Klevansky, S. P.
2013-01-01
-symmetric quantum mechanics (PTQM) has become a hot area of research and investigation. Since its beginnings in 1998, there have been over 1000 published papers and more than 15 international conferences entirely devoted to this research topic. Originally, PTQM was studied at a highly mathematical level and the techniques of complex variables, asymptotics, differential equations and perturbation theory were used to understand the subtleties associated with the analytic continuation of eigenvalue problems. However, as experiments on -symmetric physical systems have been performed, a simple and beautiful physical picture has emerged, and a -symmetric system can be understood as one that has a balanced loss and gain. Furthermore, the phase transition can now be understood intuitively without resorting to sophisticated mathe- matics. Research on PTQM is following two different paths: at a fundamental level, physicists are attempting to understand the underlying mathematical structure of these theories with the long-range objective of applying the techniques of PTQM to understanding some of the outstanding problems in physics today, such as the nature of the Higgs particle, the properties of dark matter, the matterantimatter asymmetry in the universe, neutrino oscillations and the cosmological constant; at an applied level, new kinds of -synthetic materials are being developed, and the phase transition is being observed in many physical contexts, such as lasers, optical wave guides, microwave cavities, superconducting wires and electronic circuits. The purpose of this Theme Issue is to acquaint the reader with the latest developments in PTQM. The articles in this volume are written in the style of mini-reviews and address diverse areas of the emerging and exciting new area of -symmetric quantum mechanics. PMID:23509390
Alzheimer's Disease Promotion by Obesity: Induced MechanismsMolecular Links and Perspectives
Businaro, Rita; Ippoliti, Flora; Ricci, Serafino; Canitano, Nicoletta; Fuso, Andrea
2012-01-01
The incidence of AD is increasing in parallel with the increase in life expectancy. At the same time the prevalence of metabolic syndrome and obesity is reaching epidemic proportions in western populations. Stress is one of the major inducers of visceral fat and obesity development, underlying accelerated aging processes. Adipose tissue is at present considered as an active endocrine organ, producing important mediators involved in metabolism regulation as well as in inflammatory mechanisms. Insulin and leptin resistance has been related to the dysregulation of energy balance and to the induction of a chronic inflammatory status which have been recognized as important cofactors in cognitive impairment and AD initiation and progression. The aim of this paper is to disclose the correlation between the onset and progression of AD and the stress-induced changes in lifestyle, leading to overnutrition and reduced physical activity, ending with metabolic syndrome and obesity. The involved molecular mechanisms will be briefly discussed, and advisable guide lines for the prevention of AD through lifestyle modifications will be proposed. PMID:22701480
Observation of contraction and expansion in a bis(peptide)-based mechanical molecular actuator.
Schafmeister, Christian E; Belasco, Laura G; Brown, Patrick H
2008-01-01
A novel, bis(peptide) based molecular actuator (1) has been synthesized. It is demonstrated to undergo contraction and expansion controlled by the addition and removal of Cu2+; this is demonstrated by the direct observation of a change in hydrodynamic properties by using sedimentation analysis and size exclusion chromatography. The molecule undergoes a large change in sedimentation coefficient, axial ratio, and size exclusion chromatography elution time when it binds copper. The demonstration of a controlled change in the mechanical properties of 1 make it a good starting point for the development of molecular devices that will harness changes in molecular shape and size to create molecular devices such as sensors or valves. PMID:18512828
Applied quantum mechanics 1 Applied Quantum Mechanics
Levi, Anthony F. J.
on. #12;Applied quantum mechanics 3 Problem 9.4 Modify the computer program used in Exercise 9Applied quantum mechanics 1 Applied Quantum Mechanics Chapter 9 problems LAST NAME FIRST NAME #12) such that the chemical potential EFŤ , where EF is the Fermi energy, then fk may be approximated by a Maxwell-Boltzmann
Introduction: quantum resonances Classical and quantum mechanics
Ramond, Thierry
: quantum resonances Classical and quantum mechanics Microlocal analysis Resonances associated;..... . .... . .... . ..... . .... . .... . .... . ..... . .... . .... . .... . ..... . .... . .... . .... . ..... . .... . ..... . .... . .... . Introduction: quantum resonances Classical and quantum mechanics Microlocal analysis Resonances associated with homoclinic orbits Outline Introduction: quantum resonances Classical and quantum mechanics Microlocal
A. L. Stewart; G. Scolarici; L. Solombrino
1963-01-01
We characterize the quasianti-Hermitian quaternionic operators in QQM by means of their spectra; moreover, we state a necessary and sufficient condition for a set of quasianti-Hermitian quaternionic operators to be anti-Hermitian with respect to a uniquely defined positive scalar product in a infinite dimensional (right) quaternionic Hilbert space. According to such results we obtain two alternative descriptions of a quantum
Quantum Mechanics + Open Systems
Steinhoff, Heinz-Jürgen
Quantum Mechanics + Open Systems = Thermodynamics ? Jochen Gemmer T¨ubingen, 09.02.2006 #12., World Scientific) #12;Fundamental Law or Emergent Description? Quantum Mechanics i t = (- 2 2m + V or Emergent Description? Quantum Mechanics i t = (- 2 2m + V ) "Heisenberg Cut" Classical Mechanics: m d2
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.
Introduction to Quantum Mechanics
Eduardo J. S. Villaseńor
2008-04-23
The purpose of this contribution is to give a very brief introduction to Quantum Mechanics for an audience of mathematicians. I will follow Segal's approach to Quantum Mechanics paying special attention to algebraic issues. The usual representation of Quantum Mechanics on Hilbert spaces is also discussed.
Galois Field Quantum Mechanics
Lay Nam Chang; Zachary Lewis; Djordje Minic; Tatsu Takeuchi
2013-01-06
We construct a discrete quantum mechanics using a vector space over the Galois field GF(q). We find that the correlations in our model do not violate the Clauser-Horne-Shimony-Holt (CHSH) version of Bell's inequality, despite the fact that the predictions of this discrete quantum mechanics cannot be reproduced with any hidden variable theory.
Chapin, Kimberly R.
1997-01-01
The role of time in quantum mechanics has been and is still very controversial. The purpose of this paper was to explore the historical interpretation of time in quantum mechanics, to determine the current status of this problem-L and to investigate...
Geometrization of Quantum Mechanics
J. F. Carinena; J. Clemente-Gallardo; G. Marmo
2007-03-23
We show that it is possible to represent various descriptions of Quantum Mechanics in geometrical terms. In particular we start with the space of observables and use the momentum map associated with the unitary group to provide an unified geometrical description for the different pictures of Quantum Mechanics. This construction provides an alternative to the usual GNS construction for pure states.
Noncommutative quantum mechanics
J. Gamboa; M. Loewe; J. C. Rojas
2001-01-01
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 theta, 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
Tadashi Okazaki
2014-11-03
We consider the multiple M2-branes wrapped on a compact Riemann surface and study the arising quantum mechanics by taking the limit where the size of the Riemann surface goes to zero. The IR quantum mechanical models resulting from the BLG-model and the ABJM-model compactified on a torus are N = 16 and N = 12 superconformal gauged quantum mechanics. After integrating out the auxiliary gauge fields we find OSp(16|2) and SU(1,1|6) quantum mechanics from the reduced systems. The curved Riemann surface is taken as a holomorphic curve in a Calabi-Yau space to preserve supersymmetry and we present a prescription of the topological twisting. We find the N = 8 superconformal gauged quantum mechanics that may describe the motion of two wrapped M2-branes in a K3 surface.
Covariant quantum mechanics and quantum symmetries
JanyÂ?ka, Josef
Covariant quantum mechanics and quantum symmetries Josef JanyĹ¸ska 1 , Marco Modugno 2 , Dirk Saller: quantum mechanics, classical mechanics, general relativity, infinitesimal symmetries. 2000 MSC: 81P99, 81Q Introduction 2 2 Covariant quantum mechanics 5 2.1 Classical background
Quantum Chaos and Statistical Mechanics
Mark Srednicki
1994-06-14
We briefly review the well known connection between classical chaos and classical statistical mechanics, and the recently discovered connection between quantum chaos and quantum statistical mechanics.
Kapustin, Anton [California Institute of Technology, Pasadena, California 91125 (United States)] [California Institute of Technology, Pasadena, California 91125 (United States)
2013-06-15
We formulate physically motivated axioms for a physical theory which for systems with a finite number of degrees of freedom uniquely lead to quantum mechanics as the only nontrivial consistent theory. Complex numbers and the existence of the Planck constant common to all systems arise naturally in this approach. The axioms are divided into two groups covering kinematics and basic measurement theory, respectively. We show that even if the second group of axioms is dropped, there are no deformations of quantum mechanics which preserve the kinematic axioms. Thus, any theory going beyond quantum mechanics must represent a radical departure from the usual a priori assumptions about the laws of nature.
Relativity and Quantum Mechanics
Braendas, Erkki J. [Department of Quantum Chemistry, Uppsala University, Box 518 S-751 20 Uppsala (Sweden)
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.
Quantum Mechanics Without Observers
W. H. Sulis
2013-03-03
The measurement problem and the role of observers have plagued quantum mechanics since its conception. Attempts to resolve these have introduced anthropomorphic or non-realist notions into physics. A shift of perspective based upon process theory and utilizing methods from combinatorial games, interpolation theory and complex systems theory results in a novel realist version of quantum mechanics incorporating quasi-local, nondeterministic hidden variables that are compatible with the no-hidden variable theorems and relativistic invariance, and reproduce the standard results of quantum mechanics to a high degree of accuracy without invoking observers.
Quantum Mechanics Without Wavefunctions
Jeremy Schiff; Bill Poirier
2012-01-11
We present a self-contained formulation of spin-free nonrelativistic 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.
Physicalism versus quantum mechanics
Stapp, Henry P; Theoretical Physics Group; Physics Division
2009-01-01
efficacious brain activity that possesses its causal power.power to causally effect the course of events in his or her quantum mechanically described brain, andbrain activity that causes its effects: If anything is to exercize causal power
Supersymmetry in quantum mechanics
Avinash Khare
1997-01-01
In the past ten years, the ideas of supersymmetry have been profitably applied to many nonrelativistic quantum mechanical\\u000a problems. In particular, there is now a much deeper understanding of why certain potentials are analytically solvable. In\\u000a this lecture I review the theoretical formulation of supersymmetric quantum mechanics and discuss many of its applications.\\u000a I show that the well-known exactly solvable
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)
Quantum mechanical Carnot engine
C. M. Bender; D. C. Brody; B. K. Meister
2000-07-03
A cyclic thermodynamic heat engine runs most efficiently if it is reversible. Carnot constructed such a reversible heat engine by combining adiabatic and isothermal processes for a system containing an ideal gas. Here, we present an example of a cyclic engine based on a single quantum-mechanical particle confined to a potential well. The efficiency of this engine is shown to equal the Carnot efficiency because quantum dynamics is reversible. The quantum heat engine has a cycle consisting of adiabatic and isothermal quantum processes that are close analogues of the corresponding classical processes.
QUANTUM MECHANICS II Physics 342
Rosner, Jonathan L.
QUANTUM MECHANICS II Physics 342 KPTC 103 9:00 10:20 a.m. 1 Tues., Thurs. Winter Quarter 2011 quantum mechanics at the graduate level. The text for Quantum Mechanics II will be J. J. Sakurai and Jim Napolitano, Modern Quantum Mechanics, Second Edition (Addison-Wesley, San Francisco, 2011). For supplemental
Supersymmetry in quantum mechanics
NASA Astrophysics Data System (ADS)
Khare, Avinash
2004-12-01
An elementary introduction is given to the subject of supersymmetry in quantum mechanics which can be understood and appreciated by any one who has taken a first course in quantum mechanics. We demonstrate with explicit examples that given a solvable problem in quantum mechanics with n bound states, one can construct n new exactly solvable Hamiltonians having n - 1, n - 2, , 0 bound states. The relationship between the eigenvalues, eigenfunctions and scattering matrix of the supersymmetric partner potentials is derived and a class of reflectionless potentials are explicitly constructed. We extend the operator method of solving the one-dimensional harmonic oscillator problem to a class of potentials called shape-invariant potentials. It is worth emphasizing that this class includes almost all the solvable problems that are found in the standard text books on quantum mechanics. Further, we show that given any potential with at least one bound state, one can very easily construct one continuous parameter family of potentials having same eigenvalues and s-matrix. The supersymmetry inspired WKB approximation (SWKB) is also discussed and it is shown that unlike the usual WKB, the lowest order SWKB approximation is exact for the shape-invariant potentials and further, this approximation is not only exact for large quantum numbers but by construction, it is also exact for the ground state. Finally, we also construct new exactly solvable periodic potentials by using the machinery of supersymmetric quantum mechanics.
Effectively calculable quantum mechanics
Arkady Bolotin
2015-08-16
According to mathematical constructivism, a mathematical object can exist only if there is a way to compute (or "construct") it; so, what is non-computable is non-constructive. In the example of the quantum model, whose Fock states are associated with Fibonacci numbers, this paper shows that the mathematical formalism of quantum mechanics is non-constructive since it permits an undecidable (or effectively impossible) subset of Hilbert space. On the other hand, as it is argued in the paper, if one believes that testability of predictions is the most fundamental property of any physical theory, one need to accept that quantum mechanics must be an effectively calculable (and thus mathematically constructive) theory. With that, a way to reformulate quantum mechanics constructively, while keeping its mathematical foundation unchanged, leads to hypercomputation. In contrast, the proposed in the paper superselection rule, which acts by effectively forbidding a coherent superposition of quantum states corresponding to potential and actual infinity, can introduce computable constructivism in a quantum mechanical theory with no need for hypercomputation.
NASA Astrophysics Data System (ADS)
Muńoz Losa, Aurora; Martín, M. Elena; Galván, Ignacio Fdez.; Aguilar, Manuel A.
2007-07-01
An extended version of the ASEP/MD method oriented to the study of the solvent effects on the structural and energetic properties of minimal energy crossing points between different potential energy surfaces is presented. The method, based on an extension of Bearpark's proposal to the case of solvated molecules, permits to locate conical intersections and intersystem crossings both in equilibrium and non-equilibrium solvent conditions. As an application we studied the s- trans-acrolein 1(n ? ??) singlet-singlet conical intersection in aqueous solution. The ground and excited state surfaces of the solute molecule are described at CASSCF level while the solvent structure is obtained from molecular dynamics simulations.
NSDL National Science Digital Library
Thaller, Bernd
Visual Quantum Mechanics provides illustrations of quantum mechanics using computer-generated animations. Visualizations provide learning experiences for beginners and offer new insights to the advanced student or researcher. This project includes the development of multimedia software for teaching and scientific software for the solution of the Shrodinger equation and the visualization of these solutions in two and three dimensions. The materials presented here are related to two texts by the author. A German translation is also available. Quicktime is needed to view these movies.
W. Chagas-Filho
2009-05-11
We point out a possible complementation of the basic equations of quantum mechanics in the presence of gravity. This complementation is suggested by the well-known fact that quantum mechanics can be equivalently formulated in the position or in the momentum representation. As a way to support this complementation, starting from the action that describes conformal gravity in the world-line formalism, we show that there are duality transformations that relate the dynamics in the presence of position dependent vector and tensor fields to the dynamics in the presence of momentum dependent vector and tensor fields.
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 ?, 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 ? the model can be solved by using perturbation theory.
Argyris Nicolaidis
2012-11-09
We suggest that the inner syntax of Quantum Mechanics is relational logic, a form of logic developed by C. S. Peirce during the years 1870 - 1880. The Peircean logic has the structure of category theory, with relation serving as an arrow (or morphism). At the core of the relational logical system is the law of composition of relations. This law leads to the fundamental quantum rule of probability as the square of an amplitude. Our study of a simple discrete model, extended to the continuum, indicates that a finite number of degrees of freedom can live in phase space. This "granularity" of phase space is determined by Planck's constant h. We indicate also the broader philosophical ramifications of a relational quantum mechanics.
Quantum Mechanics in Phase Space
Ali Mohammad Nassimi
2008-06-11
The basics of the Wigner formulation of Quantum-Mechanics and few related interpretational issues are presented in a simple language. This formulation has extensive applications in Quantum Optics and in Mixed Quantum-Classical formulations.
QUICK QUANTUM MECHANICS ---Introduction ---
Jackson, Andrew D.
to their students. Thus, it was natural that the historical evolution of quantum mechanics relied on some aspects sin 2 ` â?? OE 2 ] \\Gamma V (r) : (2) The time evolution of the system is given once we determine, replace it by q(t) + ffif (t) where ffif (t) is completely arbitrary except for the facts
Galois Field Quantum Mechanics
NASA Astrophysics Data System (ADS)
Chang, Lay Nam; Lewis, Zachary; Minic, Djordje; Takeuchi, Tatsu
2013-04-01
We construct a discrete quantum mechanics (QM) using a vector space over the Galois field GF(q). We find that the correlations in our model do not violate the Clauser-Horne-Shimony-Holt (CHSH) version of Bell's inequality, despite the fact that the predictions of this discrete QM cannot be reproduced with any hidden variable theory.
Supersymmetry and quantum mechanics
Fred Cooper; Avinash Khare; Uday Sukhatme
1995-01-01
In the past ten years, the ideas of supersymmetry have been profitably applied to many nonrelativistic quantum mechanical problems. In particular, there is now a much deeper understanding of why certain potentials are analytically solvable and an array of powerful new approximation methods for handling potentials which are not exactly solvable. In this report, we review the theoretical formulation of
Quantum Mechanics and Gravitation
A. Westphal
2003-04-08
In summer 1999 an experiment at ILL, Grenoble was conducted. So-called ultra-cold neutrons (UCN) were trapped in the vertical direction between the Fermi-potential of a smooth mirror below and the gravitational potential of the earth above [Ne00, Ru00]. If quantum mechanics turns out to be a sufficiently correct description of the phenomena in the regime of classical, weak gravitation, one should observe the forming of quantized bound states in the vertical direction above a mirror. Already in a simplified view, the data of the experiment provides strong evidence for the existence of such gravitationally bound quantized states. A successful quantum-mechanical description would then provide a convincing argument, that the socalled first quantization can be used for gravitation as an interaction potential, as this is widely expected. Furthermore, looking at the characteristic length scales of about 10 mikron of such bound states formed by UCN, one sees, that a complete quantum mechanical description of this experiment additionally would enable one to check for possible modifications of Newtonian gravitation on distance scales being one order of magnitude below currently available tests [Ad00]. The work presented here deals mainly with the development of a quantum mechanical description of the experiment.
Quantum mechanical irreversibility
NASA Astrophysics Data System (ADS)
Bohm, A.; Maxson, S.; Loewe, Mark; Gadella, M.
1997-02-01
Microphysical irreversibility is distinguished from the extrinsic irreversibility of open systems. The rigged Hilbert space (RHS) formulation of quantum mechanics is justified based on the foundations of quantum mechanics. Unlike the Hilbert space formulation of quantum mechanics, the rigged Hilbert space formulation of quantum mechanics allows for the description of decay and other irreversible processes because it allows for a preferred direction of time for time evolution generated by a semi-bounded, essentially self-adjoint Hamiltonian. This quantum mechanical arrow of time is obtained and applied to a resonance scattering experiment. Within the cintext of a resonance scattering experiment, it is shown how the dichotomy of state and observable leads to a pair of RHSs, one for states and one for observables. Using resonance scattering, it is shown how the Gamow vectors describing decaying states with complex energy eigenvalues ( ER - i?/2) emerge from the first-order resonance poles of the S-matrix. Then, these considerations are extended to S-matrix poles order N and it shown that this leads to Gamow vectors of higher order k = 0, 1, , N - 1 which are also Jordan vectors of degree k + 1 = 1, 2, , N. The matrix elements of the self-adjoint Hamiltonian between these vectors from a Jordan block of degree N. The two semigroups of time evolution generated by the Hamiltonian are obtained for Gamow vectors of any order. It is shown how the irreversible time evolution of Gamow vectors enables the derivation of an exact Golden Rule for the calculation of decay probabilities, from which the standard (approximate) Golden Rule is obtained as the Born approximation in the limit ?R ? ER.
Physicalism versus quantum mechanics
Henry P. Stapp
2008-03-11
In the context of theories of the connection between mind and brain, physicalism is the demand that all is basically purely physical. But the concept of "physical" embodied in this demand is characterized essentially by the properties of the physical that hold in classical physical theories. Certain of these properties contradict the character of the physical in quantum mechanics, which provides a better, more comprehensive, and more fundamental account of phenomena. It is argued that the difficulties that have plaged physicalists for half a century, and that continue to do so, dissolve when the classical idea of the physical is replaced by its quantum successor. The argument is concretized in a way that makes it accessible to non-physicists by exploiting the recent evidence connecting our conscious experiences to macroscopic measurable synchronous oscillations occurring in well-separated parts of the brain. A specific new model of the mind-brain connection that is fundamentally quantum mechanical but that ties conscious experiences to these macroscopic synchronous oscillations is used to illustrate the essential disparities between the classical and quantum notions of the physical, and in particular to demonstrate the failure in the quantum world of the principle of the causal closure of the physical, a failure that goes beyond what is entailed by the randomness in the outcomes of observations, and that accommodates the efficacy in the brain of conscious intent.
On Randomness in Quantum Mechanics
Alberto C. de la Torre
2007-07-19
The quantum mechanical probability densities are compared with the probability densities treated by the theory of random variables. The relevance of their difference for the interpretation of quantum mechanics is commented.
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.
TRANSIENT QUANTUM MECHANICAL PROCESSES
L. COLLINS; J. KRESS; R. WALKER
1999-07-01
Our principal objective has centered on the development of sophisticated computational techniques to solve the time-dependent Schroedinger equation that governs the evolution of quantum mechanical systems. We have perfected two complementary methods, discrete variable representation and real space product formula, that show great promise in solving these complicated temporal problems. We have applied these methods to the interaction of laser light with molecules with the intent of not only investigating the basic mechanisms but also devising schemes for actually controlling the outcome of microscopic processes. Lasers now exist that produce pulses of such short duration as to probe a molecular process many times within its characteristic period--allowing the actual observation of an evolving quantum mechanical system. We have studied the potassium dimer as an example and found agreement with experimental changes in the intermediate state populations as a function of laser frequency--a simple control prescription. We have also employed elaborate quantum chemistry programs to improve the accuracy of basic input such as bound-bound and bound-free coupling moments. These techniques have far-ranging applicability; for example, to trapped quantum systems at very low temperatures such as Bose-Einstein condensates.
Glenn Eric Johnson
2014-12-21
The quantum field theories (QFT) constructed in [1,2] include phenomenology of interest. The constructions approximate: scattering by $1/r$ and Yukawa potentials in non-relativistic approximations; and the first contributing order of the Feynman series for Compton scattering. To have a semi-norm, photon states are constrained to transverse polarizations and for Compton scattering, the constructed cross section deviates at large momentum exchanges from the cross section prediction of the Feynman rules. Discussion includes the incompatibility of canonical quantization with the constructed interacting fields, and the role of interpretations of quantum mechanics in realizing QFT.
Tetsuya Sakata; Yukio Kawashima; Haruyuki Nakano
2011-01-01
The solvent effect on the absorption spectra of coumarin 120 (C120) in water was studied utilizing the combined quantum mechanical\\/molecular mechanical (QM\\/MM) method. In molecular dynamics (MD) simulation, a new sampling scheme was introduced to provide enough samples for both solute and solvent molecules to obtain the average physical properties of the molecules in solution. We sampled the structure of
Andrzejewski, K
2015-01-01
The quantum mechanics of one degree of freedom exhibiting the exact conformal SL(2,R) symmetry is presented. The starting point is the classification of the unitary irreducible representations of the SL(2,R) group (or, to some extent, its universal covering). The coordinate representation is defined as the basis diagonalizing the special conformal generator K. It is indicated how the resulting theory emerges from the canonical/geometric quantization of the Hamiltonian dynamics on the relevant coadjoint orbits.
K. Andrzejewski
2015-06-18
The quantum mechanics of one degree of freedom exhibiting the exact conformal SL(2,R) symmetry is presented. The starting point is the classification of the unitary irreducible representations of the SL(2,R) group (or, to some extent, its universal covering). The coordinate representation is defined as the basis diagonalizing the special conformal generator K. It is indicated how the resulting theory emerges from the canonical/geometric quantization of the Hamiltonian dynamics on the relevant coadjoint orbits.
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.
Three Pictures of Quantum Mechanics
Olszewski Jr., Edward A.
Relation #12;Quantum Statistics Âˇ The probability of an observation is found by computing matrix elementsThree Pictures of Quantum Mechanics Thomas R. Shafer April 17, 2009 #12;Outline of the Talk Âˇ Brief review of (or introduction to) quantum mechanics. Âˇ 3 different viewpoints on calculation. Âˇ SchrĂśdinger
Gravitomagnetism in quantum mechanics
Adler, Ronald J.; Chen Pisin
2010-07-15
We give a systematic treatment of the quantum mechanics of a spin zero particle in a combined electromagnetic field and a weak gravitational field that is produced by a slow moving matter source. The analysis is based on the Klein-Gordon equation expressed in generally covariant form and coupled minimally to the electromagnetic field. The Klein-Gordon equation is recast into Schroedinger equation form, which we then analyze in the nonrelativistic limit. We include a discussion of some rather general observable physical effects implied by the Schroedinger equation form, concentrating on gravitomagnetism. Of particular interest is the interaction of the orbital angular momentum of the particle with the gravitomagnetic field.
Gravitomagnetism in Quantum Mechanics
Ronald J. Adler; Pisin Chen
2010-05-19
We give a systematic treatment of the quantum mechanics of a spin zero particle in a combined electromagnetic field and a weak gravitational field, which is produced by a slow moving matter source. The analysis is based on the Klein-Gordon equation expressed in generally covariant form and coupled minimally to the electromagnetic field. The Klein-Gordon equation is recast into Schroedinger equation form (SEF), which we then analyze in the non-relativistic limit. We include a discussion of some rather general observable physical effects implied by the SEF, concentrating on gravitomagnetism. Of particular interest is the interaction of the orbital angular momentum of the particle with the gravitomagnetic field.
Supersymmetric Quantum Mechanics
David, J.; Fernandez, C.
2010-10-11
Supersymmetric quantum mechanics (SUSY QM) is a powerful tool for generating new potentials with known spectra departing from an initial solvable one. In these lecture notes we will present some general formulae concerning SUSY QM of first second order for one-dimensional arbitrary systems, we will illustrate the method through the trigonometric Poeschl-Teller potentials. Some intrinsically related subjects, as the algebraic structure inherited by the new Hamiltonians and the corresponding coherent states will be analyzed. The technique will be as well implemented for periodic potentials, for which the corresponding spectrum is composed of allowed bands separated by energy gaps.
Principles of Quantum Mechanics
NASA Astrophysics Data System (ADS)
Landé, Alfred
2013-10-01
Preface; Introduction: 1. Observation and interpretation; 2. Difficulties of the classical theories; 3. The purpose of quantum theory; Part I. Elementary Theory of Observation (Principle of Complementarity): 4. Refraction in inhomogeneous media (force fields); 5. Scattering of charged rays; 6. Refraction and reflection at a plane; 7. Absolute values of momentum and wave length; 8. Double ray of matter diffracting light waves; 9. Double ray of matter diffracting photons; 10. Microscopic observation of ? (x) and ? (p); 11. Complementarity; 12. Mathematical relation between ? (x) and ? (p) for free particles; 13. General relation between ? (q) and ? (p); 14. Crystals; 15. Transition density and transition probability; 16. Resultant values of physical functions; matrix elements; 17. Pulsating density; 18. General relation between ? (t) and ? (?); 19. Transition density; matrix elements; Part II. The Principle of Uncertainty: 20. Optical observation of density in matter packets; 21. Distribution of momenta in matter packets; 22. Mathematical relation between ? and ?; 23. Causality; 24. Uncertainty; 25. Uncertainty due to optical observation; 26. Dissipation of matter packets; rays in Wilson Chamber; 27. Density maximum in time; 28. Uncertainty of energy and time; 29. Compton effect; 30. Bothe-Geiger and Compton-Simon experiments; 31. Doppler effect; Raman effect; 32. Elementary bundles of rays; 33. Jeans' number of degrees of freedom; 34. Uncertainty of electromagnetic field components; Part III. The Principle of Interference and Schrödinger's equation: 35. Physical functions; 36. Interference of probabilities for p and q; 37. General interference of probabilities; 38. Differential equations for ?p (q) and Xq (p); 39. Differential equation for ?? (q); 40. The general probability amplitude ??' (Q); 41. Point transformations; 42. General theorem of interference; 43. Conjugate variables; 44. Schrödinger's equation for conservative systems; 45. Schrödinger's equation for non-conservative systems; 46. Pertubation theory; 47. Orthogonality, normalization and Hermitian conjugacy; 48. General matrix elements; Part IV. The Principle of Correspondence: 49. Contact transformations in classical mechanics; 50. Point transformations; 51. Contact transformations in quantum mechanics; 52. Constants of motion and angular co-ordinates; 53. Periodic orbits; 54. De Broglie and Schrödinger function; correspondence to classical mechanics; 55. Packets of probability; 56. Correspondence to hydrodynamics; 57. Motion and scattering of wave packets; 58. Formal correspondence between classical and quantum mechanics; Part V. Mathematical Appendix: Principle of Invariance: 59. The general theorem of transformation; 60. Operator calculus; 61. Exchange relations; three criteria for conjugacy; 62. First method of canonical transformation; 63. Second method of canonical transformation; 64. Proof of the transformation theorem; 65. Invariance of the matrix elements against unitary transformations; 66. Matrix mechanics; Index of literature; Index of names and subjects.
Gaussian effective potential: Quantum mechanics
NASA Astrophysics Data System (ADS)
Stevenson, P. M.
1984-10-01
We advertise the virtues of the Gaussian effective potential (GEP) as a guide to the behavior of quantum field theories. Much superior to the usual one-loop effective potential, the GEP is a natural extension of intuitive notions familiar from quantum mechanics. A variety of quantum-mechanical examples are studied here, with an eye to field-theoretic analogies. Quantum restoration of symmetry, dynamical mass generation, and "quantum-mechanical resuscitation" are among the phenomena discussed. We suggest how the GEP could become the basis of a systematic approximation procedure. A companion paper will deal with scalar field theory.
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.
Diffusion-Schrödinger Quantum Mechanics
NASA Astrophysics Data System (ADS)
Lasukov, V. V.; Lasukova, T. V.; Lasukova, O. V.; Novoselov, V. V.
2014-08-01
A quantum solution of a nonlinear differential equation of diffusion type with a potential term has been found. Diffusion-Schrödinger quantum mechanics can find wide application in quantum biology, biological electronics, synthetic biology, nanomedicine, the quantum theory of consciousness, cosmology, and other fields of science and technology. One consequence of the macroscopic nature of diffusion-Schrödinger quantum mechanics is the possibility of generation of hard photons. The dust plasma in the Universe can generate cosmic rays with ultra-relativistic energies in a galactic magnetic field via a diffusion mechanism.
Gamification of Quantum Mechanics Teaching
Ole Eggers Bjćlde; Mads Kock Pedersen; Jacob Sherson
2015-06-26
In this small scale study we demonstrate how a gamified teaching setup can be used effectively to support student learning in a quantum mechanics course. The quantum mechanics games were research games, which were played during lectures and the learning was measured with a pretest/posttest method with promising results. The study works as a pilot study to guide the planning of quantum mechanics courses in the future at Aarhus University in Denmark.
Gamification of Quantum Mechanics Teaching
Bjćlde, Ole Eggers; Sherson, Jacob
2015-01-01
In this small scale study we demonstrate how a gamified teaching setup can be used effectively to support student learning in a quantum mechanics course. The quantum mechanics games were research games, which were played during lectures and the learning was measured with a pretest/posttest method with promising results. The study works as a pilot study to guide the planning of quantum mechanics courses in the future at Aarhus University in Denmark.
Renormalisation in Quantum Mechanics, Quantum Instantons and Quantum Chaos
H. Jirari; H. Kröger; X. Q. Luo; K. J. M. Moriarty
2001-02-05
We suggest how to construct non-perturbatively a renormalized action in quantum mechanics. We discuss similarties and differences with the standard effective action. We propose that the new quantum action is suitable to define and compute quantum instantons and quantum chaos.
From Quantum Mechanics to Thermodynamics?
Steinhoff, Heinz-Jürgen
From Quantum Mechanics to Thermodynamics? Dresden, 22.11.2004 Jochen Gemmer Universit¨at Osnabr to thermodynamical behavior ˇ Quantum approach to thermodynamical behavior ˇ The route to equilibrium ˇ Summary of thermodynamical behavior entirely on the basis of Hamilton models and Schr¨odinger-type quantum dynamics. ˇ define
Bohmian Mechanics and Quantum Information
Goldstein, Sheldon
that quantum theory is about informa- tion, and that quantum theory is best understood as arising from prin theory can be understood from a Bohmian perspective. I would like to explore the hypothesis that the ideaBohmian Mechanics and Quantum Information Sheldon Goldstein Departments of Mathematics, Physics
Quantum chaos in elementary quantum mechanics
Yu. Dabaghian
2004-07-30
We introduce an analytical solution to the one of the most familiar problems from the elementary quantum mechanics textbooks. The following discussion provides simple illustrations to a number of general concepts of quantum chaology, along with some recent developments in the field and a historical perspective on the subject.
Klein's programme and quantum mechanics
NASA Astrophysics Data System (ADS)
Clemente-Gallardo, Jesús; Marmo, Giuseppe
2015-04-01
We review the geometrical formulation of quantum mechanics to identify, according to Klein's programme, the corresponding group of transformations. For closed systems, it is the unitary group. For open quantum systems, the semigroup of Kraus maps contains, as a maximal subgroup, the general linear group. The same group emerges as the exponentiation of the C*-algebra associated with the quantum system, when thought of as a Lie algebra. Thus, open quantum systems seem to identify the general linear group as associated with quantum mechanics and moreover suggest to extend the Klein programme also to groupoids. The usual unitary group emerges as a maximal compact subgroup of the general linear group.
Quantum mechanics of leptogenesis
NASA Astrophysics Data System (ADS)
Mendizabal, S.
2011-04-01
Thermal leptogenesis is an attractive mechanism that explains in a simple way the matter-antimatter asymmetry of the universe. It is usually studied via the Boltzmann equations, which describes the time evolution of particle densities or distribution functions in a thermal bath. The Boltzmann equations are classical equations and suffer from basic conceptual problems and they lack to include many quantum phenomena. We show how to address leptogenesis systematically in a purely quantum way, by describing non-equilibrium excitations of a Majorana particle in the Kadanoff-Baym equations with significant emphasis on the initial and boundary conditions of the solutions. We apply our results to thermal leptogenesis, computing analytically the asymmetry generated, comparing it with the semiclassical Boltzmann approach. The non-locality of the Kadanoff-Baym equations shows how off-shell effects can have a huge impact on the generated asymmetry. The insertion of standard model decay widths to the particles excitations of the bath is also discussed. We explain how with a trivial insertion of these widths we regain locality on the processes.
Kindergarten Quantum Mechanics
Bob Coecke
2005-10-04
These lecture notes survey some joint work with Samson Abramsky as it was presented by me at several conferences in the summer of 2005. It concerns `doing quantum mechanics using only pictures of lines, squares, triangles and diamonds'. This picture calculus can be seen as a very substantial extension of Dirac's notation, and has a purely algebraic counterpart in terms of so-called Strongly Compact Closed Categories (introduced by Abramsky and I in quant-ph/0402130 and [4]) which subsumes my Logic of Entanglement quant-ph/0402014. For a survey on the `what', the `why' and the `hows' I refer to a previous set of lecture notes quant-ph/0506132. In a last section we provide some pointers to the body of technical literature on the subject.
NASA Astrophysics Data System (ADS)
Li, Hui
2009-11-01
Linear response and variational treatment are formulated for Hartree-Fock (HF) and Kohn-Sham density functional theory (DFT) methods and combined discrete-continuum solvation models that incorporate self-consistently induced dipoles and charges. Due to the variational treatment, analytic nuclear gradients can be evaluated efficiently for these discrete and continuum solvation models. The forces and torques on the induced point dipoles and point charges can be evaluated using simple electrostatic formulas as for permanent point dipoles and point charges, in accordance with the electrostatic nature of these methods. Implementation and tests using the effective fragment potential (EFP, a polarizable force field) method and the conductorlike polarizable continuum model (CPCM) show that the nuclear gradients are as accurate as those in the gas phase HF and DFT methods. Using B3LYP/EFP/CPCM and time-dependent-B3LYP/EFP/CPCM methods, acetone S0?S1 excitation in aqueous solution is studied. The results are close to those from full B3LYP/CPCM calculations.
Gherman, Benjamin F.
importance to understanding bacterial antibiotic resistance. In this work, accurate, large-scale mixed ab. This is found to be in large part accomplished by the ability of P99 to covalently bind the ligand without concurrent elimination of hydrogen bonds to Tyr150, which proves not to be the case with Tyr159 in R61
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.
Modern Approach to Quantum Mechanics
NASA Astrophysics Data System (ADS)
Townsend, John S.
Inspired by Richard Feynman and J.J. Sakurai, A Modern Approach to Quantum Mechanics lets professors expose their undergraduates to the excitement and insight of Feynman's approach to quantum mechanics while simultaneously giving them a textbook that is well-ordered, logical, and pedagogically sound. This book covers all the topics that are typically presented in a standard upper-level course in quantum mechanics, but its teaching approach is new: Rather than organizing his book according to the historical development of the field and jumping into a mathematical discussion of wave mechanics, Townsend begins his book with the quantum mechanics of spin. Thus, the first five chapters of the book succeed in laying out the fundamentals of quantum mechanics with little or no wave mechanics, so the physics is not obscured by mathematics. Starting with spin systems gives students something new and interesting while providing elegant but straightforward examples of the essential structure of quantum mechanics. When wave mechanics is introduced later, students perceive it correctly as only one aspect of quantum mechanics and not the core of the subject. Praised for its pedagogical brilliance, clear writing, and careful explanations, this book is destined to become a landmark text.
Quantum mechanics of cluster melting
Beck, T.L.; Doll, J.D.; Freeman, D.L.
1989-05-15
We present here prototype studies of the effects of quantum mechanics on the melting of clusters. Using equilibrium path integral methods, we examine the melting transition for small rare gas clusters. Argon and neon clusters are considered. We find the quantum-mechanical effects on the melting and coexistence properties of small neon clusters to be appreciable.
Invariance in adelic quantum mechanics
Branko Dragovich
2006-12-07
Adelic quantum mechanics is form invariant under an interchange of real and p-adic number fields as well as rings of p-adic integers. We also show that in adelic quantum mechanics Feynman's path integrals for quadratic actions with rational coefficients are invariant under changes of their entries within nonzero rational numbers.
QUANTUM MECHANICS WITHOUT STATISTICAL POSTULATES
G. GEIGER; ET AL
2000-11-01
The Bohmian formulation of quantum mechanics describes the measurement process in an intuitive way without a reduction postulate. Due to the chaotic motion of the hidden classical particle all statistical features of quantum mechanics during a sequence of repeated measurements can be derived in the framework of a deterministic single system theory.
Classical and Quantum Mechanical Waves
NSDL National Science Digital Library
Riley, Lewis
This web site consists of lecture notes in classical and quantum mechanical waves. The notes include the basics of classical waves including connections to mechanical oscillators, wave packets, and acoustic and electromagnetic waves. The final section outlines the key concepts of the quantum mechanical wave equation including probability and current, free and bound states, time dependent perturbation theory, and radiation. Visual Python and Maple animations are included for download.
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.
Geometric formulation of quantum mechanics
Hoshang Heydari
2015-03-01
Quantum mechanics is among the most important and successful mathematical model for describing our physical reality. The traditional formulation of quantum mechanics is linear and algebraic. In contrast classical mechanics is a geometrical and non-linear theory defined on a symplectic geometry. However, after invention of general relativity, we are convinced that geometry is physical and affect us in all scale. Hence the geometric formulation of quantum mechanics sought to give a unified picture of physical systems based on its underling geometrical structures, e.g., now, the states are represented by points of a symplectic manifold with a compatible Riemannian metric, the observable are real-valued functions on the manifold, and quantum evolution is governed by the symplectic flow that is generated by a Hamiltonian function. In this work we will give a compact introduction to main ideas of geometric formulation of quantum mechanics. We will provide the reader with the details of geometrical structures of both pure and mixed quantum states. We will also discuss and review some important applications of geometric quantum mechanics.
Noninertial quantum mechanical fluctuations
H. C. Rosu
2001-11-05
Zero point quantum fluctuations as seen from non-inertial reference frames are of interest for several reasons. In particular, because phenomena such as Unruh radiation (acceleration radiation) and Hawking radiation (quantum leakage from a black hole) depend intrinsically on both quantum zero-point fluctuations and some appropriate notion of an accelerating vacuum state, any experimental test of zero-point fluctuations in non-inertial frames is implicitly a test of the foundations of quantum field theory, and the Unruh and Hawking effects
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. PMID:22280737
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.
Quantum Mechanics as Quantum Information (and only a little more)
Fuchs, Christopher A.
Quantum Mechanics as Quantum Information (and only a little more) Christopher A. Fuchs Computing identify one element of quantum mechanics that I would not label a subjective term in the theory 1973 Foundations of Quantum Mechanics and Ordered Linear Spaces, Marburg, Germany 1974 Quantum
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 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.
Quantum mechanics & the big world
Jasper van Wezel
2007-01-01
Quantum Mechanics is one of the most successful\\u000aphysical theories of the last century. It explains physical\\u000aphenomena from the smallest to the largest lengthscales.\\u000aDespite this triumph, quantum mechanics is often perceived\\u000aas a mysterious theory, involving superposition states that are\\u000aalien to our everyday Big World.\\u000aThe construction of a future quantum computer relies on\\u000aour ability to
Bush, John W. M.
Some two centuries before the quantum revolution, Newton (1) suggested that corpuscles of light generate waves in an aethereal medium like skipping stones generate waves in water, with their motion then being affected by ...
Quantum Mechanics and The Big World
Wezel van Jasper
2007-01-01
Quantum Mechanics is one of the most successful physical theories of the last century. It explains physicalphenomena from the smallest to the largest lengthscales. Despite this triumph, quantum mechanics is often perceived as a mysterious theory, involving superposition states that are alien to our everyday Big World.In Quantum Mechanics and The Big World the connection between Quantum Mechanics and the
Quantum Mechanics Joachim Burgdorfer and Stefan Rotter
Rotter, Stefan
1 1 Quantum Mechanics Joachim Burgd¨orfer and Stefan Rotter 1.1 Introduction 3 1.2 Particle and Quantization 8 1.5 Angular Momentum in Quantum Mechanics 9 1.6 Formalism of Quantum Mechanics 12 1.7 Solution Quantization 33 1.9.3 Gutzwiller Trace Formula 34 1.10 Conceptual Aspects of Quantum Mechanics 35 1
QUANTUM MECHANICS AND REAL Department of Mathematics
Penrose, Oliver
QUANTUM MECHANICS AND REAL EVENTS O.Penrose Department of Mathematics Heriot-Watt University into the evolution of a quantum-mechanical system, without altering the usual laws of quantum mechanics in any way Although quantum mechanics is wonderfully successful for predicting the results of experiments done
NSDL National Science Digital Library
Galvez, Enrique
This web site, authored by Enrique Galvez and Charles Holbrow of Colgate University, outlines a project to develop undergraduate physics labs that investigate quantum interference and entanglement with photons. The labs are designed for simplicity and low cost. A description of the lab set up, background information, and an article on the project are provided.
ERIC Educational Resources Information Center
DeWitt, Bryce S.
1970-01-01
Discusses the quantum theory of measurement and von Neumann's catastrophe of infinite regression." Examines three ways of escapint the von Neumann catastrophe, and suggests that the solution to the dilemma of inteterminism is a universe in which all possible outcomes of an experiment actually occur. Bibliography. (LC)
Quantum Mechanics: Fundamentals
A Whitaker
2004-01-01
This review is of three books, all published by Springer, all on quantum theory at a level above introductory, but very different in content, style and intended audience.That of Gottfried and Yan is of exceptional interest, historical and otherwise. It is a second edition of Gottfried's well-known book published by Benjamin in 1966. This was written as a text for
QUANTUM CHAOS, CLASSICAL RANDOMNESS, AND BOHMIAN MECHANICS
Goldstein, Sheldon
QUANTUM CHAOS, CLASSICAL RANDOMNESS, AND BOHMIAN MECHANICS Detlef DË? urr* ,+ , Sheldon Goldstein of quantum theory, Bohmian mechanics, in which ``quantum chaos'' also arises solely from the dynamical law. Moreover, this occurs in a manner far simpler than in the classical case. KEY WORDS: Quantum chaos; quantum
Bohmian Mechanics and Quantum Information
Sheldon Goldstein
2009-07-14
Many recent results suggest that quantum theory is about information, and that quantum theory is best understood as arising from principles concerning information and information processing. At the same time, by far the simplest version of quantum mechanics, Bohmian mechanics, is concerned, not with information but with the behavior of an objective microscopic reality given by particles and their positions. What I would like to do here is to examine whether, and to what extent, the importance of information, observation, and the like in quantum theory can be understood from a Bohmian perspective. I would like to explore the hypothesis that the idea that information plays a special role in physics naturally emerges in a Bohmian universe.
Quantum Mechanics (QM) Measurement Package
NSDL National Science Digital Library
Belloni, Mario
This set of tutorial worksheets, based on the OSP Quantum Mechanics Simulations, help students explore the effects of position, momentum, and energy measurements on quantum state wavepackets. The probabilistic change in the wavefunction upon measurements and the time propagation of the states are illustrated. Similar worksheets are available for measurements of single and superpositions of energy eigenstates. The worksheets can be run online or downloaded as a pdf (attached).
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
Algebraic Quantum Mechanics and Pregeometry
NASA Astrophysics Data System (ADS)
Bohm, D. J.; Davies, P. G.; Hiley, B. J.
2006-01-01
We discuss the relation between the q-number approach to quantum mechanics suggested by Dirac and the notion of "pregeometry" introduced by Wheeler. By associating the q-numbers with the elements of an algebra and regarding the primitive idempotents as "generalized points", we suggest an approach that may make it possible to dispense with an a priori given space-time manifold. In this approach the algebra itself would carry the symmetries of translation, rotation, etc. Our suggestion is illustrated in a preliminary way by using a particular generalized Clifford algebra proposed originally by Weyl, which approaches the ordinary Heisenberg algebra a suitable limit. We thus obtain a certain insight into how quantum mechanics may be regarded as a purely algebraic theory, provided that we further introduce a new set of "neighbourhood operators", which remove an important kind of arbitrariness that has thus far been present in the attempt to treat quantum mechanics solely in terms of a Heisenberg algebra.
Kowalevski top in quantum mechanics
Matsuyama, A., E-mail: spamatu@ipc.shizuoka.ac.jp
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.
QUANTUM MECHANICS. Quantum squeezing of motion in a mechanical resonator.
Wollman, E E; Lei, C U; Weinstein, A J; Suh, J; Kronwald, A; Marquardt, F; Clerk, A A; Schwab, K C
2015-08-28
According to quantum mechanics, a harmonic oscillator can never be completely at rest. Even in the ground state, its position will always have fluctuations, called the zero-point motion. Although the zero-point fluctuations are unavoidable, they can be manipulated. Using microwave frequency radiation pressure, we have manipulated the thermal fluctuations of a micrometer-scale mechanical resonator to produce a stationary quadrature-squeezed state with a minimum variance of 0.80 times that of the ground state. We also performed phase-sensitive, back-action evading measurements of a thermal state squeezed to 1.09 times the zero-point level. Our results are relevant to the quantum engineering of states of matter at large length scales, the study of decoherence of large quantum systems, and for the realization of ultrasensitive sensing of force and motion. PMID:26315431
Minkowski Space and Quantum Mechanics
NASA Astrophysics Data System (ADS)
O'Hara, Paul
A paradigm shift distinguishes general relativity from classical mechanics. In general relativity the energy-momentum tensor is the effective cause of the ontological space-time curvature and vice-versa, while in classical physics, the structure of space-time is treated as an accidental cause, serving only as a backdrop against which the laws of physics unfold. This split in turn is inherited by quantum mechanics, which is usually developed by changing classical (including special relativity) Hamiltonians into quantum wave equations.
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.
NASA Astrophysics Data System (ADS)
Moin, Syed Tarique; Hofer, Thomas S.; Weiss, Alexander K. H.; Rode, Bernd M.
2013-07-01
Ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) were successfully applied to Cu(II) embedded in water to elucidate structure and to understand dynamics of ligand exchange mechanism. From the simulation studies, it was found that using an extended large quantum mechanical region including two shells of hydration is required for a better description of the dynamics of exchanging water molecules. The structural features characterized by radial distribution function, angular distribution function and other analytical parameters were consistent with experimental data. The major outcome of this study was the dynamics of exchange mechanism and reactions in the first hydration shell that could not be studied so far. The dynamical data such as mean residence time of the first shell water molecules and other relevant data from the simulations are close to the results determined experimentally. Another major characteristic of hydrated Cu(II) is the Jahn-Teller distortion which was also successfully reproduced, leading to the final conclusion that the dominating aqua complex is a 6-coordinated species. The ab initio QMCF-MD formalism proved again its capabilities of unraveling even ambiguous properties of hydrated species that are far difficult to explore by any conventional quantum mechanics/molecular mechanics (QM/MM) approach or experiment.
Self-Referential Quantum Mechanics
NASA Astrophysics Data System (ADS)
Mitchell, Mark Kenneth
1993-01-01
A nonlinear quantum mechanics based upon the nonlinear logarithmic Schrodinger equation, is developed which has the property of self-reference, that is, the nonlinear term is dependent upon the square of the wavefunction. The self-referential system is examined in terms of its mathematical properties, the definition of the wavefunction, and the nonlinear system in the feedback between equation and solution. Theta operators are introduced which make possible new operations in the quantum phase. Two interpretations are presented utilizing the nonlinear quantum system: the idealistic interpretation based upon consciousness focused upon the measurement problem, and the statistical interpretation focused upon stochastic quantum fluctuations. Experimental properties are examined, beginning with a proposed analog of the Bohm-Aharonov experiment. Interference due to difference in path length for a split electron beam is effected in a region of spacetime where electromagnetic field and the vector potential are enclosed within but screened to be zero at the paths. If the wavefunction's geometrical phase contribution along the paths is different, then there should be interference induced purely by the wave-function alone. A positive result would be due to a purely wavefunction dependent effect. The spin phase of the wavefunction is postulated to be the source of the zitterbewegung of the electron. Reduction of the wavefunction in measurement is examined for self -referential quantum systems arising from consciousness and then arising from a stochastic quantum spacetime model. These results are applied to the mind-brain as a quantum processor producing a behavioral double slit experiment (ideation experiments) and nonlocal transferred potentials in an EPR-style experiment. Looking at the universe as a whole as a quantum self-referential system, leads to a modified zitterbewegung Wheeler-DeWitt equation; and, the transition from quantum-to-classical on a cosmological scale for the measurement problem is accomplished for an expanding-only deSitter quantum spacetime.
Remarks on osmosis, quantum mechanics, and gravity
Carroll, Robert
2011-01-01
Some relations of the quantum potential to Weyl geometry are indicated with applications to the Friedmann equations for a toy quantum cosmology. Osmotic velocity and pressure are briefly discussed in terms of quantum mechanics and superfluids with connections to gravity.
Remarks on osmosis, quantum mechanics, and gravity
Robert Carroll
2011-04-03
Some relations of the quantum potential to Weyl geometry are indicated with applications to the Friedmann equations for a toy quantum cosmology. Osmotic velocity and pressure are briefly discussed in terms of quantum mechanics and superfluids with connections to gravity.
Remarks on Osmosis, Quantum Mechanics, and Gravity
NASA Astrophysics Data System (ADS)
Carroll, Robert
2012-05-01
Some relations of the quantum potential to Weyl geometry are indicated with applications to the Friedmann equations for a toy quantum cosmology. Osmotic velocity and pressure are briefly discussed in terms of quantum mechanics and superfluids with connections to gravity.
Renormalization group in quantum mechanics
Polony, J. [Laboratory of Theoretical Physics, Louis Pasteur University, 3 rue de l`Universite, 67084 Strasbourg Cedex (France)] [Laboratory of Theoretical Physics, Louis Pasteur University, 3 rue de l`Universite, 67084 Strasbourg Cedex (France); [Department of Atomic Physics, Lorand Eoelvos University, Puskin u 5-7, 1088 Budapest (Hungary)
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.
To the nonlinear quantum mechanics
Miroslav Pardy
2001-11-20
The Schroedinger equation with the nonlinear term is derived by the natural generalization of the hydrodynamical model of quantum mechanics. The nonlinear term appears to be logically necessary because it enables explanation of the classical limit of the wave function, the collaps of the wave function and solves the Schroedinger cat paradox.
What quantum computers may tell us about quantum mechanics
Monroe, Christopher
17 What quantum computers may tell us about quantum mechanics Christopher R. Monroe University computing and storage media are being miniaturized to the atomic scale, is beginning to confront quantum of Michigan, Ann Arbor Quantum mechanics occupies a unique position in the history of science. It has sur
The quantum field theory interpretation of quantum mechanics
Alberto C. de la Torre
2015-03-02
It is shown that adopting the \\emph{Quantum Field} ---extended entity in space-time build by dynamic appearance propagation and annihilation of virtual particles--- as the primary ontology the astonishing features of quantum mechanics can be rendered intuitive. This interpretation of quantum mechanics follows from the formalism of the most successful theory in physics: quantum field theory.
NASA Astrophysics Data System (ADS)
Voityuk, Alexander A.
2008-03-01
The electron hole transfer (HT) properties of DNA are substantially affected by thermal fluctuations of the ? 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 15ns MD trajectories for several DNA oligomers, we calculate the average coupling squares ?V2? 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 1ps 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, 0.07eV, 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 0.5eV 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.
Hasegawa, Jun-ya; Yanai, Kazuma; Ishimura, Kazuya
2015-01-01
Intermolecular interactions regulate the molecular properties in proteins and solutions such as solvatochromic systems. Some of the interactions have to be described at an electronic-structure level. In this study, a commutator for calculating the excitation energy is used for deriving a first-order interacting space (FOIS) to describe the environmental response to solute excitation. The FOIS wave function for a solute-in-solvent cluster is solved by second-order perturbation theory. The contributions to the excitation energy are decomposed into each interaction and for each solvent. PMID:25393373
Quantum Mechanics Of Consciousness
Rajat Kumar Pradhan
2009-07-29
A phenomenological approach using the states of spin-like observables is developed to understand the nature of consciousness and the totality of experience. The three states of consciousness are taken to form the triplet of eigenstates of a spin-one entity and are derived as the triplet resulting from the composition of two spins by treating the subject and the object as interacting two-state, spin-half systems with external and internal projections. The state of deep sleep is analysed in the light of this phenomenological approach and a novel understanding of the status of the individual consciousness in this state is obtained. The resulting fourth state i.e. the singlet state is interpreted to correspond to the superconscious state of intuitive experience and is justified by invoking the concept of the universal consciousness as the underlying source of all individual states of experience. It is proposed that the individual experiences result from the operations of four individualizing observables which project out the individual from the universal. The one-to-one correspondence between the individual and the universal states of experience is brought out and their identity in the fourth state is established by showing that all individualizing quantum numbers become zero in this state leaving no trace of any individuality.
Algorithmic Information Theoretic Issues in Quantum Mechanics
Algorithmic Information Theoretic Issues in Quantum Mechanics Gavriel Segre - PHD thesis October 20 of qubits one has to give up the Hilbert- Space Axiomatization of Quantum Mechanics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 102 III The road for quantum algorithmic randomness 104 5 The irreducibility of quantum probability
Probable Inference and Quantum Mechanics
Grandy, W. T. Jr. [Department of Physics and Astronomy, University of Wyoming, Laramie, WY 82070 (United States)
2009-12-08
In its current very successful interpretation the quantum theory is fundamentally statistical in nature. Although commonly viewed as a probability amplitude whose (complex) square is a probability, the wavefunction or state vector continues to defy consensus as to its exact meaning, primarily because it is not a physical observable. Rather than approach this problem directly, it is suggested that it is first necessary to clarify the precise role of probability theory in quantum mechanics, either as applied to, or as an intrinsic part of the quantum theory. When all is said and done the unsurprising conclusion is that quantum mechanics does not constitute a logic and probability unto itself, but adheres to the long-established rules of classical probability theory while providing a means within itself for calculating the relevant probabilities. In addition, the wavefunction is seen to be a description of the quantum state assigned by an observer based on definite information, such that the same state must be assigned by any other observer based on the same information, in much the same way that probabilities are assigned.
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
Correspondence Truth and Quantum Mechanics
Vassilios Karakostas
2015-04-07
The logic of a physical theory reflects the structure of the propositions referring to the behaviour of a physical system in the domain of the relevant theory. It is argued in relation to classical mechanics that the propositional structure of the theory allows truth-value assignment in conformity with the traditional conception of a correspondence theory of truth. Every proposition in classical mechanics is assigned a definite truth value, either 'true' or 'false', describing what is actually the case at a certain moment of time. Truth-value assignment in quantum mechanics, however, differs; it is known, by means of a variety of 'no go' theorems, that it is not possible to assign definite truth values to all propositions pertaining to a quantum system without generating a Kochen-Specker contradiction. In this respect, the Bub-Clifton 'uniqueness theorem' is utilized for arguing that truth-value definiteness is consistently restored with respect to a determinate sublattice of propositions defined by the state of the quantum system concerned and a particular observable to be measured. An account of truth of contextual correspondence is thereby provided that is appropriate to the quantum domain of discourse. The conceptual implications of the resulting account are traced down and analyzed at length. In this light, the traditional conception of correspondence truth may be viewed as a species or as a limit case of the more generic proposed scheme of contextual correspondence when the non-explicit specification of a context of discourse poses no further consequences.
NONEQUILIBRIUM QUANTUM STATISTICAL MECHANICS AND THERMODYNAMICS #
NONEQUILIBRIUM QUANTUM STATISTICAL MECHANICS AND THERMODYNAMICS # Walid K. Abou Salem + Institut f nonequilibrium quantum statistical mechanics. Basic thermodynamic notions are clarified and di#erent reversible and irreversible thermodynamic processes are studied from the point of view of quantum statistical mechanics
From Quantum Mechanics to String Theory
From Quantum Mechanics to String Theory Relativity (why it makes sense) Quantum mechanics and the Strong Force Symmetry and Unification String Theory: a different kind of unification Extra Dimensions Strings and the Strong Force Thursday, May 7, 2009 #12;Review of Quantum Mechanics In general, particles
Visualizing quantum mechanics in phase space
Heiko Bauke; Noya Ruth Itzhak
2011-01-11
We examine the visualization of quantum mechanics in phase space by means of the Wigner function and the Wigner function flow as a complementary approach to illustrating quantum mechanics in configuration space by wave functions. The Wigner function formalism resembles the mathematical language of classical mechanics of non-interacting particles. Thus, it allows a more direct comparison between classical and quantum dynamical features.
129 Lecture Notes Relativistic Quantum Mechanics
Murayama, Hitoshi
129 Lecture Notes Relativistic Quantum Mechanics 1 Need for Relativistic Quantum Mechanics the single-particle Schr¨odinger wave equation, but obtained only by going to quantum field theory. We's equation of motion in mechanics. The initial condtions to solve the Newton's equation of motion
221B Lecture Notes Relativistic Quantum Mechanics
Murayama, Hitoshi
221B Lecture Notes Relativistic Quantum Mechanics 1 Need for Relativistic Quantum Mechanics We the single-particle Schr¨odinger wave equation, but obtained only by going to quantum field theory. We's equation of motion in mechanics. The initial condtions to solve the Newton's equation of motion
221B Lecture Notes Relativistic Quantum Mechanics
Murayama, Hitoshi
221B Lecture Notes Relativistic Quantum Mechanics 1 Need for Relativistic Quantum Mechanics We the single-particle Schr¨odinger wave equation, but obtained only by going to quantum field theory. We, similarly to the Newton's equation of motion in mechanics. The initial condtions to solve the Newton
Quantum Mechanics and Representation Theory Columbia University
Woit, Peter
Quantum Mechanics and Representation Theory Peter Woit Columbia University Texas Tech, November 21 2013 Peter Woit (Columbia University) Quantum Mechanics and Representation Theory November 2013 1 / 30, 1967 Peter Woit (Columbia University) Quantum Mechanics and Representation Theory November 2013 2 / 30
Improving student understanding of quantum mechanics
NASA Astrophysics Data System (ADS)
Singh, Chandralekha
2015-04-01
Learning quantum mechanics is challenging for many students. We are investigating the difficulties that upper-level students have in learning quantum mechanics. To help improve student understanding of quantum concepts, we are developing quantum interactive learning tutorials (QuILTs) and tools for peer-instruction. Many of the QuILTs employ computer simulations to help students visualize and develop better intuition about quantum phenomena. We will discuss the common students' difficulties and research-based tools we are developing to bridge the gap between quantitative and conceptual aspects of quantum mechanics and help students develop a solid grasp of quantum concepts. Support from the National Science Foundation is gratefully acknowledged.
Paradoxical Reflection in Quantum Mechanics
Pedro L. Garrido; Sheldon Goldstein; Jani Lukkarinen; Roderich Tumulka
2011-05-03
This article concerns a phenomenon of elementary quantum mechanics that is quite counter-intuitive, very non-classical, and apparently not widely known: a quantum particle can get reflected at a downward potential step. In contrast, classical particles get reflected only at upward steps. The conditions for this effect are that the wave length is much greater than the width of the potential step and the kinetic energy of the particle is much smaller than the depth of the potential step. This phenomenon is suggested by non-normalizable solutions to the time-independent Schroedinger equation, and we present evidence, numerical and mathematical, that it is also indeed predicted by the time-dependent Schroedinger equation. Furthermore, this paradoxical reflection effect suggests, and we confirm mathematically, that a quantum particle can be trapped for a long time (though not forever) in a region surrounded by downward potential steps, that is, on a plateau.
Larkin, Teresa L.
Conceptual Development of Quantum Mechanics: Experiences with the Visual Quantum Mechanics using a portion of the materials developed by the Visual Quantum Mechanics (VQM) project1 as part of our recent efforts to investigate student understanding of basic quantum mechanics concepts. The VQM
Quantum mechanics and the psyche
NASA Astrophysics Data System (ADS)
Galli Carminati, G.; Martin, F.
2008-07-01
In this paper we apply the last developments of the theory of measurement in quantum mechanics to the phenomenon of consciousness and especially to the awareness of unconscious components. Various models of measurement in quantum mechanics can be distinguished by the fact that there is, or there is not, a collapse of the wave function. The passive aspect of consciousness seems to agree better with models in which there is no collapse of the wave function, whereas in the active aspect of consciousnessi.e., that which goes together with an act or a choicethere seems to be a collapse of the wave function. As an example of the second possibility we study in detail the photon delayed-choice experiment and its consequences for subjective or psychological time. We apply this as an attempt to explain synchronicity phenomena. As a model of application of the awareness of unconscious components we study the mourning process. We apply also the quantum paradigm to the phenomenon of correlation at a distance between minds, as well as to group correlations that appear during group therapies or group training. Quantum entanglement leads to the formation of group unconscious or collective unconscious. Finally we propose to test the existence of such correlations during sessions of group training.
Statistical Mechanics and Quantum Cosmology
B. L. Hu
1995-11-29
Statistical mechanical concepts and processes such as decoherence, correlation, and dissipation can prove to be of basic importance to understanding some fundamental issues of quantum cosmology and theoretical physics such as the choice of initial states, quantum to classical transition and the emergence of time. Here we summarize our effort in 1) constructing a unified theoretical framework using techniques in interacting quantum field theory such as influence functional and coarse-grained effective action to discuss the interplay of noise, fluctuation, dissipation and decoherence; and 2) illustrating how these concepts when applied to quantum cosmology can alter the conventional views on some basic issues. Two questions we address are 1) the validity of minisuperspace truncation, which is usually assumed without proof in most discussions, and 2) the relevance of specific initial conditions, which is the prevailing view of the past decade. We also mention how some current ideas in chaotic dynamics, dissipative collective dynamics and complexity can alter our view of the quantum nature of the universe.
The Mechanism of Quantum Computation
NASA Astrophysics Data System (ADS)
Castagnoli, Giuseppe
2008-08-01
I provide an alternative way of seeing quantum computation. First, I describe an idealized classical problem solving machine whose coordinates are submitted to a nonfunctional relation representing all the problem constraints; moving an input part, reversibly and nondeterministically produces a solution through a many body interaction. The machine can be considered the many body generalization of another perfect machine, the bouncing ball model of reversible computation. The mathematical description of the machines motion, as it is, is applicable to quantum problem solving, an extension of the quantum algorithms that comprises the physical representation of the interdependence between the problem and the solution. The configuration space of the classical machine is replaced by the phase space of the quantum machine. The relation between the coordinates of the machine parts now applies to the populations of the reduced density operators of the parts of the computer register throughout state vector reduction. Thus, reduction produces the solution of the problem under a nonfunctional relation representing the problem-solution interdependence. At the light of this finding, the quantum speed up turns out to be precognition of the solution, namely the reduction of the initial ignorance of the solution due to backdating, to before running the algorithm, a part of the state vector reduction on the solution (a time-symmetric part in the case of unstructured problems); as such, it is bounded by state vector reduction through an entropic inequality. The computation mechanism under discussion might also explain the wholeness appearing in the introspective analysis of perception.
Quantum Mechanics in symmetry language
Houri Ziaeepour
2014-09-17
We consider symmetry as a foundational concept in quantum mechanics and rewrite quantum mechanics and measurement axioms in this description. We argue that issues related to measurements and physical reality of states can be better understood in this view. In particular, the abstract concept of symmetry provides a basis-independent definition for observables. Moreover, we show that the apparent projection/collapse of the state as the final step of measurement or decoherence is the result of breaking of symmetries. This phenomenon is comparable with a phase transition by spontaneous symmetry breaking, and makes the process of decoherence and classicality a natural fate of complex systems consisting of many interacting subsystems. Additionally, we demonstrate that the property of state space as a vector space representing symmetries is more fundamental than being an abstract Hilbert space, and its $L2$ integrability can be obtained from the imposed condition of being a representation of a symmetry group and general properties of probability distributions.
The Transactional Interpretation of Quantum Mechanics and Quantum Nonlocality
John G. Cramer
2015-02-28
Quantum nonlocality is discussed as an aspect of the quantum formalism that is seriously in need of interpretation. The Transactional Interpretation of quantum mechanics, which describes quantum processes as transactional "handshakes" between retarded $\\psi$ waves and advanced $\\psi*$ waves, is discussed. Examples of the use of the Transactional Interpretation in resolving quantum paradoxes and in understanding the counter-intuitive aspects of the formalism, particularly quantum nonlocality, are provided.
Supersymmetric Quantum Mechanics with Reflections
S. Post; L. Vinet; A. Zhedanov
2011-08-09
We consider a realization of supersymmetric quantum mechanics where supercharges are differential-difference operators with reflections. A supersymmetric system with an extended Scarf I potential is presented and analyzed. Its eigenfunctions are given in terms of little -1 Jacobi polynomials which obey an eigenvalue equation of Dunkl type and arise as a q-> -1 limit of the little q-Jacobi polynomials. Intertwining operators connecting the wave functions of extended Scarf I potentials with different parameters are presented.
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 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).
Game Theory in Categorical Quantum Mechanics
Ali Nabi Duman
2014-05-17
Categorical quantum mechanics, which examines quantum theory via dagger-compact closed categories, gives satisfying high-level explanations to the quantum information procedures such as Bell-type entanglement or complementary observables (\\cite{AC}, \\cite{Co}, \\cite{Co2}). Inspired by the fact that Quantum Game Theory can be seen as branch of quantum information, we express Quantum Game Theory procedures using the topological semantics provided by Categorical Quantum Mechanics. We also investigate Bayesian Games with correlation from this novel point of view while considering the connection between Bayesian game theory and Bell non-locality investigated recently by Brunner and Linden \\cite{BL}.
Bell trajectories for revealing quantum control mechanisms
Eric Dennis; Herschel Rabitz
2003-01-01
The dynamics induced while controlling quantum systems by optimally shaped laser pulses have often been difficult to understand in detail. A method is presented for quantifying the importance of specific sequences of quantum transitions involved in the control process. The method is based on a ``beable'' formulation of quantum mechanics due to John Bell that rigorously maps the quantum evolution
Iyengar, Srinivasan S.
Quantum Mechanics Course Number: C668 C668: Special topics in physical chemistry: Advanced Quantum will rationalize "complicated ideas" in quantum mechanics using physically in- tuitive arguments (I think@gmail.com Chemistry, Indiana University i c 2014, Srinivasan S. Iyengar (instructor) #12;Quantum Mechanics Course
Quantum mechanical effects from deformation theory
Much, A. [Max-Planck-Institute for Mathematics in the Sciences, 04103 Leipzig, Germany and Institute for Theoretical Physics, University of Leipzig, 04009 Leipzig (Germany)] [Max-Planck-Institute for Mathematics in the Sciences, 04103 Leipzig, Germany and Institute for Theoretical Physics, University of Leipzig, 04009 Leipzig (Germany)
2014-02-15
We consider deformations of quantum mechanical operators by using the novel construction tool of warped convolutions. The deformation enables us to obtain several quantum mechanical effects where electromagnetic and gravitomagnetic fields play a role. Furthermore, a quantum plane can be defined by using the deformation techniques. This in turn gives an experimentally verifiable effect.
Quantum Mechanics: Structures, Axioms and Paradoxes
Aerts, Diederik
Quantum Mechanics: Structures, Axioms and Paradoxes Diederik Aerts Center Leo Apostel, Brussels present an analysis of quantum mechanics and its problems and para- doxes taking into account the results that have been obtained during the last two decades by investigations in the field of `quantum structures re
Quantum-Mechanical by Seth Lloyd
Robins, Gabriel
Quantum-Mechanical Computers by Seth Lloyd Quantum-mechanical computers, if they can be constructed have. HYDROGEN ATOMS could be used to store bits of information in a quantum computer. An atom in its and its excited state, the electron will jump from one state to the other. 98 Scientific American
From Quantum Mechanics to String Theory
From Quantum Mechanics to String Theory Relativity (why it makes sense) Quantum mechanics Quarks and the Strong Force Symmetry and Unification String Theory: a different kind of unification Extra Dimensions Strings and the Strong Force Thursday, May 7, 2009 #12;Particle Interaction Summary quantum
Quantum Mechanical Observers and Time Reparametrization Symmetry
Eiji Konishi
2012-12-20
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 non-unitary temporal behavior as seen in the measurement processes, we describe the concepts of the quantum mechanical observers via the time reparametrization symmetry.
Nonlinear backreaction in a quantum mechanical SQUID
J. F. Ralph; T. D. Clark; M. J. Everitt; P. Stiffell
2001-08-30
In this paper we discuss the coupling between a quantum mechanical superconducting quantum interference device (SQUID) and an applied static magnetic field. We demonstrate that the backreaction of a SQUID on the applied field can interfere with the ability to bias the SQUID at values of the static (DC) magnetic flux at, or near to, transitions in the quantum mechanical SQUID.
Quantum mechanics: Myths and facts
H. Nikolic
2007-04-16
A common understanding of quantum mechanics (QM) among students and practical users is often plagued by a number of "myths", that is, widely accepted claims on which there is not really a general consensus among experts in foundations of QM. These myths include wave-particle duality, time-energy uncertainty relation, fundamental randomness, the absence of measurement-independent reality, locality of QM, nonlocality of QM, the existence of well-defined relativistic QM, the claims that quantum field theory (QFT) solves the problems of relativistic QM or that QFT is a theory of particles, as well as myths on black-hole entropy. The fact is that the existence of various theoretical and interpretational ambiguities underlying these myths does not yet allow us to accept them as proven facts. I review the main arguments and counterarguments lying behind these myths and conclude that QM is still a not-yet-completely-understood theory open to further fundamental research.
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 theoryis 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 featuressuch as time-travel paradoxes, the ability to distinguish nonorthogonal states with certainty, and the ability to clone or delete arbitrary pure statesthat 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.
Treating Time Travel Quantum Mechanically
John-Mark A. Allen
2014-10-10
The fact that closed timelike curves (CTCs) are permitted by general relativity raises the question as to how quantum systems behave when time travel to the past occurs. Research into answering this question by utilising the quantum circuit formalism has given rise to two theories: Deutschian-CTCs (D-CTCs) and "postselected" CTCs (P-CTCs). In this paper the quantum circuit approach is thoroughly reviewed, and the strengths and shortcomings of D-CTCs and P-CTCs are presented in view of their non-linearity and time travel paradoxes. In particular, the "equivalent circuit model"---which aims to make equivalent predictions to D-CTCs, while avoiding some of the difficulties of the original theory---is shown to contain errors. The discussion of D-CTCs and P-CTCs is used to motivate an analysis of the features one might require of a theory of quantum time travel, following which two overlapping classes of new theories are identified. One such theory, the theory of "transition probability" CTCs (T-CTCs), is fully developed. The theory of T-CTCs is shown not to have certain undesirable features---such as time travel paradoxes, the ability to distinguish non-orthogonal states with certainty, and the ability to clone or delete arbitrary pure states---that are present with D-CTCs and P-CTCs. The problems with non-linear extensions to quantum mechanics are discussed in relation to the interpretation of these theories, and the physical motivations of all three theories are discussed and compared.
Correspondence Truth and Quantum Mechanics
Karakostas, Vassilios
2015-01-01
The logic of a physical theory reflects the structure of the propositions referring to the behaviour of a physical system in the domain of the relevant theory. It is argued in relation to classical mechanics that the propositional structure of the theory allows truth-value assignment in conformity with the traditional conception of a correspondence theory of truth. Every proposition in classical mechanics is assigned a definite truth value, either 'true' or 'false', describing what is actually the case at a certain moment of time. Truth-value assignment in quantum mechanics, however, differs; it is known, by means of a variety of 'no go' theorems, that it is not possible to assign definite truth values to all propositions pertaining to a quantum system without generating a Kochen-Specker contradiction. In this respect, the Bub-Clifton 'uniqueness theorem' is utilized for arguing that truth-value definiteness is consistently restored with respect to a determinate sublattice of propositions defined by the state...
Hilbert Space Quantum Mechanics Robert B. Griffiths
Griffiths, Robert B.
qitd114 Hilbert Space Quantum Mechanics Robert B. Griffiths Version of 16 January 2014 Contents 1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13 References: CQT = Consistent Quantum Theory by Griffiths (Cambridge, 2002), Ch. 2; Ch. 3; Ch. 4
Errors and paradoxes in quantum mechanics
D. Rohrlich
2007-08-28
Errors and paradoxes in quantum mechanics, entry in the Compendium of Quantum Physics: Concepts, Experiments, History and Philosophy, ed. F. Weinert, K. Hentschel, D. Greenberger and B. Falkenburg (Springer), to appear
Entropic Fluctuations in Quantum Statistical Mechanics
Jaksic, Vojkan
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 44 2.7 Quantum hypothesis testingEntropic Fluctuations in Quantum Statistical Mechanics An Introduction V. JAKSI Â´Ca , Y. OGATAb , Y 1.9 Large time limit I: Scattering theory
Propagators in polymer quantum mechanics
Flores-González, Ernesto, E-mail: eflores@xanum.uam.mx; Morales-Técotl, Hugo A., E-mail: hugo@xanum.uam.mx; Reyes, Juan D., E-mail: jdrp75@gmail.com
2013-09-15
Polymer Quantum Mechanics is based on some of the techniques used in the loop quantization of gravity that are adapted to describe systems possessing a finite number of degrees of freedom. It has been used in two ways: on one hand it has been used to represent some aspects of the loop quantization in a simpler context, and, on the other, it has been applied to each of the infinite mechanical modes of other systems. Indeed, this polymer approach was recently implemented for the free scalar field propagator. In this work we compute the polymer propagators of the free particle and a particle in a box; amusingly, just as in the non polymeric case, the one of the particle in a box may be computed also from that of the free particle using the method of images. We verify the propagators hereby obtained satisfy standard properties such as: consistency with initial conditions, composition and Greens function character. Furthermore they are also shown to reduce to the usual Schrödinger propagators in the limit of small parameter ?{sub 0}, the length scale introduced in the polymer dynamics and which plays a role analog of that of Planck length in Quantum Gravity. -- Highlights: Formulas for propagators of free and particle in a box in polymer quantum mechanics. Initial conditions, composition and Greens function character is checked. Propagators reduce to corresponding Schrödinger ones in an appropriately defined limit. Results show overall consistency of the polymer framework. For the particle in a box results are also verified using formula from method of images.
An extended phase space for Quantum Mechanics
C. Lopez
2015-09-23
The standard formulation of Quantum Mechanics violates locality of interactions and the action reaction principle. An alternative formulation in an extended phase space could preserve both principles, but Bell's theorems show that a distribution of probability in a space of local variables can not reproduce the quantum correlations. An extended phase space is defined in an alternative formulation of Quantum Mechanics. Quantum states are represented by a complex va\\-lued distribution of amplitude, so that Bell's theorems do not apply.
The cognitive life of mechanical molecular models.
Charbonneau, Mathieu
2013-07-30
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
Propagators in Polymer Quantum Mechanics
Ernesto Flores-González; Hugo A. Morales-Técotl; Juan D. Reyes
2013-02-07
Polymer Quantum Mechanics is based on some of the techniques used in the loop quantization of gravity that are adapted to describe systems possessing a finite number of degrees of freedom. It has been used in two ways: on one hand it has been used to represent some aspects of the loop quantization in a simpler context, and, on the other, it has been applied to each of the infinite mechanical modes of other systems. Indeed, this polymer approach was recently implemented for the free scalar field propagator. In this work we compute the polymer propagators of the free particle and a particle in a box; amusingly, just as in the non polymeric case, the one of the particle in a box may be computed also from that of the free particle using the method of images. We verify the propagators hereby obtained satisfy standard properties such as: consistency with initial conditions, composition and Green's function character. Furthermore they are also shown to reduce to the usual Schr\\"odinger propagators in the limit of small parameter $\\mu_0$, the length scale introduced in the polymer dynamics and which plays a role analog of that of Planck length in Quantum Gravity.
Quantum mechanics without state vectors
NASA Astrophysics Data System (ADS)
Weinberg, Steven
2014-10-01
Because the state vectors of isolated systems can be changed in entangled states by processes in other isolated systems, keeping only the density matrix fixed, it is proposed to give up the description of physical states in terms of ensembles of state vectors with various probabilities, relying only on density matrices. The density matrix is defined here by the formula giving the mean values of physical quantities, which implies the same properties as the usual definition in terms of state vectors and their probabilities. This change in the description of physical states opens up a large variety of new ways that the density matrix may transform under various symmetries, different from the unitary transformations of ordinary quantum mechanics. Such new transformation properties have been explored before, but so far only for the symmetry of time translations into the future, treated as a semigroup. Here, new transformation properties are studied for general symmetry transformations forming groups, not just semigroups. Arguments that such symmetries should act on the density matrix as in ordinary quantum mechanics are presented, but all of these arguments are found to be inconclusive.
Bananaworld: Quantum Mechanics for Primates
Jeffrey Bub
2013-01-08
This is intended to be a serious paper, in spite of the title. The idea is that quantum mechanics is about probabilistic correlations, i.e., about the structure of information, since a theory of information is essentially a theory of probabilistic correlations. To make this clear, it suffices to consider measurements of two binary-valued observables, x with outcomes a = 0 or 1, performed by Alice in a region A, and y with outcomes b = 0 or 1 performed by Bob in a separated region B --or, to emphasize the banality of the phenomena, two ways of peeling a banana, resulting in one of two tastes. The imagined bananas of Bananaworld are non-standard, with operational or phenomenal probabilistic correlations for peelings and tastes that lie outside the polytope of local correlations. The 'no go' theorems tell us that we can't shoe-horn these correlations into a classical correlation polytope, which has the structure of a simplex, by supposing that something has been left out of the story, without giving up fundamental principles that define what we mean by a physical system. The nonclassical features of quantum mechanics, including the irreducible information loss on measurement, are shown to be generic features of correlations that lie outside the local correlation polytope. As far as the conceptual problems are concerned, we might as well talk about bananas.
Principles of a 2nd Quantum Mechanics
Mioara Mugur-Schächter
2014-10-23
A qualitative but formalized representation of microstates is first established quite independently of the quantum mechanical mathematical formalism, exclusively under epistemological-operational-methodological constraints. Then, using this representation as a reference-and-imbedding-structure, the foundations of an intelligible reconstruction of the Hilbert-Dirac formulation of Quantum Mechanics is developed. Inside this reconstruction the measurement problem as well as the other major problems raised by the quantum mechanical formalism, dissolve.
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.
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.
Quantum Mechanics and Closed Timelike Curves
Florin Moldoveanu
2007-04-23
General relativity allows solutions exhibiting closed timelike curves. Time travel generates paradoxes and quantum mechanics generalizations were proposed to solve those paradoxes. The implications of self-consistent interactions on acausal region of space-time are investigated. If the correspondence principle is true, then all generalizations of quantum mechanics on acausal manifolds are not renormalizable. Therefore quantum mechanics can only be defined on global hyperbolic manifolds and all general relativity solutions exhibiting time travel are unphysical.
Quantum Mechanics Dung-Hai Lee
Murayama, Hitoshi
Quantum Mechanics Dung-Hai Lee Summer 2000 #12;Contents 1 A brief reminder of linear Algebra 3 1.5 Bell's inequality . . . . . . . . . . . . . . . . . . . . . . . 20 3 Quantum dynamics 23 3 . . . . . . . . . . . . . . . . . . . 43 3.12 Classical approximation . . . . . . . . . . . . . . . . . . 45 3.13 Quantum statistical
A framework for fast quantum mechanical algorithms
Lov K. Grover
1998-01-01
Summary A framework is presented for the design and analy- sis of quantum mechanical algorithms, the step quantum search algorithm is an immediate consequence of this framework. It leads to several other search-type applications - an example is presented where the Walsh- Hadamard (W-H) transform of the quantum search algo- rithm is replaced by another transform tailored to the parameters
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.
Quantum mechanics without potential function
NASA Astrophysics Data System (ADS)
Alhaidari, A. D.; Ismail, M. E. H.
2015-07-01
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.
Quantum mechanics without potential function
A. D. Alhaidari; M. E. H. Ismail
2015-06-26
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 Schr\\"odinger equation, which is solved for the wave function, 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 there-parameter systems.
Kindergarten Quantum Mechanics lectures notes
Coecke, B
2005-01-01
These lecture notes survey some joint work with Samson Abramsky as it was presented by me at several conferences in the summer of 2005. It concerns `doing quantum mechanics using only pictures of lines, squares, triangles and diamonds'. This picture calculus can be seen as a very substantial extension of Dirac's notation, and has a purely algebraic counterpart in terms of so-called Strongly Compact Closed Categories (introduced by Abramsky and I in quant-ph/0402130 and [4]) which subsumes my Logic of Entanglement quant-ph/0402014. For a survey on the `what', the `why' and the `hows' I refer to a previous set of lecture notes quant-ph/0506132. In a last section we provide some pointers to the body of technical literature on the subject.
Stochastic Theory of Quantum Mechanics
Maurice J. M. L. O. Godart
2014-03-31
The stochastic theory of non-relativistic quantum mechanics presented here relies heavily upon the theory of stochastic processes, with its definitions, theorems and specific vocabulary as well. Its main hypothesis states indeed that the classical trajectories of the particles are identical to the sample functions of a diffusion Markov process, whose conditional probability density is proposed as a substitute for the wave function. The Schroedinger equation and the so-called Nelson equations are used to determine the diffusion tensor and the drift vectors characteristic of such a process. It is then possible to write down the forward and backward Kolmogorov equations that are used to determine the conditional probability density, as well as the Fokker-Planck equation that is used to determine the normal probability density. This method is applied to several simple cases and the results obtained are compared with those of the orthodox theory. Among the most important differences let us mention that any system evolving freely from any original state returns spontaneously to its ground state, that the definitions of the particles velocities and momenta are impossible because the sample functions of a diffusion Markov process nowhere possess a derivative with respect to time and that the so-called collapse of the wave function is a mere mirage explained by the updating choice between new and older initial conditions in the resolution of partial differential equations. We finally attempt to extend the proposed theory to the domain of the relativistic quantum mechanics. It is promising but is clearly unfinished because it has not been possible up to now to solve the Nelson and Kolmogorov equations, except in the very simple case of a free particle.
Tests of CPT and Quantum Mechanics: experiment
NASA Astrophysics Data System (ADS)
Ambrosino, F.; Antonelli, A.; Antonelli, M.; Bacci, C.; Barva, M.; Beltrame, P.; Bencivenni, G.; Bertolucci, S.; Bini, C.; Bloise, C.; Bocchetta, S.; Bocci, V.; Bossi, F.; Bowring, D.; Branchini, P.; Bulychjov, S. A.; Caloi, R.; Campana, P.; Capon, G.; Capussela, T.; Carboni, G.; Ceradini, F.; Cervelli, F.; Chi, S.; Chiefari, G.; Ciambrone, P.; Conetti, S.; De Lucia, E.; De Santis, A.; De Simone, P.; De Zorzi, G.; Dell'Agnello, S.; Denig, A.; Di Domenico, A.; Di Donato, C.; Di Falco, S.; Di Micco, B.; Doria, A.; Dreucci, M.; Farilla, A.; Felici, G.; Ferrari, A.; Ferrer, M. L.; Finocchiaro, G.; Fiore, S.; Forti, C.; Franzini, P.; Gatti, C.; Gauzzi, P.; Giovannella, S.; Gorini, E.; Graziani, E.; Incagli, M.; Kluge, W.; Kulikov, V.; Lacava, F.; Lanfranchi, G.; Lee-Franzini, J.; Leone, D.; Martemianov, M.; Martini, M.; Massarotti, P.; Matsyuk, M.; Mei, W.; Meola, S.; Messi, R.; Miscetti, S.; Moulson, M.; Müller, S.; Murtas, F.; Napolitano, M.; Nguyen, F.; Palutan, M.; Pasqualucci, E.; Passalacqua, L.; Passeri, A.; Patera, V.; Perfetto, F.; Pontecorvo, L.; Primavera, M.; Santangelo, P.; Santovetti, E.; Saracino, G.; Schamberger, R. D.; Sciascia, B.; Sciubba, A.; Scuri, F.; Sfiligoi, I.; Sibidanov, A.; Spadaro, T.; Spiriti, E.; Tabidze, M.; Testa, M.; Tortora, L.; Valente, P.; Valeriani, B.; Venanzoni, G.; Veneziano, S.; Ventura, A.; Ventura, S.; Versaci, R.; Villella, I.; Xu, G.; KLOE Collaboration
2007-05-01
Neutral kaons provide one of the systems most sensitive to quantum mechanics and CPT violation. Models predicting quantum mechanics violation, also related to CPT violation, have been tested at the CPLEAR and KLOE experiments. In this report results of CPLEAR obtained by studying the time evolution of single and two entangled kaons are reviewed. New or improved limits on decoherence and CPT violation parameters have been obtained by KLOE studying the quantum interference in the channel ??KK?????. No deviations from the expectations of quantum mechanics and CPT symmetry have been observed.
From Quantum Mechanics to String Theory
From Quantum Mechanics to String Theory Relativity (why it makes sense) Quantum mechanics and the Strong Force Symmetry and Unification String Theory: a different kind of unification Extra Dimensions Strings and the Strong Force Thursday, May 7, 2009 #12;Relativity (Why it makes sense) Thursday, May 7
From Quantum Mechanics to String Theory
From Quantum Mechanics to String Theory Relativity (why it makes sense) Quantum mechanics Quarks and the Strong Force Symmetry and Unification String Theory: a different kind of unification that is naturally solved by string theory Strings vibrating in a variety of ways give rise to particles of different
From Quantum Mechanics to String Theory
From Quantum Mechanics to String Theory Relativity (why it makes sense) Quantum mechanics Quarks and the Strong Force Symmetry and Unification String Theory: a different kind of unification from the interaction energy Thursday, June 4, 2009 #12;String Theory: A different kind of unification
From Quantum Mechanics to String Theory
From Quantum Mechanics to String Theory Relativity (why it makes sense) Quantum mechanics Quarks and the Strong Force Symmetry and Unification String Theory: a different kind of unification Friday, June 19, 2009 #12;String Theory Origins We introduced string theory as a possible solution to our
From Quantum Mechanics to String Theory
From Quantum Mechanics to String Theory Relativity (why it makes sense) Quantum mechanics Quarks and the Strong Force Symmetry and Unification String Theory: a different kind of unification Extra Dimensions Strings and the Strong Force Thursday, May 7, 2009 #12;Scattering Summary the best way to study
From Quantum Mechanics to String Theory
From Quantum Mechanics to String Theory Relativity (why it makes sense) Quantum mechanics and the Strong Force Symmetry and Unification String Theory: a different kind of unification Extra Dimensions Strings and the Strong Force Thursday, May 7, 2009 #12;Review of Relativity The laws of physics
Quaternionic Formulation of Supersymmetric Quantum Mechanics
Seema Rawat; O. P. S. Negi
2007-03-18
Quaternionic formulation of supersymmetric quantum mechanics has been developed consistently in terms of Hamiltonians, superpartner Hamiltonians, and supercharges for free particle and interacting field in one and three dimensions. Supercharges, superpartner Hamiltonians and energy eigenvalues are discussed and it has been shown that the results are consistent with the results of quantum mechanics.
Quantum mechanics in complex systems
NASA Astrophysics Data System (ADS)
Hoehn, Ross Douglas
This document should be considered in its separation; there are three distinct topics contained within and three distinct chapters within the body of works. In a similar fashion, this abstract should be considered in three parts. Firstly, we explored the existence of multiply-charged atomic ions by having developed a new set of dimensional scaling equations as well as a series of relativistic augmentations to the standard dimensional scaling procedure and to the self-consistent field calculations. Secondly, we propose a novel method of predicting drug efficacy in hopes to facilitate the discovery of new small molecule therapeutics by modeling the agonist-protein system as being similar to the process of Inelastic Electron Tunneling Spectroscopy. Finally, we facilitate the instruction in basic quantum mechanical topics through the use of quantum games; this method of approach allows for the generation of exercises with the intent of conveying the fundamental concepts within a first year quantum mechanics classroom. Furthermore, no to be mentioned within the body of the text, yet presented in appendix form, certain works modeling the proliferation of cells types within the confines of man-made lattices for the purpose of facilitating artificial vascular transplants. In Chapter 2, we present a theoretical framework which describes multiply-charged atomic ions, their stability within super-intense laser fields, also lay corrections to the systems due to relativistic effects. Dimensional scaling calculations with relativistic corrections for systems: H, H-, H 2-, He, He-, He2-, He3- within super-intense laser fields were completed. Also completed were three-dimensional self consistent field calculations to verify the dimensionally scaled quantities. With the aforementioned methods the system's ability to stably bind 'additional' electrons through the development of multiple isolated regions of high potential energy leading to nodes of high electron density is shown. These nodes are spaced far enough from each other to minimized the electronic repulsion of the electrons, while still providing adequate enough attraction so as to bind the excess elections into orbitals. We have found that even with relativistic considerations these species are stably bound within the field. It was also found that performing the dimensional scaling calculations for systems within the confines of laser fields to be a much simpler and more cost-effective method than the supporting D=3 SCF method. The dimensional scaling method is general and can be extended to include relativistic corrections to describe the stability of simple molecular systems in super-intense laser fields. Chapter 3, we delineate the model, and aspects therein, of inelastic electron tunneling and map this model to the protein environment. G protein-coupled receptors (GPCRs) constitute a large family of receptors that sense molecules outside of a cell and activate signal transduction pathways inside the cell. Modeling how an agonist activates such a receptor is important for understanding a wide variety of physiological processes and it is of tremendous value for pharmacology and drug design. Inelastic electron tunneling spectroscopy (IETS) has been proposed as the mechanism by which olfactory GPCRs are activated by an encapsulated agonist. In this note we apply this notion to GPCRs within the mammalian nervous system using ab initio quantum chemical modeling. We found that non-endogenous agonists of the serotonin receptor share a singular IET spectral aspect both amongst each other and with the serotonin molecule: a peak that scales in intensity with the known agonist activities. We propose an experiential validation of this model by utilizing lysergic acid dimethylamide (DAM-57), an ergot derivative, and its isotopologues in which hydrogen atoms are replaced by deuterium. If validated our theory may provide new avenues for guided drug design and better in silico prediction of efficacies. Our final chapter, explores methods which may be explored to assist in the early instructio
An entropic picture of emergent quantum mechanics
D. Acosta; P. Fernandez de Cordoba; J. M. Isidro; J. L. G. Santander
2011-09-20
Quantum mechanics emerges a la Verlinde from a foliation of space by holographic screens, when regarding the latter as entropy reservoirs that a particle can exchange entropy with. This entropy is quantised in units of Boltzmann's constant k. The holographic screens can be treated thermodynamically as stretched membranes. On that side of a holographic screen where spacetime has already emerged, the energy representation of thermodynamics gives rise to the usual quantum mechanics. A knowledge of the different surface densities of entropy flow across all screens is equivalent to a knowledge of the quantum-mechanical wavefunction on space. The entropy representation of thermodynamics, as applied to a screen, can be used to describe quantum mechanics in the absence of spacetime, that is, quantum mechanics beyond a holographic screen, where spacetime has not yet emerged. Our approach can be regarded as a formal derivation of Planck's constant h from Boltzmann's constant k.
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.
Quantum Mechanical Models Of The Fermi Shuttle
Sternberg, James [University of Tennessee, Department of Physics and Astronomy, Knoxville TN 37996 (United States)
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.
Polymer Quantum Mechanics and its Continuum Limit
Alejandro Corichi; Tatjana Vukasinac; Jose A. Zapata
2007-08-22
A rather non-standard 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.
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.
Quantum Mechanics in Terms of Symmetric Measurements
NASA Astrophysics Data System (ADS)
Fuchs, Christopher
2006-03-01
In the neo-Bayesian view of quantum mechanics that Appleby, Caves, Pitowsky, Schack, the author, and others are developing, quantum states are taken to be compendia of partial beliefs about potential measurement outcomes, rather than objective properties of quantum systems. Different observers may validly have different quantum states for a single system, and the ultimate origin of each individual state assignment is taken to be unanalyzable within physical theory---its origin, instead, comes from prior probability assignments at stages of physical investigation or laboratory practice previous to quantum theory. The objective content of quantum mechanics thus resides somewhere else than in the quantum state, and various ideas for where that ``somewhere else'' is are presently under debate. What is overwhelmingly agreed upon in this effort is only the opening statement. Still, quantum states are not Bayesian probability assignments themselves, and different representations of the theory (in terms of state vectors or Wigner functions or C*-algebras, etc.) can take one further from or closer to a Bayesian point of view. It is thus worthwhile thinking about which representation might be the most propitious for the point of view and might quell some of the remaining debate. In this talk, I will present several results regarding a representation of quantum mechanics in terms of symmetric bases of positive-semidefinite operators. I also argue why this is probably the most natural representation for a Bayesian-style quantum mechanics.
Superconformal Quantum Mechanics from M2-branes
Tadashi Okazaki
2015-03-12
We discuss the superconformal quantum mechanics arising from the M2-branes. We begin with a comprehensive review on the superconformal quantum mechanics and emphasize that conformal symmetry and supersymmetry in quantum mechanics contain a number of exotic and enlightening properties which do not occur in higher dimensional field theories. We see that superfield and superspace formalism is available for $\\mathcal{N}\\le 8$ superconformal mechanical models. We then discuss the M2-branes with a focus on the world-volume descriptions of the multiple M2-branes which are superconformal three-dimensional Chern-Simons matter theories. Finally we argue that the two topics are connected in M-theoretical construction by considering the multiple M2-branes wrapped around a compact Riemann surface and study the emerging IR quantum mechanics. We establish that the resulting quantum mechanics realizes a set of novel $\\mathcal{N}\\ge 8$ superconformal quantum mechanical models which have not been reached so far. Also we discuss possible applications of the superconformal quantum mechanics to mathematical physics.
A quantum-mechanical Maxwell's demon
Seth Lloyd
1996-12-12
A Maxwell's demon is a device that gets information and trades it in for thermodynamic advantage, in apparent (but not actual) contradiction to the second law of thermodynamics. Quantum-mechanical versions of Maxwell's demon exhibit features that classical versions do not: in particular, a device that gets information about a quantum system disturbs it in the process. In addition, the information produced by quantum measurement acts as an additional source of thermodynamic inefficiency. This paper investigates the properties of quantum-mechanical Maxwell's demons, and proposes experimentally realizable models of such devices.
Aalok Pandya
2008-09-08
The geometry of the symplectic structures and Fubini-Study metric is discussed. Discussion in the paper addresses geometry of Quantum Mechanics in the classical phase space. Also, geometry of Quantum Mechanics in the projective Hilbert space has been discussed for the chosen Quantum states. Since the theory of classical gravity is basically geometric in nature and Quantum Mechanics is in no way devoid of geometry, the explorations pertaining to more and more geometry in Quantum Mechanics could prove to be valuable for larger objectives such as understanding of gravity.
Topological Strings from Quantum Mechanics
Alba Grassi; Yasuyuki Hatsuda; Marcos Marino
2014-11-27
We propose a general correspondence which associates a non-perturbative quantum-mechanical operator to a toric Calabi-Yau manifold, and we conjecture an explicit formula for its spectral determinant in terms of an M-theoretic version of the topological string free energy. As a consequence, we derive an exact quantization condition for the operator spectrum, in terms of the vanishing of a generalized theta function. The perturbative part of this quantization condition is given by the Nekrasov-Shatashvili limit of the refined topological string, but there are non-perturbative corrections determined by the conventional topological string. We analyze in detail the cases of local P2, local P1xP1 and local F1. In all these cases, the predictions for the spectrum agree with the existing numerical results. We also show explicitly that our conjectured spectral determinant leads to the correct spectral traces of the corresponding operators, which are closely related to topological string theory at orbifold points. Physically, our results provide a Fermi gas picture of topological strings on toric Calabi-Yau manifolds, which is fully non-perturbative and background independent. They also suggest the existence of an underlying theory of M2 branes behind this formulation. Mathematically, our results lead to precise, surprising conjectures relating the spectral theory of functional difference operators to enumerative geometry.
Quantum Mechanical Basis of Vision
Chakravarthi, Ramakrishna; Devi, A R Usha
2008-01-01
The two striking components of retina, i.e., the light sensitive neural layer in the eye, by which it responds to light are (the three types of) color sensitive Cones and color insensitive Rods (which outnumber the cones 20:1). The interaction between electromagnetic radiation and these photoreceptors (causing transitions between cis- and trans- states of rhodopsin molecules in the latter) offers a prime example of physical processes at the nano-bio interface. After a brief review of the basic facts about vision, we propose a quantum mechanical model (paralleling the Jaynes-Cummings model (JCM) of interaction of light with matter) of early vision describing the interaction of light with the two states of rhodopsin mentioned above. Here we model the early essential steps in vision incorporating, separately, the two well-known features of retinal transduction (converting light to neural signals): small numbers of cones respond to bright light (large number of photons) and large numbers of rods respond to faint ...
The Linguistic Interpretation of Quantum Mechanics
Shiro Ishikawa
2012-04-17
About twenty years ago, we proposed the mathematical formulation of Heisenberg's uncertainty principle, and further, we concluded that Heisenberg's uncertainty principle and EPR-paradox are not contradictory. This is true, however we now think that we should have argued about it under a certain firm interpretation of quantum mechanics. Recently we proposed the linguistic quantum interpretation (called quantum and classical measurement theory), which was characterized as a kind of metaphysical and linguistic turn of the Copenhagen interpretation. This turn from physics to language does not only extend quantum theory to classical systems but also yield the quantum mechanical world view (i.e., the philosophy of quantum mechanics, in other words, quantum philosophy). In fact, we can consider that traditional philosophies have progressed toward quantum philosophy. In this paper, we first review the linguistic quantum interpretation, and further, clarify the relation between EPR-paradox and Heisenberg's uncertainty principle. That is, the linguistic interpretation says that EPR-paradox is closely related to the fact that syllogism does not generally hold in quantum physics. This fact should be compared to the non-locality of Bell's inequality.
Four-dimensional understanding of quantum mechanics
Jarek Duda
2009-10-14
In this paper I will try to convince that quantum mechanics does not have to lead to indeterminism, but is just a natural consequence of four-dimensional nature of our world - that for example particles shouldn't be imagined as 'moving points' in space, but as their trajectories in the spacetime like in optimizing action formulation of Lagrangian mechanics. There will be analyzed simplified model - Boltzmann distribution among trajectories occurs to give quantum mechanic like behavior - for example electron moving in proton's potential would make some concrete trajectory which average exactly to the probability distribution of the quantum mechanical ground state. We will use this model to build intuition about quantum mechanics and discuss its generalizations to get some effective approximation of physics. We will see that topological excitations of the simplest model obtained this way already creates known from physics particle structure, their decay modes and electromagnetic/gravitational interactions between them.
Four-dimensional understanding of quantum mechanics
Duda, Jarek
2009-01-01
In this paper I will try to convince that quantum mechanics does not have to lead to indeterminism, but is just a natural consequence of four-dimensional nature of our world - that for example particles shouldn't be imagined as 'moving points' in space, but as their trajectories in the spacetime like in optimizing action formulation of Lagrangian mechanics. There will be analyzed simplified model - Boltzmann distribution among trajectories occurs to give quantum mechanic like behavior - for example electron moving in proton's potential would make some concrete trajectory which average exactly to the probability distribution of the quantum mechanical ground state. We will use this model to build intuition about quantum mechanics and discuss its generalizations to get some effective approximation of physics. We will see that topological excitations of the simplest model obtained this way already creates known from physics particle structure, their decay modes and electromagnetic/gravitational interactions betwe...
Dynamics of Quantum Phase Transitions: Quantum Kibble-Zurek Mechanism
NASA Astrophysics Data System (ADS)
Dziarmaga, Jacek
2015-07-01
Ideally, in an adiabatic quantum computation or quantum state preparation, a simple ground state of an initial Hamiltonian is evolved adiabatically to an interesting ground state of a final Hamiltonian. Unfortunately, the simple and the interesting are often different enough to be separated by a quantum phase transition. Due to a vanishing energy gap between the ground state and excited states at the critical point, near the transition the adiabaticity is bound to fail. This failure is quantified by a quantum version of the Kibble-Zurek mechanism (KZM). In these notes I introduce KZM in its general textbook form, based on adiabatic/impulse approximation, and then support the picture by an exact solution of the integrable transverse field quantum Ising chain and an approximate one of the non-integrable Bose-Hubbard model. The last model illustrates typical problems with adiabatic quantum state preparation that are encoutered in atomic quantum simulators.
A Quantum Mechanical Travelling Salesman
Ravindra N. Rao
2011-08-23
A quantum simulation of a travelling salesman is described. A vector space for a graph is defined together with a sequence of operators which transform a special initial state into a superposition states representing Hamiltonian tours. The quantum amplitude for any tour is a function of the classical cost of travelling along the edges in that tour. Tours with the largest quantum amplitude may be different than those with the smallest classically-computed cost.
Playing Games with Quantum Mechanics
Simon J. D. Phoenix; Faisal Shah Khan
2012-02-22
We present a perspective on quantum games that focuses on the physical aspects of the quantities that are used to implement a game. If a game is to be played, it has to be played with objects and actions that have some physical existence. We call such games playable. By focusing on the notion of playability for games we can more clearly see the distinction between classical and quantum games and tackle the thorny issue of what it means to quantize a game. The approach we take can more properly be thought of as gaming the quantum rather than quantizing a game and we find that in this perspective we can think of a complete quantum game, for a given set of preferences, as representing a single family of quantum games with many different playable versions. The versions of Quantum Prisoners Dilemma presented in the literature can therefore be thought of specific instances of the single family of Quantum Prisoner's Dilemma with respect to a particular measurement. The conditions for equilibrium are given for playable quantum games both in terms of expected outcomes and a geometric approach. We discuss how any quantum game can be simulated with a classical game played with classical coins as far as the strategy selections and expected outcomes are concerned.
Quantum Mechanical Search and Harmonic Perturbation
Jie-Hong R. Jiang; Dah-Wei Chiou; Cheng-En Wu
2007-09-14
Perturbation theory in quantum mechanics studies how quantum systems interact with their environmental perturbations. Harmonic perturbation is a rare special case of time-dependent perturbations in which exact analysis exists. Some important technology advances, such as masers, lasers, nuclear magnetic resonance, etc., originated from it. Here we add quantum computation to this list with a theoretical demonstration. Based on harmonic perturbation, a quantum mechanical algorithm is devised to search the ground state of a given Hamiltonian. The intrinsic complexity of the algorithm is continuous and parametric in both time T and energy E. More precisely, the probability of locating a search target of a Hamiltonian in N-dimensional vector space is shown to be 1/(1+ c N E^{-2} T^{-2}) for some constant c. This result is optimal. As harmonic perturbation provides a different computation mechanism, the algorithm may suggest new directions in realizing quantum computers.
Consistency of PT-symmetric quantum mechanics
Brody, Dorje C
2015-01-01
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.
Quantum Mechanical Methods for Biomolecular Simulations
NASA Astrophysics Data System (ADS)
Wong, Kin-Yiu; Song, Lingchun; Xie, Wangshen; Major, Dan T.; Lin, Yen-Lin; Cembran, Alessandro; Gao, Jiali
We discuss quantum mechanical methods for the description of the potential energy surface and for the treatment of nuclear quantum effects in chemical and biological applications. Two novel electronic structure methods are described, including an electronic structure-based explicit polarization (X-Pol) force field and an effective Hamiltonian molecular orbital and valence bond (EH-MOVB) theory. In addition, we present two path integral techniques to treat nuclear quantum effects, which include an analytical pathintegral method based on Kleinerts variational perturbation theory, and integrated pathintegral free-energy perturbation and umbrella sampling (PI-FEP/UM) simulation. Studies have shown that quantum mechanics can be applied to biocatalytic systems in a variety of ways and scales. We hope that the methods presented in this article can further expand the scope of quantum mechanical applications to biomolecular systems
Visual Quantum Mechanics: Online Interactive Programs
NSDL National Science Digital Library
The Visual Quantum Mechanics project, from the Physics Education Group of Kansas State University's Department of Physics, develops innovative ways to "introduce quantum physics to high school and college students who do not have a background in modern physics or higher level math." Funded by the National Science Foundation, this resource for educators provides interactive computer visualizations and animations that introduce quantum mechanics. The interactive programs (which require Shockwave) include a spectroscopy lab suite, a probability illustrator, an energy band creator, quantum tunneling, a color creator (a Java version is also available), a wave function sketcher, a wave packet explorer, an energy diagram explorer, a diffraction suite, and a hydrogen spectroscopy program. These online demonstrations should prove to be excellent visual, hands-on teaching aids when introducing concepts involving quantum mechanics. Users can download Shockwave at the site.
Photon quantum mechanics and beam splitters
NASA Astrophysics Data System (ADS)
Holbrow, C. H.; Galvez, E.; Parks, M. E.
2002-03-01
We are developing materials for classroom teaching about the quantum behavior of photons in beam splitters as part of a project to create five experiments that use correlated photons to exhibit nonclassical quantum effects vividly and directly. Pedagogical support of student understanding of these experiments requires modification of the usual quantum mechanics course in ways that are illustrated by the treatment of the beam splitter presented here.
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.
Destruction of states in quantum mechanics
P. Caban; J. Rembielinski; K. A. Smolinski; Z. Walczak
2002-03-19
A description of destruction of states on the grounds of quantum mechanics rather than quantum field theory is proposed. Several kinds of maps called supertraces are defined and used to describe the destruction procedure. The introduced algorithm can be treated as a supplement to the von Neumann-Lueders measurement. The discussed formalism may be helpful in a description of EPR type experiments and in quantum information theory.
Can quantum mechanics help distributed computing?
Anne Broadbent; Alain Tapp
2009-11-30
We present a brief survey of results where quantum information processing is useful to solve distributed computation tasks. We describe problems that are impossible to solve using classical resources but that become feasible with the help of quantum mechanics. We also give examples where the use of quantum information significantly reduces the need for communication. The main focus of the survey is on communication complexity but we also address other distributed tasks.
Strange Bedfellows: Quantum Mechanics and Data Mining
Marvin Weinstein
2009-11-03
Last year, in 2008, I gave a talk titled {\\it Quantum Calisthenics}. This year I am going to tell you about how the work I described then has spun off into a most unlikely direction. What I am going to talk about is how one maps the problem of finding clusters in a given data set into a problem in quantum mechanics. I will then use the tricks I described to let quantum evolution lets the clusters come together on their own.
Superconformal Quantum Mechanics from M2-branes
Okazaki, Tadashi
2015-01-01
We discuss the superconformal quantum mechanics arising from the M2-branes. We begin with a comprehensive review on the superconformal quantum mechanics and emphasize that conformal symmetry and supersymmetry in quantum mechanics contain a number of exotic and enlightening properties which do not occur in higher dimensional field theories. We see that superfield and superspace formalism is available for $\\mathcal{N}\\le 8$ superconformal mechanical models. We then discuss the M2-branes with a focus on the world-volume descriptions of the multiple M2-branes which are superconformal three-dimensional Chern-Simons matter theories. Finally we argue that the two topics are connected in M-theoretical construction by considering the multiple M2-branes wrapped around a compact Riemann surface and study the emerging IR quantum mechanics. We establish that the resulting quantum mechanics realizes a set of novel $\\mathcal{N}\\ge 8$ superconformal quantum mechanical models which have not been reached so far. Also we discus...
Quantum Mechanics and Multiply Connected Spaces
B. G. Sidharth
2006-05-16
t is well known that the difference between Quantum Mechanics and Classical Theory appears most crucially in the non Classical spin half of the former theory and the Wilson-Sommerfelt quantization rule. We argue that this is symptomatic of the fact that Quantum Theory is actually a theory in multiply connected space while Classical Theory operates in simply connected space.
Local quantum mechanics with finite Planck mass
M Kozlowski; J. Marciak -Kozlowska; M. pelc
2007-04-20
In this paper the motion of quantum particles with initial mass m is investigated. The quantum mechanics equation is formulated and solved. It is shown that the wave function contains the component which is depended on the gravitation fine structure constant
Quantum Mechanics and the Generalized Uncertainty Principle
Jang Young Bang; Micheal S. Berger
2006-11-30
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.
Supersymmetric q-deformed quantum mechanics
Traikia, M. H.; Mebarki, N.
2012-06-27
A supersymmetric q-deformed quantum mechanics is studied in the weak deformation approximation of the Weyl-Heisenberg algebra. The corresponding supersymmetric q-deformed hamiltonians and charges are constructed explicitly.
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)
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.
Beyond Quantum Mechanics and General Relativity
Andrea Gregori
2010-02-24
In this note I present the main ideas of my proposal about the theoretical framework that could underlie, and therefore "unify", Quantum Mechanics and Relativity, and I briefly summarize the implications and predictions.
Relationship Between Quantum Walk and Relativistic Quantum Mechanics
C. M. Chandrashekar; Subhashish Banerjee; R. Srikanth
2010-06-26
Quantum walk models have been used as an algorithmic tool for quantum computation and to describe various physical processes. This paper revisits the relationship between relativistic quantum mechanics and the quantum walks. We show the similarities of the mathematical structure of the decoupled and coupled form of the discrete-time quantum walk to that of the Klein-Gordon and Dirac equations, respectively. In the latter case, the coin emerges as an analog of the spinor degree of freedom. Discrete-time quantum walk as a coupled form of the continuous-time quantum walk is also shown by transforming the decoupled form of the discrete-time quantum walk to the Schrodinger form. By showing the coin to be a means to make the walk reversible, and that the Dirac-like structure is a consequence of the coin use, our work suggests that the relativistic causal structure is a consequence of conservation of information. However, decoherence (modelled by projective measurements on position space) generates entropy that increases with time, making the walk irreversible and thereby producing an arrow of time. Lieb-Robinson bound is used to highlight the causal structure of the quantum walk to put in perspective the relativistic structure of quantum walk, maximum speed of the walk propagation and the earlier findings related to the finite spread of the walk probability distribution. We also present a two-dimensional quantum walk model on a two state system to which the study can be extended.
Relationship between quantum walks and relativistic quantum mechanics
Chandrashekar, C. M.; Banerjee, Subhashish; Srikanth, R.
2010-06-15
Quantum walk models have been used as an algorithmic tool for quantum computation and to describe various physical processes. This article revisits the relationship between relativistic quantum mechanics and the quantum walks. We show the similarities of the mathematical structure of the decoupled and coupled forms of the discrete-time quantum walk to that of the Klein-Gordon and Dirac equations, respectively. In the latter case, the coin emerges as an analog of the spinor degree of freedom. Discrete-time quantum walk as a coupled form of the continuous-time quantum walk is also shown by transforming the decoupled form of the discrete-time quantum walk to the Schroedinger form. By showing the coin to be a means to make the walk reversible and that the Dirac-like structure is a consequence of the coin use, our work suggests that the relativistic causal structure is a consequence of conservation of information. However, decoherence (modeled by projective measurements on position space) generates entropy that increases with time, making the walk irreversible and thereby producing an arrow of time. The Lieb-Robinson bound is used to highlight the causal structure of the quantum walk to put in perspective the relativistic structure of the quantum walk, the maximum speed of walk propagation, and earlier findings related to the finite spread of the walk probability distribution. We also present a two-dimensional quantum walk model on a two-state system to which the study can be extended.
Is quantum field theory a generalization of quantum mechanics?
A. V. Stoyanovsky
2009-09-10
We construct a mathematical model analogous to quantum field theory, but without the notion of vacuum and without measurable physical quantities. This model is a direct mathematical generalization of scattering theory in quantum mechanics to path integrals with multidimensional trajectories (whose mathematical interpretation has been given in a previous paper). In this model the normal ordering of operators in the Fock space is replaced by the Weyl-Moyal algebra. This model shows to be useful in proof of various results in quantum field theory: one first proves these results in the mathematical model and then "translates" them into the usual language of quantum field theory by more or less "ugly" procedures.
Some mutant forms of quantum mechanics
NASA Astrophysics Data System (ADS)
Takeuchi, Tatsu; Chang, Lay Nam; Lewis, Zachary; Minic, Djordje
2012-12-01
We construct a 'mutant' form of quantum mechanics on a vector space over the finite Galois field GF(q). We find that the correlations in our model do not violate the Clauser-Horne-Shimony-Holt (CHSH) version of Bell's inequality, despite the fact that the predictions of this discretized quantum mechanics cannot be reproduced with any hidden variable theory. An alternative 'mutation' is also suggested.
Nonequilibrium quantum statistical mechanics and thermodynamics
Walid K. Abou Salem
2006-01-23
The purpose of this work is to discuss recent progress in deriving the fundamental laws of thermodynamics (0th, 1st and 2nd-law) from nonequilibrium quantum statistical mechanics. Basic thermodynamic notions are clarified and different reversible and irreversible thermodynamic processes are studied from the point of view of quantum statistical mechanics. Special emphasis is put on new adiabatic theorems for steady states close to and far from equilibrium, and on investigating cyclic thermodynamic processes using an extension of Floquet theory.
Quantum mechanical effects on the shock Hugoniot
Bennett, B.I. (Los Alamos National Lab., NM (USA)); Liberman, D.A. (Lawrence Livermore National Lab., CA (USA))
1991-01-01
Calculations of the locus of shock Hugoniot states of aluminum, using two equations of state that either omit or include a quantum mechanical treatment for the material's electronic excitations, will be presented. The difference between the loci will be analyzed in the context of a comparison between an ab initio quantum mechanical model and a semiclassical treatment of the electronic states. The theoretical results are compared with high pressure (4--300 Mbars) data. 5 refs., 2 figs.
2T Physics and Quantum Mechanics
W. Chagas-Filho
2008-02-20
We use a local scale invariance of a classical Hamiltonian and describe how to construct six different formulations of quantum mechanics in spaces with two time-like dimensions. All these six formulations have the same classical limit described by the same Hamiltonian. One of these formulations is used as a basis for a complementation of the usual quantum mechanics when in the presence of gravity.
Quantum mechanics in de Sitter space
Subir Ghosh; Salvatore Mignemi
2011-01-25
We consider some possible phenomenological implications of the extended uncertainty principle, which is believed to hold for quantum mechanics in de Sitter spacetime. The relative size of the corrections to the standard results is however of the order of the ratio between the length scale of the quantum mechanical system and the de Sitter radius, and therefore exceedingly small. Nevertheless, the existence of effects due to the large scale curvature of spacetime in atomic experiments has a theoretical relevance.
Some Mutant Forms of Quantum Mechanics
Tatsu Takeuchi; Lay Nam Chang; Zachary Lewis; Djordje Minic
2012-08-28
We construct a `mutant' form of quantum mechanics on a vector space over the finite Galois field GF(q). We find that the correlations in our model do not violate the Clauser-Horne-Shimony-Holt (CHSH) version of Bell's inequality, despite the fact that the predictions of this discretized quantum mechanics cannot be reproduced with any hidden variable theory. An alternative `mutation' is also suggested.
Some Mutant Forms of Quantum Mechanics
Takeuchi, Tatsu; Lewis, Zachary; Minic, Djordje
2013-01-01
We construct a `mutant' form of quantum mechanics on a vector space over the finite Galois field GF(q). We find that the correlations in our model do not violate the Clauser-Horne-Shimony-Holt (CHSH) version of Bell's inequality, despite the fact that the predictions of this discretized quantum mechanics cannot be reproduced with any hidden variable theory. An alternative `mutation' is also suggested.
Quantum Semiotics: A Sign Language for Quantum Mechanics
Prashant
2006-01-01
Semiotics is the language of signs which has been used effectively in various disciplines of human scientific endeavor. It gives a beautiful and rich structure of language to express the basic tenets of any scientific discipline. In this article we attempt to develop from first principles such an axiomatic structure of semiotics for Quantum Mechanics. This would be a further enrichment to the already existing well understood mathematical structure of Quantum Mechanics but may give new insights and understanding to the theory and may help understand more lucidly the fundamentality of Nature which Quantum Theory attempts to explain.
Aalok Pandya
2009-01-19
The geometry of Quantum Mechanics in the context of uncertainty and complementarity, and probability is explored. We extend the discussion of geometry of uncertainty relations in wider perspective. Also, we discuss the geometry of probability in Quantum Mechanics and its interpretations. We give yet another interpretation to the notion of Faraday lines and loops as the locus of probability flow. Also, the possibilities of visualization of spectra of area operators by means of classical geometric forms and conventional Quantum Mechanics are explored.
CLNS 96/1399 Peculiarities of Quantum Mechanics
CLNS 96/1399 Peculiarities of Quantum Mechanics: Origins and Meaning Yuri F. Orlov Floyd R. Newman, specifically quantum, features of quantum mechanics --- quan tum nonlocality, indeterminism, interference are quantum observables themselves and are represented in quantum mechanics by density matrices of pure states
On a New Form of Quantum Mechanics (II)
N. Gorobey; A. Lukyanenko; I. Lukyanenko
2009-12-16
The correspondence of a new form of quantum mechanics based on a quantum version of the action principle, which was proposed earlier [arXiv:0807.3508], with the ordinary quantum mechanics is established. New potentialities of the quantum action principle in the interpretation of quantum mechanics are considered.
Quantum Information Theory and the Foundations of Quantum Mechanics
Christopher Gordon Timpson
2004-12-08
This thesis is a contribution to the debate on the implications of quantum information theory for the foundations of quantum mechanics. In Part 1, the logical and conceptual status of various notions of information is assessed. It is emphasized that the everyday notion of information is to be firmly distinguished from the technical notions arising in information theory; however it is maintained that in both settings `information' functions as an abstract noun, hence does not refer to a particular or substance (the worth of this point is illustrated in application to quantum teleportation). The claim that `Information is Physical' is assessed and argued to face a destructive dilemma. Accordingly, the slogan may not be understood as an ontological claim, but at best, as a methodological one. The reflections of Bruckner and Zeilinger (2001) and Deutsch and Hayden (2000) on the nature of information in quantum mechanics are critically assessed and some results presented on the characterization of entanglement in the Deutsch-Hayden formalism. Some philosophical aspects of quantum computation are discussed and general morals drawn concerning the nature of quantum information theory. In Part II, following some preliminary remarks, two particular information-theoretic approaches to the foundations of quantum mechanics are assessed in detail. It is argued that Zeilinger's (1999) Foundational Principle is unsuccessful as a foundational principle for quantum mechanics. The information-theoretic characterization theorem of Clifton, Bub and Halvorson (2003) is assessed more favourably, but the generality of the approach is questioned and it is argued that the implications of the theorem for the traditional foundational problems in quantum mechanics remains obscure.
Testing foundations of quantum mechanics with photons
Peter Shadbolt; Jonathan C. F. Matthews; Anthony Laing; Jeremy L. O'Brien
2015-01-15
The foundational ideas of quantum mechanics continue to give rise to counterintuitive theories and physical effects that are in conflict with a classical description of Nature. Experiments with light at the single photon level have historically been at the forefront of tests of fundamental quantum theory and new developments in photonics engineering continue to enable new experiments. Here we review recent photonic experiments to test two foundational themes in quantum mechanics: wave-particle duality, central to recent complementarity and delayed-choice experiments; and Bell nonlocality where recent theoretical and technological advances have allowed all controversial loopholes to be separately addressed in different photonics experiments.
Interpretations of Quantum Mechanics: a critical survey
Caponigro, Michele
2008-01-01
This brief survey analyzes the epistemological implications about the role of observer in the interpretations of Quantum Mechanics. As we know, the goal of most interpretations of quantum mechanics is to avoid the apparent intrusion of the observer into the measurement process. In the same time, there are implicit and hidden assumptions about his role. In fact, most interpretations taking as ontic level one of these fundamental concepts as information, physical law and matter bring us to new problematical questions. We think, that no interpretation of the quantum theory can avoid this intrusion until we do not clarify the nature of observer.
Interpretations of Quantum Mechanics: a critical survey
Michele Caponigro
2008-11-24
This brief survey analyzes the epistemological implications about the role of observer in the interpretations of Quantum Mechanics. As we know, the goal of most interpretations of quantum mechanics is to avoid the apparent intrusion of the observer into the measurement process. In the same time, there are implicit and hidden assumptions about his role. In fact, most interpretations taking as ontic level one of these fundamental concepts as information, physical law and matter bring us to new problematical questions. We think, that no interpretation of the quantum theory can avoid this intrusion until we do not clarify the nature of observer.
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
Macroscopic quantum mechanics in a classical spacetime.
Yang, Huan; Miao, Haixing; Lee, Da-Shin; Helou, Bassam; Chen, Yanbei
2013-04-26
We apply the many-particle Schrödinger-Newton equation, which describes the coevolution of a many-particle quantum wave function and a classical space-time geometry, to macroscopic mechanical objects. By averaging over motions of the objects' internal degrees of freedom, we obtain an effective Schrödinger-Newton equation for their centers of mass, which can be monitored and manipulated at quantum levels by state-of-the-art optomechanics experiments. For a single macroscopic object moving quantum mechanically within a harmonic potential well, its quantum uncertainty is found to evolve at a frequency different from its classical eigenfrequency-with a difference that depends on the internal structure of the object-and can be observable using current technology. For several objects, the Schrödinger-Newton equation predicts semiclassical motions just like Newtonian physics, yet quantum uncertainty cannot be transferred from one object to another. PMID:23679686
Quantum Field Theory for Mathematicians Hamiltonian Mechanics and Symplectic Geometry
Woit, Peter
Quantum Field Theory for Mathematicians ˇ Hamiltonian Mechanics and Symplectic Geometry Integral Quantization Supersymmetric Quantum Mechanics Introduction to Scattering Theory ˇ Classical Field Theory ˇ Relativistic Fields, Poincar´e Group and Wigner Classification ˇ Free Quantum Fields
Quantum Mechanics on the Hypercube
E. G. Floratos; S. Nicolis
2000-06-01
We construct quantum evolution operators on the space of states, that is represented by the vertices of the n-dimensional unit hypercube. They realize the metaplectic representation of the modular group SL(2,Z(2^n)). By construction this representation acts in a natural way on the coordinates of the non-commutative 2-torus,T^2, and thus is relevant for noncommutative field theories as well as theories of quantum space-time.
Avoiding Negative Probabilities in Quantum Mechanics
Nyambuya, Golden Gadzirayi
2013-01-01
As currently understood since its discovery, the bare Klein-Gordon theory consists of negative quantum probabilities which are considered to be physically meaningless if not outright obsolete. Despite this annoying setback, these negative probabilities are what led the great Paul Dirac in 1928 to the esoteric discovery of the Dirac Equation. The Dirac Equation led to one of the greatest advances in our understanding of the physical world. In this reading, we ask the seemingly senseless question, "Do negative probabilities exist in quantum mechanics?" In an effort to answer this question, we arrive at the conclusion that depending on the choice one makes of the quantum probability current, one will obtain negative probabilities. We thus propose a new quantum probability current of the Klein-Gordon theory. This quantum probability current leads directly to positive definite quantum probabilities. Because these negative probabilities are in the bare Klein-Gordon theory, intrinsically a result of negative energie...
Chemistry 6491: Quantum Mechanics Requirements and Grading Scheme
Sherrill, David
to quantum mechanics: Scope and applicability of quantum mechanics The Schr¨odinger equation (B) LinearChemistry 6491: Quantum Mechanics Requirements and Grading Scheme Problem sets 30% First test 20 and receive an overall passing grade. Topics Unit I: Fundamentals of Quantum Mechanics (A) Introduction
Quantum Mechanics Summary/Review Spring 2009 Compton Lecture Series
Quantum Mechanics Summary/Review Spring 2009 Compton Lecture Series: From Quantum Mechanics one component at a time. ˇ Planck's constant determines the scale at which quantum mechanical effects could get rid of quantum mechanical effects The "wavelength" of particles given by h mv would all
Conformal quantum mechanics and holographic quench
Järvelä, Jarkko; Keski-Vakkuri, Esko
2015-01-01
Recently, there has been much interest in holographic computations of two-point non-equilibrium Green functions from 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 $H + \\theta(t) \\Delta H$ 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 non-equilibrium 3- and 4-point functions. We also compute the 3-point function Witten diagram in the two-dimensional AdS-Vaidya background, and find agreement with the conformal quantum mechanics result.
The Möbius symmetry of quantum mechanics
NASA Astrophysics Data System (ADS)
Faraggi, Alon E.; Matone, Marco
2015-07-01
The equivalence postulate approach to quantum mechanics aims to formulate quantum mechanics from a fundamental geometrical principle. Underlying the formulation there exists a basic cocycle condition which is invariant under D-dimensional Mobius transformations with respect to the Euclidean or Minkowski metrics. The invariance under global Mobius transformations implies that spatial space is compact. Furthermore, it implies energy quantisation and undefinability of quantum trajectories without assuming any prior interpretation of the wave function. The approach may be viewed as conventional quantum mechanics with the caveat that spatial space is compact, as dictated by the Möbius symmetry, with the classical limit corresponding to the decompactification limit. Correspondingly, there exists a finite length scale in the formalism and consequently an intrinsic regularisation scheme. Evidence for the compactness of space may exist in the cosmic microwave background radiation.
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.
Introduction to nonequilibrium quantum statistical mechanics
Jaksic, Vojkan
statistical mechanics 3 8 FGR thermodynamics of the SEBB model 58 8.1 The weak coupling limitIntroduction to nonÂequilibrium quantum statistical mechanics W. Aschbacher 1 , V. JaksĹ¸iâ?? c 2 , Y, Germany 2 Department of Mathematics and Statistics McGill University 805 Sherbrooke Street West Montreal
Graph reconstruction and quantum statistical mechanics
NASA Astrophysics Data System (ADS)
Cornelissen, Gunther; Marcolli, Matilde
2013-10-01
We study how far it is possible to reconstruct a graph from various Banach algebras associated to its universal covering, and extensions thereof to quantum statistical mechanical systems. It turns out that most the boundary operator algebras reconstruct only topological information, but the statistical mechanical point of view allows for complete reconstruction of multigraphs with minimal degree three.
Inertial and gravitational mass in quantum mechanics
E. Kajari; N. L. Harshman; E. M. Rasel; S. Stenholm; G. Süßmann; W. P. Schleich
2010-01-01
We show that in complete agreement with classical mechanics, the dynamics of any quantum mechanical wave packet in a linear\\u000a gravitational potential involves the gravitational and the inertial mass only as their ratio. In contrast, the spatial modulation of the corresponding energy wave function is determined by the third root of the product of the two masses. Moreover, the discrete
Quantum mechanics: last stop for reductionism
Gabriele Carcassi
2012-03-16
The state space of a homogeneous body is derived under two different assumptions: infinitesimal reducibility and irreducibility. The first assumption leads to a real vector space, used in classical mechanics, while the second one leads to a complex vector space, used in quantum mechanics.
From classical to quantum mechanics through optics
NASA Astrophysics Data System (ADS)
Masoliver, Jaume; Ros, Ana
2010-01-01
In this paper, we revise the main aspects of the 'Hamiltonian analogy': the fact that optical paths are completely analogous to mechanical trajectories. We follow Schrödinger's original idea and go beyond this analogy by changing over from the Hamilton's principal function S to the wavefunction ?. We thus travel from classical to quantum mechanics using optics as a guide. Unfortunately, and despite its mathematical beauty and simplicity, the connection between classical and quantum mechanics through optics is nowadays hardly known and mostly ignored in university education. The present work tries to fill this gap.
Quantum mechanics as applied mathematical statistics
Skala, L., E-mail: Lubomir.Skala@mff.cuni.cz [Charles University, Faculty of Mathematics and Physics, Ke Karlovu 3, 121 16 Prague 2 (Czech Republic); University of Waterloo, Department of Applied Mathematics, Waterloo, Ontario, Canada N2L 3G1 (Canada); Cizek, J. [Charles University, Faculty of Mathematics and Physics, Ke Karlovu 3, 121 16 Prague 2 (Czech Republic); University of Waterloo, Department of Applied Mathematics, Waterloo, Ontario, Canada N2L 3G1 (Canada); Kapsa, V. [Charles University, Faculty of Mathematics and Physics, Ke Karlovu 3, 121 16 Prague 2 (Czech Republic)
2011-05-15
Basic mathematical apparatus of quantum mechanics like the wave function, probability density, probability density current, coordinate and momentum operators, corresponding commutation relation, Schroedinger equation, kinetic energy, uncertainty relations and continuity equation is discussed from the point of view of mathematical statistics. It is shown that the basic structure of quantum mechanics can be understood as generalization of classical mechanics in which the statistical character of results of measurement of the coordinate and momentum is taken into account and the most important general properties of statistical theories are correctly respected.
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/spacetimethese 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 mechanicsit evolves deterministically and unitarily. The beginning of the multiverse, however, is still an open issue.
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
Quantum mechanism of Biological Search
Younghun Kwon
2006-05-09
We wish to suggest an algorithm for biological search including DNA search. Our argument supposes that biological search be performed by quantum search.If we assume this, we can naturally answer the following long lasting puzzles such that "Why does DNA use the helix structure?" and "How can the evolution in biological system occur?".
BOOK REVIEWS: Quantum Mechanics: Fundamentals
Kurt Gottfri; Tung-Mow Yan
2004-01-01
This review is of three books, all published by Springer, all on quantum theory at a level above introductory, but very different in content, style and intended audience. That of Gottfried and Yan is of exceptional interest, historical and otherwise. It is a second edition of Gottfried's well-known book published by Benjamin in 1966. This was written as a text
Canonical Relational Quantum Mechanics from Information Theory
Joakim Munkhammar
2011-01-07
In this paper we construct a theory of quantum mechanics based on Shannon information theory. We define a few principles regarding information-based frames of reference, including explicitly the concept of information covariance, and show how an ensemble of all possible physical states can be setup on the basis of the accessible information in the local frame of reference. In the next step the Bayesian principle of maximum entropy is utilized in order to constrain the dynamics. We then show, with the aid of Lisi's universal action reservoir approach, that the dynamics is equivalent to that of quantum mechanics. Thereby we show that quantum mechanics emerges when classical physics is subject to incomplete information. We also show that the proposed theory is relational and that it in fact is a path integral version of Rovelli's relational quantum mechanics. Furthermore we give a discussion on the relation between the proposed theory and quantum mechanics, in particular the role of observation and correspondence to classical physics is addressed. In addition to this we derive a general form of entropy associated with the information covariance of the local reference frame. Finally we give a discussion and some open problems.
Testing the limits of quantum mechanical superpositions
Markus Arndt; Klaus Hornberger
2014-10-01
Quantum physics has intrigued scientists and philosophers alike, because it challenges our notions of reality and locality--concepts that we have grown to rely on in our macroscopic world. It is an intriguing open question whether the linearity of quantum mechanics extends into the macroscopic domain. Scientific progress over the last decades inspires hope that this debate may be decided by table-top experiments.
Classical Structures in Quantum Mechanics and Applications
Augusto Cesar Lobo; Clyffe de Assis Ribeiro
2012-12-21
The theory of Non-Relativistic Quantum Mechanics was created (or discovered) back in the 1920's mainly by Schr\\"odinger and Heisenberg, but it is fair enough to say that a more modern and unified approach to the subject was introduced by Dirac and Jordan with their (intrinsic) Transformation Theory. In his famous text book on quantum mechanics [1], Dirac introduced his well-known bra and ket notation and a view that even Einstein (who was, as well known, very critical towards the general quantum physical world-view) considered the most elegant presentation of the theory at that time[2]. One characteristic of this formulation is that the observables of position and momentum are truly treated equally so that an intrinsic phase-space approach seems a natural course to be taken. In fact, we may distinguish at least two different quantum mechanical approaches to the structure of the quantum phase space: The Weyl-Wigner (WW) formalism and the advent of the theory of Coherent States (CS). The Weyl-Wigner formalism has had many applications ranging from the discussion of the Classical/Quantum Mechanical transition and quantum chaos to signal analysis[3,4]. The Coherent State formalism had a profound impact on Quantum Optics and during the course of time has found applications in diverse areas such as geometric quantization, wavelet and harmonic analysis [5]. In this chapter we present a compact review of these formalisms (with also a more intrinsic and coordinate independent notation) towards some non-standard and up-to-date applications such as modular variables and weak values.
On Time. 6b: Quantum Mechanical Time
C. K. Raju
2008-08-09
The existence of small amounts of advanced radiation, or a tilt in the arrow of time, makes the basic equations of physics mixed-type functional differential equations. The novel features of such equations point to a microphysical structure of time. This corresponds to a change of logic at the microphysical level. We show that the resulting logic is a quantum logic. This provides a natural and rigorous explanation of quantum interference. This structured-time interpretation of quantum mechanics is briefly compared with various other interpretations of q.m.
Optimal guidance law in quantum mechanics
Yang, Ciann-Dong, E-mail: cdyang@mail.ncku.edu.tw; Cheng, Lieh-Lieh, E-mail: leo8101@hotmail.com
2013-11-15
Following de Broglies 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 particles motion is just the wavefunction ?(t,x), a solution to the Schrödinger equation; meanwhile, the closed-loop guidance system forms a complex statespace dynamics for ?(t,x), from which quantum operators emerge naturally. Quantum trajectories under the action of the optimal guidance law are solved and their statistical distribution is shown to coincide with the prediction of the probability density function ?{sup ?}?. -- Highlights: Treating quantum mechanics as a pursuit-evasion game. Reveal an interesting analogy between guided flight motion and guided quantum motion. Solve optimal quantum guidance problem by dynamic programming. Gives a formal proof of de BroglieBohms idea of a pilot wave. The optimal pilot wave is shown to be a wavefunction solved from Schrödinger equation.
Quantum mechanics on York slices
Roser, Philipp
2015-01-01
For some time the York time parameter has been identified as a candidate for a physically meaningful time in cosmology. An associated Hamiltonian may be found by solving the Hamiltonian constraint for the momentum conjugate to the York time variable, although an explicit solution can only be found in highly symmetric cases. The Poisson structure of the remaining variables is not canonical. Here we quantise this dynamics in an anisotropic minisuperspace model via a natural extension of canonical quantisation. The resulting quantum theory has no momentum representation. Instead the position basis takes a fundamental role. We illustrate how the quantum theory and the modified representation of its momentum operators lead to a consistent theory in the presence of the constraints that arose during the Hamiltonian reduction. We are able to solve for the eigenspectrum of the Hamiltonian. Finally we discuss how far the results of this model extend to the general non-homogeneous case, in particular perturbation theory...
CLNS 96/1443 Peculiarities of Quantum Mechanics
CLNS 96/1443 REVISED Peculiarities of Quantum Mechanics: Origins and Meaning 1 Yuri F. Orlov Floyd The most peculiar, specifically quantum, features of quantum mechanics --- quan tum nonlocality mechanics 1 This paper, to be presented to the Nordic Symposium on Basic Problems in Quantum Physics, June
Emergent quantum mechanics of finances
NASA Astrophysics Data System (ADS)
Nastasiuk, Vadim A.
2014-06-01
This paper is an attempt at understanding the quantum-like dynamics of financial markets in terms of non-differentiable price-time continuum having fractal properties. The main steps of this development are the statistical scaling, the non-differentiability hypothesis, and the equations of motion entailed by this hypothesis. From perspective of the proposed theory the dynamics of S&P500 index are analyzed.
Multichannel framework for singular quantum mechanics
Camblong, Horacio E.; Epele, Luis N.; Fanchiotti, Huner; García Canal, Carlos A.; Ordóńez, 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.
NASA Astrophysics Data System (ADS)
Tah, Bidisha; Pal, Prabir; Roy, Sourav; Dutta, Debodyuti; Mishra, Sabyashachi; Ghosh, Manash; Talapatra, G. B.
2014-08-01
In this article Quantum mechanical (QM) calculations by Density Functional Theory (DFT) have been performed of all amino acids present in bovine insulin. Simulated Raman spectra of those amino acids are compared with their experimental spectra and the major bands are assigned. The results are in good agreement with experiment. We have also verified the DFT results with Quantum mechanical molecular mechanics (QM/MM) results for some amino acids. QM/MM results are very similar with the DFT results. Although the theoretical calculation of individual amino acids are feasible, but the calculated Raman spectrum of whole protein molecule is difficult or even quite impossible task, since it relies on lengthy and costly quantum-chemical computation. However, we have tried to simulate the Raman spectrum of whole protein by adding the proportionate contribution of the Raman spectra of each amino acid present in this protein. In DFT calculations, only the contributions of disulphide bonds between cysteines are included but the contribution of the peptide and hydrogen bonds have not been considered. We have recorded the Raman spectra of bovine insulin using micro-Raman set up. The experimental spectrum is found to be very similar with the resultant simulated Raman spectrum with some exceptions.
The Quantum Mechanical Arrows of Time
NASA Astrophysics Data System (ADS)
Hartle, James B.
The familiar textbook quantum mechanics of laboratory measurements incorporates a quantum mechanical arrow of timethe direction in time in which state vector reduction operates. This arrow is usually assumed to coincide with the direction of the thermodynamic arrow of the quasiclassical realm of everyday experience. But in the more general context of cosmology we seek an explanation of all observed arrows, and the relations between them, in terms of the conditions that specify our particular universe. This paper investigates quantum mechanical and thermodynamic arrows in a time-neutral formulation of quantum mechanics for a number of model cosmologies in fixed background spacetimes. We find that a general universe may not have well defined arrows of either kind. When arrows are emergent they need not point in the same direction over the whole of spacetime. Rather they may be local, pointing in different directions in different spacetime regions. Local arrows can therefore be consistent with global time symmetry. [Editors note: for a video of the talk given by Prof. Hartle at the Aharonov-80 conference in 2012 at Chapman University, see http://quantum.chapman.edu/talk-15.
Quantum mechanics-based properties for 3D-QSAR.
El Kerdawy, Ahmed; Güssregen, Stefan; Matter, Hans; Hennemann, Matthias; Clark, Timothy
2013-06-24
We have used a set of four local properties based on semiempirical molecular orbital calculations (electron density (?), hydrogen bond donor field (HDF), hydrogen bond acceptor field (HAF), and molecular lipophilicity potential (MLP)) for 3D-QSAR studies to overcome the limitations of the current force field-based molecular interaction fields (MIFs). These properties can be calculated rapidly and are thus amenable to high-throughput industrial applications. Their statistical performance was compared with that of conventional 3D-QSAR approaches using nine data sets (angiotensin converting enzyme inhibitors (ACE), acetylcholinesterase inhibitors (AchE), benzodiazepine receptor ligands (BZR), cyclooxygenase-2 inhibitors (COX2), dihydrofolate reductase inhibitors (DHFR), glycogen phosphorylase b inhibitors (GPB), thermolysin inhibitors (THER), thrombin inhibitors (THR), and serine protease factor Xa inhibitors (fXa)). The 3D-QSAR models generated were tested thoroughly for robustness and predictive ability. The average performance of the quantum mechanical molecular interaction field (QM-MIF) models for the nine data sets is better than that of the conventional force field-based MIFs. In the individual data sets, the QM-MIF models always perform better than, or as well as, the conventional approaches. It is particularly encouraging that the relative performance of the QM-MIF models improves in the external validation. In addition, the models generated showed statistical stability with respect to model building procedure variations such as grid spacing size and grid orientation. QM-MIF contour maps reproduce the features important for ligand binding for the example data set (factor Xa inhibitors), demonstrating the intuitive chemical interpretability of QM-MIFs. PMID:23692495
Quantum mechanics is a relativity theory
Léon Brenig
2006-08-02
Non-relativistic quantum mechanics is shown to emerge from classical mechanics through the requirement of a relativity principle based on special transformations acting on position and momentum uncertainties. These transformations keep the Heisenberg inequalities invariant and form a group. They are related to dilatations of space variables provided the quantum potential is added to the classical Hamiltonian functional. The Schr\\"odinger equation appears to have a nonunitary and nonlinear companion acting in another time variable. Evolution in this time seems related to the state vector reduction.
Inertial and gravitational mass in quantum mechanics
E. Kajari; N. L. Harshman; E. M. Rasel; S. Stenholm; G. Süßmann; W. P. Schleich
2010-06-15
We show that in complete agreement with classical mechanics, the dynamics of any quantum mechanical wave packet in a linear gravitational potential involves the gravitational and the inertial mass only as their ratio. In contrast, the spatial modulation of the corresponding energy wave function is determined by the third root of the product of the two masses. Moreover, the discrete energy spectrum of a particle constrained in its motion by a linear gravitational potential and an infinitely steep wall depends on the inertial as well as the gravitational mass with different fractional powers. This feature might open a new avenue in quantum tests of the universality of free fall.
Two basic Uncertainty Relations in Quantum Mechanics
Angelow, Andrey [Institute of Solid State Physics, Bulgarian Academy of Sciences, 72 Tzarigradsko chaussee, 1784 Sofia (Bulgaria)
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.
Mossbauer neutrinos in quantum mechanics and quantum field theory
Joachim Kopp
2009-06-12
We demonstrate the correspondence between quantum mechanical and quantum field theoretical descriptions of Mossbauer neutrino oscillations. First, we compute the combined rate $\\Gamma$ of Mossbauer neutrino emission, propagation, and detection in quantum field theory, treating the neutrino as an internal line of a tree level Feynman diagram. We include explicitly the effect of homogeneous line broadening due to fluctuating electromagnetic fields in the source and detector crystals and show that the resulting formula for $\\Gamma$ is identical to the one obtained previously (Akhmedov et al., arXiv:0802.2513) for the case of inhomogeneous line broadening. We then proceed to a quantum mechanical treatment of Mossbauer neutrinos and show that the oscillation, coherence, and resonance terms from the field theoretical result can be reproduced if the neutrino is described as a superposition of Lorentz-shaped wave packet with appropriately chosen energies and widths. On the other hand, the emission rate and the detection cross section, including localization and Lamb-Mossbauer terms, cannot be predicted in quantum mechanics and have to be put in by hand.
Fuzzy quantum logic II. The logics of unsharp quantum mechanics
NASA Astrophysics Data System (ADS)
Cattaneo, Gianpiero
1993-10-01
A survey of the main results of the Italian group about the logics of unsharp quantum mechanics is presented. In particular partial ordered structures playing with respect to effect operators (linear bounded operators F on a Hilbert space ? such that ????, 0?????2) the role played by orthomodular posets with respect to orthogonal projections (corresponding to sharp effects) are analyzed. These structures are generally characterized by the splitting of standard orthocomplementation on projectors into two nonusual orthocomplementations (a fuzzy-like and an intuitionistic-like) giving rise to different kinds of Brouwer-Zadeh (BZ) posets: de Morgan BZ posets, BZ* posets, and BZ3 posets. Physically relevant generalizations of ortho-pair semantics (paraconsistent, regular paraconsistent, and minimal quantum logics) are introduced and their relevance with respect to the logic of unsharp quantum mechanics are discussed.
Macroscopic Quantum Mechanics in a Classical Spacetime
Huan Yang; Haixing Miao; Da-Shin Lee; Bassam Helou; Yanbei Chen
2013-04-23
We apply the many-particle Schr\\"{o}dinger-Newton equation, which describes the co-evolution of an many-particle quantum wave function and a classical space-time geometry, to macroscopic mechanical objects. By averaging over motions of the objects' internal degrees of freedom, we obtain an effective Schr\\"odinger-Newton equation for their centers of mass, which are degrees of freedom that can be monitored and manipulated at the quantum mechanical levels by state-of-the-art optoemchanics experiments. For a single macroscopic object moving quantum mechanically within a harmonic potential well, we found that its quantum uncertainty evolves in a different frequency from its classical eigenfrequency --- with a difference that depends on the internal structure of the object, and can be observable using current technology. For several objects, the Schr\\"odinger-Newton equation predicts semiclassical motions just like Newtonian physics, yet they do not allow quantum uncertainty to be transferred from one object to another through gravity.
Perturbation theory for quantum-mechanical observables
J. D. Franson; Michelle M. Donegan
2002-01-28
The quantum-mechanical state vector is not directly observable even though it is the fundamental variable that appears in Schrodinger's equation. In conventional time-dependent perturbation theory, the state vector must be calculated before the experimentally-observable expectation values of relevant operators can be computed. We discuss an alternative form of time-dependent perturbation theory in which the observable expectation values are calculated directly and expressed in the form of nested commutators. This result is consistent with the fact that the commutation relations determine the properties of a quantum system, while the commutators often have a form that simplifies the calculation and avoids canceling terms. The usefulness of this method is illustrated using several problems of interest in quantum optics and quantum information processing.
Quantum mechanics and the time travel paradox
David T. Pegg
2005-06-17
The closed causal chains arising from backward time travel do not lead to paradoxes if they are self consistent. This raises the question as to how physics ensures that only self-consistent loops are possible. We show that, for one particular case at least, the condition of self consistency is ensured by the interference of quantum mechanical amplitudes associated with the loop. If this can be applied to all loops then we have a mechanism by which inconsistent loops eliminate themselves.
Mechanism of the quantum speed-up
Giuseppe Castagnoli
2011-05-23
We explain the mechanism of the quantum speed-up - quantum algorithms requiring fewer computation steps than their classical equivalent - for a family of algorithms. Bob chooses a function and gives to Alice the black box that computes it. Alice, without knowing Bob's choice, should find a character of the function (e. g. its period) by computing its value for different arguments. There is naturally correlation between Bob's choice and the solution found by Alice. We show that, in quantum algorithms, this correlation becomes quantum. This highlights an overlooked measurement problem: sharing between two measurements the determination of correlated (thus redundant) measurement outcomes. Solving this problem explains the speed-up. All is like Alice, by reading the solution at the end of the algorithm, contributed to the initial choice of Bob, for half of it in quantum superposition for all the possible ways of taking this half. This contribution, back evolved to before running the algorithm, where Bob's choice is located, becomes Alice knowing in advance half of this choice. The quantum algorithm is the quantum superposition of all the possible ways of taking half of Bob's choice and, given the advanced knowledge of it, classically computing the missing half. This yields a speed-up with respect to the classical case where, initially, Bob's choice is completely unknown to Alice.
Using quantum mechanics to synthesize electronic devices
NASA Astrophysics Data System (ADS)
Schmidt, Petra; Levi, Anthony
2005-03-01
Adaptive quantum design [1] has been used to explore the possibility of creating new classes of electronic semiconductor devices. We show how non-equilibrium electron transmission through a synthesized conduction band potential profile can be used to obtain a desired current - voltage characteristic. We illustrate our methodology by designing a two-terminal linear resistive element in which current is limited by quantum mechanical transmission through a potential profile and power is dissipated non-locally in the electrodes. As electronic devices scale to dimensions in which the physics of operation is dominated by quantum mechanical effects, classical designs fail to deliver the desired functionality. Our device synthesis approach is a way to realize device functionality that may not otherwise be achieved. [1] Y.Chen, R.Yu, W.Li, O.Nohadani, S.Haas, A.F.J. Levi, Journal of Applied Physics, Vol.94, No.9, p6065, 2003
CPT and Quantum Mechanics Tests with Kaons
Jose Bernabeu; John Ellis; Nick E. Mavromatos; Dimitri V. Nanopoulos; Joannis Papavassiliou
2006-07-28
In this review we first discuss the theoretical motivations for possible CPT violation and deviations from ordinary quantum-mechanical behavior of field-theoretic systems in the context of an extended class of quantum-gravity models. Then we proceed to a description of precision tests of CPT symmetry using mainly neutral kaons. We emphasize the possibly unique role of neutral meson factories in providing specific tests of models where the quantum-mechanical CPT operator is not well-defined, leading to modifications of Einstein-Podolsky-Rosen particle correlators. Finally, we present tests of CPT, T, and CP using charged kaons, and in particular K_l4 decays, which are interesting due to the high statistics attainable in experiments.
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 theory of emergent quantum mechanics
Ricardo Gallego Torromé
2015-08-12
Hamilton-Randers dynamical systems, a particular class of Hamiltonian dynamical systems, are considered as mathematical models for deterministic emergent quantum mechanics. We show that in such framework, local diffeomorphism invariance, reversibility of the effective quantum dynamics and an universal maximal bound for proper acceleration emerge in that class of classical, deterministic and local models. Starting from the elements of Hamilton-Randers spaces, a phenomenological Hilbert space is constructed and associated with the space of wave functions of quantum mechanics. A geometric description for a spontaneous reduction of the quantum states, based on the concentration of measure phenomena as it appears in asymptotic Banach theory and probability theory, is described in general terms. It is also shown how the same concentration of measure phenomena plays a remarkable role in showing conditions for the existence of stable vacua states for the matter Hamiltonian. Furthermore, it is discussed the emergence of a weak equivalence principle from very fundamental principles of mathematical analysis and the basic assumptions of Hamilton-Randers theory. This fact, together with the existence in the theory of a maximal speed and the property of diffeomorphism invariance of the interaction driving the reduction of the quantum state, suggest that the reduction of the quantum state is driven by a gravitational type interaction. Moreover, since such interaction appears only in the dynamical domain when localization happens, it must be associated with a classical interaction. We make the hypothesis that such identification is universal and that indeed gravity is a domain of the dynamics of Hamilton-Randers systems. Hence Hamilton-Randers theory provides an unification scheme where quantum mechanics and classical gravity are both emergent.
A proof of von Neumann's postulate in Quantum Mechanics
Conte, Elio [Department of Pharmacology and Human Physiology, TIRES-Center for Innovative Technologies for Signal Detection and Processing, Department of Physics, University of Bari (Italy) and School of Advanced International Studies for Applied Theoretical and Non Linear Methodologies of Physics, Bari (Italy)
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.
A tossed coin as quantum mechanical object
Soiguine, Alexander M
2013-01-01
Comprehensive and physically consistent model of a tossed coin is presented in terms of geometric algebra. The model clearly shows that there is nothing elementary particle specific in the half-spin quantum mechanical formalism. It also demonstrates what really is behind this formalism, feasibly reveals the probabilistic meaning of wave function.
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...
Quantum mechanical model for Maya Blue
María E. Fuentes; Brisa Peńa; César Contreras; Ana L. Montero; Russell Chianelli; Manuel Alvarado; Ramón Olivas; Luz M. Rodríguez; Héctor Camacho; Luis A. Montero-Cabrera
2008-01-01
This work is about Maya Blue (MB), a pigment developed by Mesoamerican civilizations between the 5th and 16th centuries from an aluminosilicate mineral (palygorskite) and an organic dye (indigo). Two different supramolecular quantum-mechanical models afford explanations for the unusual stability of MB based on the oxidation of the indigo molecule during the heating process and its interaction with palygorskite. A
Errata and Addenda Elements of Quantum Mechanics
Fayer, Michael D.
Errata and Addenda Elements of Quantum Mechanics Michael D. Fayer Oxford University Press If you find errors in the book, please email them to fayer@stanford.edu. Last update: October 13, 2014 Chapter radial distribution, which shows the relative probability of finding a
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
New Trajectory Interpretation of Quantum Mechanics
P. R. Holland
1998-01-01
It was shown by de Broglie and Bohm that the concept of a deterministic particle trajectory is compatible with quantum mechanics. It is demonstrated by explicit construction that there exists another more general deterministic trajectory interpretation. The method exploits an internal angular degree of freedom that is implicit in the Schrödinger equation, in addition to the particle position. The de
WEAK MEASUREMENT IN QUANTUM MECHANICS ABRAHAM NEBEN
Rosner, Jonathan L.
WEAK MEASUREMENT IN QUANTUM MECHANICS ABRAHAM NEBEN PHYS 342 Final Project March 10, 2011 Contents of Postselection 4 4. Impossible Spin Measurements 5 5. Hardy's Paradox 5 6. Controversy over Weak Measurement 8 7 of a Measurement of a Component of the Spin of a Spin-1/2 Particle Can Turn Out to be 100." [1] The topic
Quantum Mechanical Effects in Gravitational Collapse
Eric Greenwood
2010-01-12
In this thesis we investigate quantum mechanical effects to various aspects of gravitational collapse. These quantum mechanical effects are implemented in the context of the Functional Schr\\"odinger formalism. The Functional Schr\\"odinger formalism allows us to investigate the time-dependent evolutions of the quantum mechanical effects, which is beyond the scope of the usual methods used to investigate the quantum mechanical corrections of gravitational collapse. Utilizing the time-dependent nature of the Functional Schr\\"odinger formalism, we study the quantization of a spherically symmetric domain wall from the view point of an asymptotic and infalling observer, in the absence of radiation. To build a more realistic picture, we then study the time-dependent nature of the induced radiation during the collapse using a semi-classical approach. Using the domain wall and the induced radiation, we then study the time-dependent evolution of the entropy of the domain wall. Finally we make some remarks about the possible inclusion of backreaction into the system.
Is Quantum Mechanics needed to explain consciousness ?
Knud Thomsen
2007-11-13
In this short comment to a recent contribution by E. Manousakis [1] it is argued that the reported agreement between the measured time evolution of conscious states during binocular rivalry and predictions derived from quantum mechanical formalisms does not require any direct effect of QM. The recursive consumption analysis process in the Ouroboros Model can yield the same behavior.
Conventions in relativity theory and quantum mechanics
Karl Svozil
2001-10-09
The conventionalistic aspects of physical world perception are reviewed with an emphasis on the constancy of the speed of light in relativity theory and the irreversibility of measurements in quantum mechanics. An appendix contains a complete proof of Alexandrov's theorem using mainly methods of affine geometry.
Quantum statistical mechanics over function fields
Caterina Consani; Matilde Marcolli
2007-01-01
In this paper we construct a noncommutative space of pointed Drinfeld modules that generalizes to the case of function fields the noncommutative spaces of commensurability classes of Q-lattices. It extends the usual moduli spaces of Drinfeld modules to possibly degenerate level structures. In the second part of the paper we develop some notions of quantum statistical mechanics in positive characteristic
QBism and Locality in Quantum Mechanics
NASA Astrophysics Data System (ADS)
Nauenberg, Michael
2015-03-01
A critique to the article by C.A. Fuchs, N.D. Mermin, and R.Schack, "An introduction to QBism with and application to the locality of quantum mechanics" that appeared in Am. J. Phys. 82 (8), 749-754 (2014)
The geometric semantics of algebraic quantum mechanics
John Alex Cruz Morales; Boris Zilber
2014-10-27
In this paper we will present an ongoing project which aims to use model theory as a suitable mathematical setting for studying the formalism of quantum mechanics. We will argue that this approach provides a geometric semantics for such formalism by means of establishing a (non-commutative) duality between certain algebraic and geometric objects.
Quantum reference systems: reconciling locality with quantum mechanics
Gyula Bene
2000-08-30
The status of locality in quantum mechanics is analyzed from a nonstandard point of view. It is assumed that quantum states are relative, they depend on and are defined with respect to some bigger physical system which contains the former system as a subsystem. Hence, the bigger system acts as a reference system. It is shown that quantum mechanics can be reformulated in accordance with this new physical assumption. There is an important consequence of this dependence: states may not be comparable, i.e., they cannot be checked by suitable measurements simultaneously. This special circumstance is fully reflected mathematically by the theory. Especially, it is shown that certain joint probabilities (or the corresponding combined events) which play a vital role in any proof of Bell's theorem do not exist. The conclusion is that the principle of locality is fully valid in quantum mechanics, and one has to give up instead of locality an intuitively natural-looking feature of realism, namely, the comparability of existing states.
Consistent interpretations of quantum mechanics
Omnes, R. )
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.
Riemann hypothesis and quantum mechanics
NASA Astrophysics Data System (ADS)
Planat, Michel; Solé, Patrick; Omar, Sami
2011-04-01
In their 1995 paper, Jean-Benoît Bost and Alain Connes (BC) constructed a quantum dynamical system whose partition function is the Riemann zeta function ?(?), where ? is an inverse temperature. We formulate Riemann hypothesis (RH) as a property of the low-temperature Kubo-Martin-Schwinger (KMS) states of this theory. More precisely, the expectation value of the BC phase operator can be written as \\phi _{\\beta }(q)=N_{q-1}^{\\beta -1} \\psi _{\\beta -1}(N_q), where Nq = ?qk = 1pk is the primorial number of order q and ?b is a generalized Dedekind ? function depending on one real parameter b as \\psi _b (q)=q \\prod _{p \\in {P,}p \\vert q}\\frac{1-1/p^b}{1-1/p}. Fix a large inverse temperature ? > 2. The RH is then shown to be equivalent to the inequality N_q |\\phi _\\beta (N_q)|\\zeta (\\beta -1) \\gt e^\\gamma log log N_q, for q large enough. Under RH, extra formulas for high-temperature KMS states (1.5 < ? < 2) are derived. 'Number theory is not pure Mathematics. It is the Physics of the world of Numbers.' Alf van der Poorten
Applications of density matrix in the fractional quantum mechanics
Jianping Dong
2010-12-22
The many-body space fractional quantum system is studied using the density matrix method. We give the new results of the Thomas-Fermi model, and obtain the quantum pressure of the free electron gas. We also show the validity of the Hohenberg-Kohn theory in the space fractional quantum mechanics and generalize the density functional theory to the fractional quantum mechanics.
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.
Morozov, Alexandre V.
Comparison of Quantum Mechanics and Molecular Mechanics Dimerization Energy Landscapes for Pairs, quantum mechanical calculations on small molecule models, and molecular mechanics potential decomposition find reasonable qualitative agreement between molecular mechanics and quantum chemistry calculations
Towards bringing Quantum Mechanics and General Relativity together
Elemer E Rosinger
2005-12-16
Two questions are suggested as having priority when trying to bring together Quantum Mechanics and General Relativity. Both questions have a scope which goes well beyond Physics, and in particular Quantum Mechanics and General Relativity.
Nano, Quantum, and Statistical Mechanics and Thermodynamics: Educational Sites
NSDL National Science Digital Library
This collection of links provides access to web sites associated with nano, quantum, and statistical mechanics and thermodynamics. The links are arranged by type: basic principles (including classical thermodynamics), nano, quantum, and statistical mechanics, mathematical techniques, applications, and references.
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.
Web-based Quantum Mechanics II Course
NSDL National Science Digital Library
Breinig, Marianne
This web site, authored by Marianne Breinig, is an entire web-based Quantum Mechanics II Course based at the University of Tennessee. It has instructional materials, in-class tutorials, simulations, links to other quantum resources, a discussion forum, homework assignments, and solutions. A schedule and syllabus are also included for easier implementation into a curriculum. Most of the tools on the website require a browser of Internet Explorer 4 or higher to function. This is a nice set of resources for students or instructors interested in physics.
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.
A Primer on Resonances in Quantum Mechanics
Rosas-Ortiz, Oscar; Fernandez-Garcia, Nicolas [Departamento de Fisica, Cinvestav, AP 14-740, 07000 Mexico DF (Mexico); Cruz y Cruz, Sara [Departamento de Fisica, Cinvestav, AP 14-740, 07000 Mexico DF (Mexico); Seccion de Estudios de Posgrado e Investigacion, UPIITA-IPN, Av IPN 2508, CP 07340, Mexico DF (Mexico)
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.
Vardi-Kilshtain, Alexandra; Doron, Dvir; Major, Dan Thomas
2013-06-25
Orotidine 5'-monophosphate (OMP) decarboxylase (ODCase) catalyzes the decarboxylation of OMP to uridine 5'-monophosphate (UMP). Numerous studies of this reaction have suggested a plethora of mechanisms including covalent addition, ylide or carbene formation, and concerted or stepwise protonation. Recent experiments and simulations present strong evidence for a direct decarboxylation mechanism, although direct comparison between experiment and theory is still lacking. In the current work we present hybrid quantum mechanics-molecular mechanics simulations that address the detailed decarboxylation mechanisms for OMP and 5-fluoro-OMP by ODCase. Multidimensional potentials of mean force are computed as functions of structural progress coordinates for the Methanobacterium thermoautotrophicum ODCase reaction: the decarboxylation reaction coordinate, an orbital rehybridization coordinate, and the proton transfer coordinate between Lys72 and the substrate. The computed free energy profiles are in accord with the available experimental data. To facilitate further direct comparison with experiment, we compute the kinetic isotope effects (KIEs) for the enzyme-catalyzed reactions using a mass-perturbation-based path-integral method. The computed KIE provide further support for a direct decarboxylation mechanism. In agreement with experiment, the data suggest a role for Lys72 in stabilizing the transition state in the catalysis of OMP and, to a somewhat lesser extent, in 5-fluoro-OMP. PMID:23692207
Emergence of Quantum Mechanics from a Sub-Quantum Statistical Mechanics
Gerhard Groessing
2013-04-12
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's group 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 Schr\\"odinger 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 wave functions 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" nonlocality.
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.
How to Teach the Postulates of Quantum Mechanics without Enigma.
ERIC Educational Resources Information Center
Teixeira-Dias, Jose J. C.
1983-01-01
Shows how a statistical approach can help students accept postulates of quantum mechanics. The approach, which also makes students aware of the philosophical/humanistic implications of quantum mechanics, involves the following sequence: (1) important experiments in quantum mechanics; (2) conventional statistical interpretation; (3) mathematical
Bicomplex Quantum Mechanics: I. The Generalized Schrodinger Equation
Rochon, Dominic
Bicomplex Quantum Mechanics: I. The Generalized SchrÂ¨odinger Equation D. Rochon1 and S. Tremblay2 D) #12;232 Bicomplex Quantum Mechanics: I. The Generalized ... D. Rochon & S. Tremblay Âˇ i0 i1 i2 j i0 i0 are commutative with some non-invertible elements situated on the "null cone". The extension of quantum mechanics
A Factor-Graph Representation of Probabilities in Quantum Mechanics
Loeliger, Hans-Andrea
A Factor-Graph Representation of Probabilities in Quantum Mechanics Hans-Andrea Loeliger ETH Zurich for statistical inference. So far, however, quantum mechanics (e.g., [8], [9]) has been standing apart. Despite categories. Indeed, it has often been emphasized that quantum mechanics is a generalization of probability
A Study of Modifications to Quantum Mechanics
NASA Astrophysics Data System (ADS)
Lewis, Zachary E.
In this work, the consequences of several modifications to quantum mechanics are examined. These modifications, motivated by string theory, fall into two categories: ones in which the canonical commutation relations between position and momentum are deformed and ones in which the space of states used are vector spaces over Galois fields instead of complex Hilbert spaces. The particular deformation of the canonical commutation relations used leads to a minimum value of the uncertainty in position which is interpreted as a minimum length scale. Both harmonic and anharmonic oscillators are studied in this framework with normalizable, positive energy eigenstates found in both cases. The quantum uncertainty relations and classical counterparts to these states are discussed. Creating modified quantum theories by replacing the Hilbert spaces of canonical quantum mechanics with vector spaces defined over several finite, Galois fields is accomplished. Correlation functions are calculated in these theories and the maximum values are shown to not behave as would be expected by the standard, Bell-like, bounding inequality theorems. The interpretations and implications of these theories are discussed.
Does quantum mechanics require non-locality?
Ghenadie N. Mardari
2014-10-29
Non-commutative properties of single quanta must violate the limit of Bell's theorem, but not the boundary of Tsirelson's theorem. This is a consequence of three basic principles: superposition (every quantum is in many states at the same time), correspondence (only the net state of interference is real), and uncertainty (conjugate variables have inversely proportional spectra). The two conditions have only been verified with entangled pairs of quanta. It is not possible to perform incompatible measurements on the same entity. Hence, the principles of quantum mechanics cannot be verified directly. At least one of them could be wrong. Though, as shown by EPR, this can only be true if non-locality is at work. In light of the latest developments in quantum theory, even that assumption is insufficient. Non-local effects are either unable to cross Bell's limit, or forced to violate Tsirelson's bound. New layers of hidden variables are required to maintain belief in action-at-a-distance, but the three principles cannot be rejected in any case. Therefore, quantum mechanics is immune to this challenge. The hypothesis of non-locality is superfluous.
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.
A Foundation Theory Of Quantum Mechanics
NASA Astrophysics Data System (ADS)
Mould, Richard A.
2006-06-01
The nRules are empirical regularities that were discovered in macroscopic situations where the outcome is known. When they are projected theoretically into the microscopic domain they predict a novel ontology including the frequent collapse of an atomic wave function, thereby defining an nRule based foundation theory. Future experiments can potentially discriminate between this and other foundation theories of (non-relativistic) quantum mechanics. Important features of the nRules are: (1) they introduce probability through probability current rather than the Born rule, (2) they are valid independent of size (micro or macroscopic), (3) they apply to individual trials as well as to ensembles of trials. (4) they allow all observers to be continuously included in the system without ambiguity, (5) they account for the collapse of the wave function without introducing new or using old physical constants, and (6) in dense environments they provide a high frequency of stochastic localizations of quantum mechanical objects.
Quantum Mechanics, Gravity, and the Multiverse
Yasunori Nomura
2012-07-30
The discovery of accelerating expansion of the universe has led us to take the dramatic view that our universe may be one of the many universes in which low energy physical laws take different forms: the multiverse. I explain why/how this view is supported both observationally and theoretically, especially by string theory and eternal inflation. I then describe how quantum mechanics plays a crucial role in understanding the multiverse, even at the largest distance scales. The resulting picture leads to a revolutionary change of our view of spacetime and gravity, and completely unifies the paradigm of the eternally inflating multiverse with the many worlds interpretation of quantum mechanics. The picture also provides a solution to a long-standing problem in eternal inflation, called the measure problem, which I briefly describe.
Quantum Mechanics, Gravity, and the Multiverse
Nomura, Yasunori
2012-01-01
The discovery of accelerating expansion of the universe has led us to take the dramatic view that our universe may be one of the many universes in which low energy physical laws take different forms: the multiverse. I explain why/how this view is supported both observationally and theoretically, especially by string theory and eternal inflation. I then describe how quantum mechanics plays a crucial role in understanding the multiverse, even at the largest distance scales. The resulting picture leads to a revolutionary change of our view of spacetime and gravity, and completely unifies the paradigm of the eternally inflating multiverse with the many worlds interpretation of quantum mechanics. The picture also provides a solution to a long-standing problem in eternal inflation, called the measure problem, which I briefly describe.
Quantum Mechanics, Gravity, and the Multiverse
NASA Astrophysics Data System (ADS)
Nomura, Yasunori
2012-04-01
The discovery of accelerating expansion of the universe has led us to take the dramatic view that our universe may be one of the many universes in which low energy physical laws take different forms: the multiverse. I explain why/how this view is supported both observationally and theoretically, especially by string theory and eternal inflation. I then describe how quantum mechanics plays a crucial role in understanding the multiverse, even at the largest distance scales. The resulting picture leads to a revolutionary change of our view of spacetime and gravity, and completely unifies the paradigm of the eternally inflating multiverse with the many worlds interpretation of quantum mechanics. The picture also provides a solution to a long-standing problem in eternal inflation, called the measure problem, which I briefly describe.
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.
The preparation of states in quantum mechanics
Juerg Froehlich; Baptiste Schubnel
2014-09-28
The important problem of how to prepare a quantum mechanical system, $S$, in a specific initial state of interest - e.g., for the purposes of some experiment - is addressed. Three distinct methods of state preparation are described. One of these methods has the attractive feature that it enables one to prepare $S$ in a preassigned initial state with certainty; i.e., the probability of success in preparing $S$ in a given state is unity. This method relies on coupling $S$ to an open quantum-mechanical environment, $E$, in such a way that the dynamics of $S \\vee E$ pulls the state of $S$ towards an "attractor", which is the desired initial state of $S$. This method is analyzed in detail.
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 'spectral incompatibility'. We develop further insight into the concepts involved in these two theorems by investigating a special quantum mechanical experiment first described by David Albert. We review the Einstein-Podolsky-Rosen paradox, Bell's theorem, and Bell's later argument that these imply that quantum mechanics is irreducibly nonlocal. The paradox of Einstein, Podolsky, and Rosen was generalized by Erwin Schrodinger in the same paper where his famous 'cat paradox' appeared. We show that Schrodinger's conclusions can be derived using a simpler argument-one which makes clear the relationship between the quantum state and the 'perfect correlations' exhibited by the system. We use Schrodinger's EPR analysis to derive a wide variety of new quantum nonlocality proofs. These proofs share two important features with that of Greenberger, Horne, and Zeilinger. First, they are of a deterministic character, i.e., they are 'nonlocality without inequalities' proofs. Second, the quantum nonlocality results we develop may be experimentally verified so that one need only observe the 'perfect correlations' between the appropriate observables. This latter feature serves to contrast these proofs with EPR/Bell nonlocality, the laboratory confirmation of which demands not only the observation of perfect correlations, but also the observations required to test whether 'Bell's inequality' is violated. The 'Schrodinger nonlocality' proofs we give differ from the GHZ proof in that they apply to two-component composite systems, while the latter involves a composite system of at least three-components. In addition, some of the Schrodinger proofs involve classes of observables larger than that addressed in the GHZ proof. (Abstract shortened by UMI.)
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.
A tossed coin as quantum mechanical object
Alexander M. Soiguine
2014-08-28
Comprehensive and physically consistent model of a tossed coin is presented in terms of geometric algebra. The model clearly shows that there is nothing elementary particle specific in the half-spin quantum mechanical formalism. It also demonstrates what really is behind this formalism, feasibly reveals the probabilistic meaning of wave function and shows that arithmetic of packed objects, namely wave functions and Pauli matrices, reduces the amount of available information.
Chiral quantum mechanics (CQM) for antihydrogen systems
G. Van Hooydonk
2005-12-03
A first deception of QM on antiH already appears in one-center integrals for two-center systems (G. Van Hooydonk, physics/0511115). In reality, full QM is a theory for chiral systems but the QM establishment was wrong footed with a permutation of reference frames. With chiral quantum mechanics (CQM), the theoretical ban on natural antiH must be lifted as soon as possible.
Quantum mechanical spectral engineering by scaling intertwining
D. J. Fernandez C.; H. C. Rosu
2001-08-22
Using the concept of spectral engineering we explore the possibilities of building potentials with prescribed spectra offered by a modified intertwining technique involving operators which are the product of a standard first-order intertwiner and a unitary scaling. In the same context we study the iterations of such transformations finding that the scaling intertwining provides a different and richer mechanism in designing quantum spectra with respect to that given by the standard intertwining
Modern Quantum Mechanics Experiments for Undergraduates
NSDL National Science Digital Library
Beck, Mark
Authored by Mark Beck of Whitman College's Department of Physics, this site provides information about simplified quantum mechanics experiments such as the Grangier experiment and single photon interference. Included are a general description, an overview, course materials, experiments, external links and notes. Each experiment or lesson provides instructions and other need information such as images, charts or graphs. This series of resources could be used to enhance or create curricula in the field.
Collocation method for fractional quantum mechanics
Amore, Paolo; Hofmann, Christoph P.; Saenz, Ricardo A. [Facultad de Ciencias, CUICBAS, Universidad de Colima, Bernal Diaz del Castillo 340, Colima, Colima (Mexico); Fernandez, Francisco M. [INIFTA (Conicet, UNLP), Division Quimica Teorica, Diagonal 113 y 64 S/N, Sucursal 4, Casilla de correo 16, 1900 La Plata (Argentina)
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.
Physical Interpretations of Nilpotent Quantum Mechanics
Peter Rowlands
2010-04-09
Nilpotent quantum mechanics provides a powerful method of making efficient calculations. More importantly, however, it provides insights into a number of fundamental physical problems through its use of a dual vector space and its explicit construction of vacuum. Physical interpretation of the nilpotent formalism is discussed with respect to boson and baryon structures, the mass-gap problem, zitterbewgung, Berry phase, renormalization, and related issues.
Hierarchy of temporal correlations in quantum mechanics
Shiladitya Mal; Archan S. Majumdar; Dipankar Home
2015-10-02
Temporal steering and violation of the Leggett-Garg inequality are two different ways of probing the violation of macro-realistic assumptions in quantum mechanics. It is shown here that under unitary evolution and projective measurements the two types of temporal correlations lead to similar results. However, their inequivalence is exhibited by formulating a task of secure key generation with different levels of trust on the devices. We further demonstrate the hierarchy between them by employing either generalized measurements, or noisy evolution.
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}.
Failure of Standard Quantum Mechanics for the Description of Compound Quantum Entities
Aerts, Diederik
Failure of Standard Quantum Mechanics for the Description of Compound Quantum Entities Diederik for the description of compound quantum entities. International Journal of Theoretical Physics, 43, pp. 251264 1 #12
Bohmian mechanics in relativistic quantum mechanics, quantum field theory and string theory
H. Nikolic
2006-10-12
I present a short overview of my recent achievements on the Bohmian interpretation of relativistic quantum mechanics, quantum field theory and string theory. This includes the relativistic-covariant Bohmian equations for particle trajectories, the problem of particle creation and destruction, the Bohmian interpretation of fermionic fields and the intrinsically Bohmian quantization of fields and strings based on the De Donder-Weyl covariant canonical formalism.
Bhomian Mechanics vs. Standard Quantum Mechanics: a Difference in Experimental Predictions
Artur Szczepanski
2010-02-08
Standard Quantum Mechanics (QM) predicts an anti-intuitive fenomenon here referred to as "quantum autoscattering", which is excluded by Bhomian Mechanics. The scheme of a gedanken experiment testing the QM prediction is briefly discussed.
Quantum groups, coherent states, squeezing and lattice quantum mechanics
E. Celeghini; S. De Martino; S. De Siena; M. Rasetti; G. Vitiello
1996-04-04
By resorting to the Fock--Bargmann representation, we incorporate the quantum Weyl--Heisenberg algebra, $q$-WH, into the theory of entire analytic functions. The $q$--WH algebra operators are realized in terms of finite difference operators in the $z$ plane. In order to exhibit the relevance of our study, several applications to different cases of physical interest are discussed: squeezed states and the relation between coherent states and theta functions on one side, lattice quantum mechanics and Bloch functions on the other, are shown to find a deeper mathematical understanding in terms of $q$-WH. The r\\^ole played by the finite difference operators and the relevance of the lattice structure in the completeness of the coherent states system suggest that the quantization of the WH algebra is an essential tool in the physics of discretized (periodic) systems.
To Principles of Quantum Mechanics Development
Dmitri Yerchuck; Alla Dovlatova; Felix Borovik; Yauhen Yerchak; Vyacheslav Stelmakh
2014-07-15
New insight to the principles of the quantum physics development is given. The correct ways for the construction of new versions of quantum mechanics on the second main postulate base are discussed. The conclusion on the status of the second main postulate is given. Its formulation in all textbooks has to be represented in the form of statement, since the hypothesis of Schr\\"odinger on the existance of the field scalar function, being to be observable quantity, just charge density, is strictly proved for the case of EM-field, the role of which is argued to be decisive for the dynamics of the atomic systems. It is shown, that the field scalar function, being to be the function the only of coordinates and time, actually describes the state of the system. The second main postulate in Schr\\"odinger formulation is mathematically strictly grounded, but in the popular probabilistic form used in modern textbooks on quantum theory it cannot be proved. The probabilistic theatise, proposed by Born is true in a number of special cases, quite correctly indicated by Dirac. The possible ways of the development of quantum theory, based on clear understanding of the origin of corpuscular-wave dualism are analysed.
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.
An approach to nonstandard quantum mechanics
Andreas Raab
2006-12-27
We use nonstandard analysis to formulate quantum mechanics in hyperfinite-dimensional spaces. Self-adjoint operators on hyperfinite-dimensional spaces have complete eigensets, and bound states and continuum states of a Hamiltonian can thus be treated on an equal footing. We show that the formalism extends the standard formulation of quantum mechanics. To this end we develop the Loeb-function calculus in nonstandard hulls. The idea is to perform calculations in a hyperfinite-dimensional space, but to interpret expectation values in the corresponding nonstandard hull. We further apply the framework to non-relativistic quantum scattering theory. For time-dependent scattering theory, we identify the starting time and the finishing time of a scattering experiment, and we obtain a natural separation of time scales on which the preparation process, the interaction process, and the detection process take place. For time-independent scattering theory, we derive rigorously explicit formulas for the M{\\o}ller wave operators and the S-Matrix.
Quantum mechanism helps agents combat "bad" social choice rules
Haoyang Wu
2011-04-22
Quantum strategies have been successfully applied to game theory for years. However, as a reverse problem of game theory, the theory of mechanism design is ignored by physicists. In this paper, the theory of mechanism design is generalized to a quantum domain. The main result is that by virtue of a quantum mechanism, agents who satisfy a certain condition can combat "bad" social choice rules instead of being restricted by the traditional mechanism design theory.
Adaptive Perturbation Theory I: Quantum Mechanics
Weinstein, Marvin; /SLAC
2005-10-19
Adaptive perturbation is a new method for perturbatively computing the eigenvalues and eigenstates of quantum mechanical Hamiltonians that heretofore were not believed to be treatable by such methods. The novel feature of adaptive perturbation theory is that it decomposes a given Hamiltonian, H, into an unperturbed part and a perturbation in a way which extracts the leading non-perturbative behavior of the problem exactly. This paper introduces the method in the context of the pure anharmonic oscillator and then goes on to apply it to the case of tunneling between both symmetric and asymmetric minima. It concludes with an introduction to the extension of these methods to the discussion of a quantum field theory. A more complete discussion of this issue will be given in the second paper in this series, and it will show how to use the method of adaptive perturbation theory to non-perturbatively extract the structure of mass, wavefunction and coupling constant renormalization.
Quantum Mechanics of a Rotating Billiard
Nandan Jha; Sudhir R. Jain
2014-06-12
Integrability of a square billiard is spontaneously broken as it rotates about one of its corners. The system becomes quasi-integrable where the invariant tori are broken with respect to a certain parameter, $\\lambda = 2E/\\omega^{2}$ where E is the energy of the particle inside the billiard and $\\omega$ is the angular frequency of rotation of billiard. We study the system classically and quantum mechanically in view of obtaining a correspondence in the two descriptions. Classical phase space in Poincar\\'{e} surface of section shows transition from regular to chaotic motion as the parameter $\\lambda$ is decreased. In the Quantum counterpart, the spectral statistics shows a transition from Poisson to Wigner distribution as the system turns chaotic with decrease in $\\lambda$. The wavefunction statistics however show breakdown of time-reversal symmetry as $\\lambda$ decreases.
Quantum Mechanics of a Rotating Billiard
NASA Astrophysics Data System (ADS)
Jha, Nandan; Jain, Sudhir R.
Integrability of a square billiard is spontaneously broken as it rotates about one of its corners. The system becomes quasi-integrable where the invariant tori are broken with respect to a certain parameter, ? = 2E/? 2 where E is the energy of the particle inside the billiard and ? is the angular frequency of rotation of billiard. We study the system classically and quantum mechanically in view of obtaining a correspondence in the two descriptions. Classical phase space in Poincaré surface of section shows transition from regular to chaotic motion as the parameter ? is decreased. In the Quantum counterpart, the spectral statistics shows a transition from Poisson to Wigner distribution as the system turns chaotic with decrease in ? . The wavefunction statistics however show breakdown of time-reversal symmetry as ? decreases.
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 embedding field in each fragment calculation and two-body interaction energy correction on top of the MFCC approach, the EE-GMFCC method is capable of accurately reproducing the QM molecular properties (such as the dipole moment, electron density, and electrostatic potential), the total energy, and the electrostatic solvation energy from full system calculations for proteins. On the other hand, the AF-QM/MM method was used for the efficient QM calculation of protein nuclear magnetic resonance (NMR) parameters, including the chemical shift, chemical shift anisotropy tensor, and spin-spin coupling constant. In the AF-QM/MM approach, each amino acid and all the residues in its vicinity are automatically assigned as the QM region through a distance cutoff for each residue-centric QM/MM calculation. Local chemical properties of the central residue can be obtained from individual QM/MM calculations. The AF-QM/MM approach precisely reproduces the NMR chemical shifts of proteins in the gas phase from full system QM calculations. Furthermore, via the incorporation of implicit and explicit solvent models, the protein NMR chemical shifts calculated by the AF-QM/MM method are in excellent agreement with experimental values. The applications of the AF-QM/MM method may also be extended to more general biological systems such as DNA/RNA and protein-ligand complexes. PMID:24851673
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
Y. C. Huang; F. C. Ma; N. Zhang
2005-06-13
Classical statistical average values are generally generalized to average values of quantum mechanics, it is discovered that quantum mechanics is direct generalization of classical statistical mechanics, and we generally deduce both a new general continuous eigenvalue equation and a general discrete eigenvalue equation in quantum mechanics, and discover that a eigenvalue of quantum mechanics is just an extreme value of an operator in possibility distribution, the eigenvalue f is just classical observable quantity. A general classical statistical uncertain relation is further given, the general classical statistical uncertain relation is generally generalized to quantum uncertainty principle, the two lost conditions in classical uncertain relation and quantum uncertainty principle, respectively, are found. We generally expound the relations among uncertainty principle, singularity and condensed matter stability, discover that quantum uncertainty principle prevents from the appearance of singularity of the electromagnetic potential between nucleus and electrons, and give the failure conditions of quantum uncertainty principle. Finally, we discover that the classical limit of quantum mechanics is classical statistical mechanics, the classical statistical mechanics may further be degenerated to classical mechanics, and we discover that only saying that the classical limit of quantum mechanics is classical mechanics is mistake. As application examples, we deduce both Shrodinger equation and state superposition principle, deduce that there exist decoherent factor from a general mathematical representation of state superposition principle, and the consistent difficulty between statistical interpretation of quantum mechanics and determinant property of classical mechanics is overcome.
Probability Representation of Quantum Mechanics: Comments and Bibliography
V. I. Man'ko; O. V. Pilyavets; V. G. Zborovskii
2006-10-17
The probability representation of states in standard quantum mechanics where the quantum states are associated with fair probability distributions (instead of wave function or density matrix) is shortly commented and bibliography related to the probability representation is given.
Modified Noether theorem and arrow of time in quantum mechanics
NASA Astrophysics Data System (ADS)
Asadov, V. V.; Kechkin, O. V.
2010-06-01
Relativistic quantum mechanics is presented with modified Noether theorem. It was shown that Noether charges are related with thermodynamic potentials in such scheme. Broken symmetries generated by thermodynamic mode lead to gravity appearance as effective quantum field.
5.74 Introductory Quantum Mechanics II, Spring 2005
Tokmakoff, Andrei
Time-dependent quantum mechanics and spectroscopy. Topics covered include perturbation theory, two-level systems, light-matter interactions, relaxation in quantum systems, correlation functions and linear response theory, ...
Lecture Script: Introduction to Computational Quantum Mechanics
Roman Schmied
2015-06-05
This document is the lecture script of a one-semester course taught at the University of Basel in the Fall semesters of 2012 and 2013 and in the Spring semester of 2015. It is aimed at advanced students of physics who are familiar with the concepts and notations of quantum mechanics. Quantum mechanics lectures can often be separated into two classes. In the first class you get to know Schroedinger's equation and find the form and dynamics of simple physical systems (square well, harmonic oscillator, hydrogen atom); most calculations are analytic and inspired by calculations originally done in the 1920s and 1930s. In the second class you learn about large systems such as molecular structures, crystalline solids, or lattice models; these calculations are usually so complicated that it is difficult for the student to understand them in all detail. This lecture tries to bridge the gap between simple analytic calculations and complicated large-scale computations. We will revisit most of the problems encountered in introductory quantum mechanics, focusing on computer implementations for finding analytical as well as numerical solutions and their visualization. Most of these calculations are too complicated to be done by hand. Even relatively simple problems, such as two interacting particles in a one-dimensional trap, do not have analytic solutions and require the use of computers for their solution and visualization. More complex problems scale exponentially with the number of degrees of freedom, and make the use of large computer simulations unavoidable. The course is taught using the Mathematica programming language; however, the concepts presented are readily translated to any other programming language.
The Multiverse Interpretation of Quantum Mechanics
Raphael Bousso; Leonard Susskind
2011-07-22
We argue that the many-worlds of quantum mechanics and the many worlds of the multiverse are the same thing, and that the multiverse is necessary to give exact operational meaning to probabilistic predictions from quantum mechanics. Decoherence - the modern version of wave-function collapse - is subjective in that it depends on the choice of a set of unmonitored degrees of freedom, the "environment". In fact decoherence is absent in the complete description of any region larger than the future light-cone of a measurement event. However, if one restricts to the causal diamond - the largest region that can be causally probed - then the boundary of the diamond acts as a one-way membrane and thus provides a preferred choice of environment. We argue that the global multiverse is a representation of the many-worlds (all possible decoherent causal diamond histories) in a single geometry. We propose that it must be possible in principle to verify quantum-mechanical predictions exactly. This requires not only the existence of exact observables but two additional postulates: a single observer within the universe can access infinitely many identical experiments; and the outcome of each experiment must be completely definite. In causal diamonds with finite surface area, holographic entropy bounds imply that no exact observables exist, and both postulates fail: experiments cannot be repeated infinitely many times; and decoherence is not completely irreversible, so outcomes are not definite. We argue that our postulates can be satisfied in "hats" (supersymmetric multiverse regions with vanishing cosmological constant). We propose a complementarity principle that relates the approximate observables associated with finite causal diamonds to exact observables in the hat.
Quantum selfish gene (biological evolution in terms of quantum mechanics)
Yuri I. Ozhigov
2013-12-07
I propose to treat the biological evolution of genoms by means of quantum mechanical tools. We start with the concept of meta- gene, which specifies the "selfish gene" of R.Dawkins. Meta- gene encodes the abstract living unity, which can live relatively independently of the others, and can contain a few real creatures. Each population of living creatures we treat as the wave function on meta- genes, which module squared is the total number of creatures with the given meta-gene, and the phase is the sum of "aspirations" to change the classical states of meta- genes. Each individual life thus becomes one of possible outcomes of the virtual quantum measurement of this function. The evolution of genomes is described by the unitary operator in the space of psi-functions or by Kossovsky-Lindblad equation in the case of open biosystems. This operator contains all the information about specific conditions under which individuals are, and how "aspirations" of their meta- genes may be implemented at the biochemical level. We show the example of quantum description of the population with two parts of meta-gene: "wolves" and "deer", which can be simultaneously in the same abstract living unity. "Selfish gene" reconciled with the notion of individuality of alive beings that gives possibility to consider evolutionary scenarios and their possible physical causes from the single position.
Geometric phase in supersymmetric quantum mechanics
NASA Astrophysics Data System (ADS)
Pedder, Chris; Sonner, Julian; Tong, David
2008-01-01
We explore the geometric phase in N=(2,2) supersymmetric quantum mechanics. The Witten index ensures the existence of degenerate ground states, resulting in a non-Abelian Berry connection. We exhibit a nonrenormalization theorem which prohibits the connection from receiving perturbative corrections. However, we show that it does receive corrections from BPS instantons. We compute the one-instanton contribution to the Berry connection for the massive CP1 sigma-model as the potential is varied. This system has two ground states and the associated Berry connection is the smooth SU(2) t Hooft-Polyakov monopole.
Counting Trees in Supersymmetric Quantum Mechanics
Cordova, Clay
2015-01-01
We study the supersymmetric ground states of the Kronecker model of quiver quantum mechanics. This is the simplest quiver with two gauge groups and bifundamental matter fields, and appears universally in four-dimensional N=2 systems. The ground state degeneracy may be written as a multi-dimensional contour integral, and the enumeration of poles can be simply phrased as counting bipartite trees. We solve this combinatorics problem, thereby obtaining exact formulas for the degeneracies of an infinite class of models. We also develop an algorithm to compute the angular momentum of the ground states, and present explicit expressions for the refined indices of theories where one rank is small.
Quantum mechanical calculations to chemical accuracy.
Bauschlicher, C W; Langhoff, S R
1991-10-18
Full configuraton-interaction (FCI) calculations have given an unambiguous standard by which the accuracy of theoretical approaches of incorporating electron correlation into molecular structure calculations can be judged. In addition, improvements in vectorization of programs, computer technology, and algorithms now permit a systematic study of the convergence of the atomic orbital (or so-called one-particle) basis set. These advances are discussed and some examples of the solution of chemical problems by quantum mechanical calculations are given to illustrate the accuracy of current techniques. PMID:17742225
Wigner Measures in Noncommutative Quantum Mechanics
C. Bastos; N. C. Dias; J. N. Prata
2009-07-25
We study the properties of quasi-distributions or Wigner measures in the context of noncommutative quantum mechanics. In particular, we obtain necessary and sufficient conditions for a phase-space function to be a noncommutative Wigner measure, for a Gaussian to be a noncommutative Wigner measure, and derive certain properties of the marginal distributions which are not shared by ordinary Wigner measures. Moreover, we derive the Robertson-Schr\\"odinger uncertainty principle. Finally, we show explicitly how the set of noncommutative Wigner measures relates to the sets of Liouville and (commutative) Wigner measures.
Improved lattice actions for supersymmetric quantum mechanics
Sebastian Schierenberg; Falk Bruckmann
2012-10-19
We analyze the Euclidean version of supersymmetric quantum mechanics on the lattice by means of a numerical path integral. We consider two different lattice derivatives and improve the actions containing them with respect to supersymmetry by systematically adding interaction terms with non-zero extent. To quantize this improvement, we measure boson and fermion masses and Ward identities for the naive as well as the improved models. The masses are degenerate in all models, but the magnitude of the Ward identities decreases significantly for both derivative operators using the improved actions. This is a clear sign that the breaking of supersymmetry due to lattice artifacts is reduced.
Non-representative quantum mechanical weak values
B. E. Y. Svensson
2015-03-06
The operational definition of a weak value for a quantum mechanical system involves the limit of the weak measurement strength tending to zero. I study how this limit compares to the situation for the undisturbed (no weak measurement) system. Under certain conditions, which I investigate, this limit is discontinuous in the sense that it does not merge smoothly to the Hilbert space description of the undisturbed system. Hence, in these discontinuous cases, the weak value does not represent the undisturbed system. As a result, conclusions drawn from such weak values regarding the properties of the studied system cannot be upheld. Examples are given.
Super classical quantum mechanics: The best interpretation of nonrelativistic quantum mechanics
NASA Astrophysics Data System (ADS)
Lamb, Willis E.
2001-04-01
It has been shown that Newtonian classical mechanics (NCM) suffers from several kinds of chaotic indeterminacies. That means, a large set of problems treated with NCM gives results which are in wild disagreement with observation. In the present paper, these shortcomings are repaired in a simple, obvious, and essentially unique manner. The NCM theory is thereby transformed into a new theory which is fully equivalent to the Heisenberg, Schrödinger, and Dirac nonrelativistic quantum mechanics, with the vital addition of Born's probabilistic interpretation of the wave function built in from the start. I call this new theory "super classical quantum mechanics" (SCQM). Using Ehrenfest's theorem of 1927, the classical limit of the new theory, SCQM, is seen to give exactly the results expected of the repaired Newtonian theory of classical mechanics.
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.
Quantum Mechanics associated with a Finite Group
Robert W. Johnson
2006-04-20
I describe, in the simplified context of finite groups and their representations, a mathematical model for a physical system that contains both its quantum and classical aspects. The physically observable system is associated with the space containing elements fxf for f an element in the regular representation of a given finite group G. The Hermitian portion of fxf is the Wigner distribution of f whose convolution with a test function leads to a mathematical description of the quantum measurement process. Starting with the Jacobi group that is formed from the semidirect product of the Heisenberg group with its automorphism group SL(2,F{N}) for N an odd prime number I show that the classical phase space is the first order term in a series of subspaces of the Hermitian portion of fxf that are stable under SL(2,F{N}). I define a derivative that is analogous to a pseudodifferential operator to enable a treatment that parallels the continuum case. I give a new derivation of the Schrodinger-Weil representation of the Jacobi group. Keywords: quantum mechanics, finite group, metaplectic. PACS: 03.65.Fd; 02.10.De; 03.65.Ta.
Stainless steel optimization from quantum mechanical calculations
NASA Astrophysics Data System (ADS)
Vitos, Levente; Korzhavyi, Pavel A.; Johansson, Börje
2003-01-01
Alloy steel design has always faced a central problem: designing for a specific property very rarely produces a simultaneous significant improvement in other properties. For instance, it is difficult to design a material that combines high values of two of the most important mechanical characteristics of metals, hardness and ductility. Here we use the most recent quantum theories of random alloys to address a similar problem in the design of austenitic stainless steels, namely, to combine high mechanical characteristics with good resistance against localized corrosion. We show that an optimal combination of these basic properties can be achieved in alloys within the compositional range of commercial stainless steels. We predict, first, that Fe58Cr18Ni24 alloys possess an intermediate hardness combined with improved ductility and excellent corrosion resistance, and, second, that osmium and iridium alloying additions will further improve the basic properties of this outstanding class of alloy steels.
Mechanical momentum in nonequilibrium quantum electrodynamics
Michel de Haan
2006-10-23
The reformulation of field theory in which self-energy processes are no longer present [Annals of Physics, {\\bf311} (2004), 314.], [ Progr. Theor. Phys., {\\bf 109} (2003), 881.], [Trends in Statistical Physics {\\bf 3} (2000), 115.] provides an adequate tool to transform Swinger-Dyson equations into a kinetic description outside any approximation scheme. Usual approaches in quantum electrodynamics (QED) are unable to cope with the mechanical momentum of the electron and replace it by the canonical momentum. The use of that unphysical momentum is responsible for the divergences that are removed by the renormalization procedure in the $S$-matrix theory. The connection between distribution functions in terms of the canonical and those in terms of the mechanical momentum is now provided by a dressing operator [Annals of Physics, {\\bf314} (2004), 10] that allows the elimination of the above divergences, as the first steps are illustrated here.
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
On predictions in retro-causal interpretations of quantum mechanics
Baigrie, Brian S.
On predictions in retro-causal interpretations of quantum mechanics Joseph Berkovitz a,b,Ă a IHPST mechanics Retro-causal interpretations Causal loops Probabilities Causality Predictions a b s t r a c that they undergo at a later time. Retro-causal interpretations of quantum mechanics postulate backward influences
Realism-Completeness-Universality interpretation of quantum mechanics
Petr Hajicek
2015-09-18
The aim of the book is to give a consequent and mathematical formulation to the interpretation of quantum mechanics that is often met, mostly in some rough and naive form, among practical physicists. In this way, not quite obvious consequences of standard quantum mechanics are derived that may look quite different from what is usually written in textbooks. In addition, some truly new ideas are introduced concerning quantum models of classical properties as well as quantum theory of measurement. Such ideas are necessary to make the interpretation self-consistent. The book ought to be accessible to students of theoretical physics that finished the standard course of quantum mechanics.
Formulation, Interpretation and Application of non-Commutative Quantum Mechanics
F G Scholtz; L Gouba; A Hafver; C M Rohwer
2008-12-15
In analogy with conventional quantum mechanics, non-commutative quantum mechanics is formulated as a quantum system on the Hilbert space of Hilbert-Schmidt operators acting on non-commutative configuration space. It is argued that the standard quantum mechanical interpretation based on Positive Operator Valued Measures, provides a sufficient framework for the consistent interpretation of this quantum system. The implications of this formalism for rotational and time reversal symmetry are discussed. The formalism is applied to the free particle and harmonic oscillator in two dimensions and the physical signatures of non commutativity are identified.
Kinetic and electrostatic energies in quantum mechanics
Yuri Kornyushin
2009-08-07
A concept of kinetic energy in quantum mechanics is analyzed. Kinetic energy is a non-zero positive value in many cases of bound states, when a wave function is a real-valued one and there are no visible motion and flux. This can be understood, using expansion of the wave function into Fourier integral, that is, on the basis of virtual plane waves. The ground state energy of a hydrogen atom is calculated in a special way, regarding explicitly all the terms of electrostatic and kinetic energies. The correct values of the ground state energy and the radius of decay are achieved only when the electrostatic energies of the electron and the proton (self-energies) are not taken into account. This proves again that self-action should be excluded in quantum mechanics. A model of a spherical ball with uniformly distributed charge of particles is considered. It is shown that for a neutral ball (with compensated electric charge) the electrostatic energy is a non-zero negative value in this model. This occurs because the self-energy of the constituting particles should be subtracted. So it shown that the energy of the electric field does not have to be of a positive value in any imaginable problem.
A local theory of Quantum Mechanics
Carlos Lopez
2015-04-26
It is shown that Quantum Mechanics is ambiguous when predicting relative frequencies for an entangled system if the measurements of both subsystems are performed in spatially separated events. This ambiguity gives way to unphysical consequences: the projection rule could be applied in one or the other temporal(?) order of measurements (being non local in any case), but symmetry of the roles of both subsystems would be broken. An alternative theory is presented in which this ambiguity does not exist. Observable relative frequencies differ from those of orthodox Quantum Mechanics, and a {\\it gendaken} experiment is proposed to falsify one or the other theory. In the alternative theory, each subsystem has an individual state in its own Hilbert space, and the total system state is direct product (rank one) of both, so there is no entanglement. Correlation between subsystems appears through a hidden label that prescribes the output of arbitrary hypothetical measurements. Measurement is treated as a usual reversible interaction, and this postulate allows to determine relative frequencies when the value of a magnitude is known without in any way perturbing the system, by measurement of the correlated companion. It is predicted the existence of an accompanying system, the de Broglie wave, introduced in order to preserve the action reaction principle in indirect measurements, when there is no interaction of detector and particle. Some action on the detector, different from the one cause by a particle, should be observable.
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.
A bilocal picture of quantum mechanics
NASA Astrophysics Data System (ADS)
Withers, L. P., Jr.; Narducci, F. A.
2015-04-01
A new, bilocal picture of quantum mechanics is developed. We show that Borns rule supports a virtual probability for a particle to arrive, as a wave, at any two locations (but no more). We discuss two ways to implement twin detectors suitable for detecting bilocal arrivals. The bilocal picture sheds light on currents in quantum mechanics. We find there are two types of bilocal current density, whose polar form and related mean velocities are given. In the bilocal context, the definitions of both current types simplify. In the unilocal case, the two types become the usual current and a fluctuation current. Their respective mean velocity fields are the usual de BroglieMadelungBohm velocity and the imaginary (osmotic) velocity. We obtain a new, probabilistic Schrödinger equation for the bilocal probability by itself, solve the example of a free particle, develop the dyadic stationary states, and find that the von Neumann equation for time-varying density of states follows directly from the new equation. We also show how to include the electromagnetic potentials in this probabilistic Schrödinger equation.
Philosophy of Quantum Mechanics Quantum theory is arguably the most accurate scientific theory ever
Callender, Craig
of a quantum world has been hotly disputed since the theorys inception. Many very distinct models of a quantum of many worlds, single worlds, many minds, single minds, etc. Now there are two recent interpretations1 PHIL 245: Philosophy of Quantum Mechanics Quantum theory is arguably the most accurate scientific
Tulsi Dass
2006-12-29
Supmech, an algebraic scheme of mechanics integrating noncommutative symplectic geometry and noncommutative probability, subsumes quantum and classical mechanics and permits consistent treatment of interaction of quantum and classical systems. Quantum measurements are treated in this framework; the von Neumann reduction rule (generally postulated) is derived and interpreted in physical terms.
Quantum selfish gene (biological evolution in terms of quantum mechanics)
Ozhigov, Yuri I
2014-01-01
I propose to treat the biological evolution of genoms by means of quantum mechanical tools. We start with the concept of meta- gene, which specifies the "selfish gene" of R.Dawkins. Meta- gene encodes the abstract living unity, which can live relatively independently of the others, and can contain a few real creatures. Each population of living creatures we treat as the wave function on meta- genes, which module squared is the total number of creatures with the given meta-gene, and the phase is the sum of "aspirations" to change the classical states of meta- genes. Each individual life thus becomes one of possible outcomes of the virtual quantum measurement of this function. The evolution of genomes is described by the unitary operator in the space of psi-functions or by Kossovsky-Lindblad equation in the case of open biosystems. This operator contains all the information about specific conditions under which individuals are, and how "aspirations" of their meta- genes may be implemented at the biochemical lev...
Swails, Jason; Zhu, Tong; He, Xiao; Case, David A
2015-10-01
We evaluate the performance of the automated fragmentation quantum mechanics/molecular mechanics approach (AF-QM/MM) on the calculation of protein and nucleic acid NMR chemical shifts. The AF-QM/MM approach models solvent effects implicitly through a set of surface charges computed using the Poisson-Boltzmann equation, and it can also be combined with an explicit solvent model through the placement of water molecules in the first solvation shell around the solute; the latter substantially improves the accuracy of chemical shift prediction of protons involved in hydrogen bonding with solvent. We also compare the performance of AF-QM/MM on proteins and nucleic acids with two leading empirical chemical shift prediction programs SHIFTS and SHIFTX2. Although the empirical programs outperform AF-QM/MM in predicting chemical shifts, the differences are in some cases small, and the latter can be applied to chemical shifts on biomolecules which are outside the training set employed by the empirical programs, such as structures containing ligands, metal centers, and non-standard residues. The AF-QM/MM described here is implemented in version 5 of the SHIFTS software, and is fully automated, so that only a structure in PDB format is required as input. PMID:26232926
Quantum mechanics without the projection postulate and its realistic interpretation
D. Dieks
1989-01-01
It is widely held that quantum mechanics is the first scientific theory to present scientifically internal, fundamental difficulties for a realistic interpretation (in the philosophical sense). The standard (Copenhagen) interpretation of the quantum theory is often described as the inevitable instrumentalistic response. It is the purpose of the present article to argue that quantum theory doesnot present fundamental new problems
Quantum Hypothesis Testing Non-Equilibrium Statistical Mechanics
Paris-Sud XI, Université de
Quantum Hypothesis Testing and Non-Equilibrium Statistical Mechanics V. Jaksi´c1 , Y. Ogata2 , C the mathematical theory of quantum hypothesis testing to the general W -algebraic setting and explore its relation deviation principle for the full counting statistics of entropy flow to quantum hypothesis testing
Quantum Hypothesis Testing and Non-Equilibrium Statistical Mechanics
V. Jaksic; Y. Ogata; C. -A. Pillet; R. Seiringer
2012-07-16
We extend the mathematical theory of quantum hypothesis testing to the general $W^*$-algebraic setting and explore its relation with recent developments in non-equilibrium quantum statistical mechanics. In particular, we relate the large deviation principle for the full counting statistics of entropy flow to quantum hypothesis testing of the arrow of time.
Quantum Hypothesis Testing Non-Equilibrium Statistical Mechanics
the mathematical theory of quantum hypothesis testing to the general W -algebraic setting and explore its relationQuantum Hypothesis Testing and Non-Equilibrium Statistical Mechanics V. JaksiÂ´c1 , Y. Ogata2 , C deviation principle for the full counting statistics of entropy flow to quantum hypothesis testing
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.
Quantum mechanics, strong emergence and ontological non-reducibility
Rodolfo Gambini; Lucia Lewowicz; Jorge Pullin
2015-02-12
We show that a new interpretation of quantum mechanics, in which the notion of event is defined without reference to measurement or observers, allows to construct a quantum general ontology based on systems, states and events. Unlike the Copenhagen interpretation, it does not resort to elements of a classical ontology. The quantum ontology in turn allows us to recognize that a typical behavior of quantum systems exhibits strong emergence and ontological non-reducibility. Such phenomena are not exceptional but natural, and are rooted in the basic mathematical structure of quantum mechanics.
From PT-symmetric quantum mechanics to conformal field theory
Patrick Dorey; Clare Dunning; Roberto Tateo
2009-06-05
One of the simplest examples of a PT-symmetric quantum system is the scaling Yang-Lee model, a quantum field theory with cubic interaction and purely imaginary coupling. We give a historical review of some facts about this model in d definition in connection with phase transitions in the Ising model and its relevance to polymer physics, to the role it has played in studies of integrable quantum field theory and of PT-symmetric quantum mechanics. We also discuss some more general results on PT-symmetric quantum mechanics and the ODE/IM correspondence, and mention applications to magnetic systems and cold atom physics.
Symmetry as a foundational concept in Quantum Mechanics
Ziaeepour, Houri
2015-01-01
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.
Exponential complexity and ontological theories of quantum mechanics
Montina, A. [Dipartimento di Fisica, Universita di Firenze, Via Sansone 1, 50019 Sesto Fiorentino (Italy)
2008-02-15
Ontological theories of quantum mechanics describe a single system by means of well-defined classical variables and attribute the quantum uncertainties to our ignorance about the underlying reality represented by these variables. We consider the general class of ontological theories describing a quantum system by a set of variables with Markovian (either deterministic or stochastic) evolution. We provide proof that the number of continuous variables cannot be smaller than 2N-2, N being the Hilbert-space dimension. Thus, any ontological Markovian theory of quantum mechanics requires a number of variables which grows exponentially with the physical size. This result is relevant also in the framework of quantum Monte Carlo methods.
Quantum mechanics, strong emergence and ontological non-reducibility
Gambini, Rodolfo; Pullin, Jorge
2015-01-01
We show that a new interpretation of quantum mechanics, in which the notion of event is defined without reference to measurement or observers, allows to construct a quantum general ontology based on systems, states and events. Unlike the Copenhagen interpretation, it does not resort to elements of a classical ontology. The quantum ontology in turn allows us to recognize that a typical behavior of quantum systems exhibits strong emergence and ontological non-reducibility. Such phenomena are not exceptional but natural, and are rooted in the basic mathematical structure of quantum mechanics.
Harmonizing General Relativity with Quantum Mechanics
Antonio Alfonso-Faus
2007-05-19
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. The Principle of Mach 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. Finally the relation proposed by Weinberg in 1972 is here explained in terms of a gravitational cross section for all gravitational masses.
Harmonizing General Relativity with Quantum Mechanics
Alfonso-Faus, Antonio
2008-01-01
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. The Principle of Mach 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, l...
Causal localizations in relativistic quantum mechanics
NASA Astrophysics Data System (ADS)
Castrigiano, Domenico P. L.; Leiseifer, Andreas D.
2015-07-01
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.
Moyal Quantum Mechanics: The Semiclassical Heisenberg Dynamics
NASA Astrophysics Data System (ADS)
Osborn, T. A.; Molzahn, F. H.
1995-07-01
The Moyal description of quantum mechanics, based on the Wigner-Weyl isomorphism between operators and symbols, provides a comprehensive phase space representation of dynamics. The Weyl symbol image of the Heisenberg picture evolution operator is regular in ? and so presents a preferred foundation for semiclassical analysis. Its semiclassical expansion "coefficients," acting on symbols that represent observables, are simple, globally defined (phase space) differential operators constructed in terms of the classical flow. The first of two presented methods introduces a cluster-graph expansion for the symbol of an exponentiated operator, which extends Groenewold's formula for the Weyl product of two symbols and has ? as its natural small parameter. This Poisson bracket based cluster expansion determines the Jacobi equations for the semiclassical expansion of "quantum trajectories." Their Green function solutions construct the regular ? ? 0 asymptotic series for the Heisenberg-Weyl evolution map. The second method directly substitutes such a series into the Moyal equation of motion and determines the ? coefficients recursively. In contrast to the WKB approximation for propagators, the Heisenberg-Weyl description of evolution involves no essential singularity in ?, no Hamilton-Jacobi equation to solve for the action, and no multiple trajectories, caustics, or Maslov indices.
Quantum and Classical Mechanics with Connected Graphs.
NASA Astrophysics Data System (ADS)
Molzahn, Frank Herbert
The dynamics of a nonrelativistic spinless N-particle system with time-dependent, smooth, scalar interactions is investigated. If the system also couples to an external vector field, the generalized Wigner-Kirkwood W-K expansion of the quantum propagator
The Stability of Matter in Quantum Mechanics
NASA Astrophysics Data System (ADS)
Lieb, Elliott H.; Seiringer, Robert
2009-11-01
Preface; 1. Prologue; 2. Introduction to elementary quantum mechanics and stability of the first kind; 3. Many-particle systems and stability of the second kind; 4. Lieb-Thirring and related inequalities; 5. Electrostatic inequalities; 6. An estimation of the indirect part of the Coulomb energy; 7. Stability of non-relativistic matter; 8. Stability of relativistic matter; 9. Magnetic fields and the Pauli operator; 10. The Dirac operator and the Brown-Ravenhall model; 11. Quantized electromagnetic fields and stability of matter; 12. The ionization problem, and the dependence of the energy on N and M separately; 13. Gravitational stability of white dwarfs and neutron stars; 14. The thermodynamic limit for Coulomb systems; References; Index.
On eigenvalue problems in quantum mechanics
NASA Astrophysics Data System (ADS)
Saha, Aparna; Das, Umapada; Talukdar, B.
2011-06-01
To solve quantum mechanical eigenvalue problems using the algorithmic methods recently derived by Nikiforov and Uvarov (1988 Special Functions of Mathematical Physics (Basel: Birkhäuser)) and Ciftci et al (2003 J. Phys. A: Math. Gen. 36 11807), one needs to first convert the associated wave equation into hypergeometric or closely related forms. We point out that once such forms are obtained, the eigenvalue problem can be satisfactorily solved by only imposing the condition that the regular infinite series solutions of the equations should become polynomials, and one need not take recourse to the use of the algorithmic methods. We first demonstrate the directness and simplicity of our approach by dealing with a few case studies and then present new results for the Woods-Saxon potential.
Constraints on Interpretations of Quantum Mechanics
Casey Blood
2009-12-15
A succinct statement and justification of all the principles necessary to understand and evaluate interpretations of quantum mechanics is given. These principles provide strong constraints on interpretations. They imply the particle-like properties of mass, energy, momentum, spin, charge, and locality are actually properties of the wave function, and this in turn implies there is no evidence for the existence of particles. In addition, there is currently no experimental evidence for collapse, and a theory of collapse encounters significant hurdles. Further, the probability law is found to rule out the many-worlds interpretation, so all three major interpretations encounter serious to fatal problems. An interpretation which conforms to all the principles is given.
On the origin of quantum mechanics
Jaume Giné
2005-10-06
Action at distance in Newtonian physics is replaced by finite propagation speeds in classical post--Newtonian physics. As a result, the differential equations of motion in Newtonian physics are replaced by functional differential equations, where the delay associated with the finite propagation speed is taken into account. Newtonian equations of motion, with post--Newtonian corrections, are often used to approximate the functional differential equations. Are the finite propagation speeds the origin of the quantum mechanics? In this work a simple atomic model based on a functional differential equation which reproduces the quantized Bohr atomic model is presented. As straightforward application of the result the fine structure of the hydrogen atom is approached.
Quantum mechanics without an equation of motion
Alhaidari, A. D. [Saudi Center for Theoretical Physics, Jeddah 21438 (Saudi Arabia)
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.
A discrete spacetime model for quantum mechanics
Antonio Sciarretta
2015-06-02
This paper presents a simple model that mimics quantum mechanics (QM) results in terms of probability fields of free particles subject to self-interference, without using Schroedinger equation or complex wavefunctions. Unlike the standard QM picture, the proposed model only uses integer-valued quantities and arithmetic operations. In particular, it assumes a discrete spacetime under the form of an euclidean lattice. The proposed approach describes individual particle trajectories as random walks. Transition probabilities are simple functions of a few quantities that are either randomly associated to the particles during their preparation, or stored in the lattice sites they visit during the walk. Non-relativistic QM predictions, particularly selfinterference, are retrieved as probability distributions of similarly-prepared ensembles of particles. Extension to interacting particles is discussed but not detailed in this paper.
Supersymmetric quantum mechanics and Painlevé equations
Bermudez, David; Fernández C, David J.
2014-01-08
In these lecture notes we shall study first the supersymmetric quantum mechanics (SUSY QM), specially when applied to the harmonic and radial oscillators. In addition, we will define the polynomial Heisenberg algebras (PHA), and we will study the general systems ruled by them: for zero and first order we obtain the harmonic and radial oscillators, respectively; for second and third order the potential is determined by solutions to Painlevé IV (PIV) and Painlevé V (PV) equations. Taking advantage of this connection, later on we will find solutions to PIV and PV equations expressed in terms of confluent hypergeometric functions. Furthermore, we will classify them into several solution hierarchies, according to the specific special functions they are connected with.
General validity of reciprocity in quantum mechanics
NASA Astrophysics Data System (ADS)
Xie, H. Y.; Leung, P. T.; Tsai, D. P.
2008-12-01
The concept of reciprocity symmetry for matter-wave propagation is established for nonrelativistic quantum mechanics with previous results in the literature extended to include nonlocal interactions. Examples are given for cases with both local and nonlocal potentials, where we show in particular that reciprocity can be violated for the motion of a charged particle in an external electromagnetic field. In addition, this symmetry is applied to interpret a recent analysis [Phys. Rev. A 64, 042716 (2001)] on the symmetry of transmission through one-dimensional complex potentials, with the emphasis that the validity of reciprocity can go beyond that of time-reversal symmetry, such as in the presence of absorption in which the latter symmetry breaks down.
Is Quantum Mechanics the Whole Truth?
Leggett, Anthony J. [University of Illinois at Urbana-Champaign (United States)
2008-05-29
Quantum mechanics has been enormously successful in describing nature at the atomic level and most physicists believe it is, in principle, the 'whole truth' about the world even at the everyday level. However, such a view, at first glance, leads to a severe problem. In certain circumstances, the most natural interpretation of the theory implies that no definite outcome of an experiment occurs until the act of observation. For many decades this problem was regarded as merely philosophical-it was thought it had no consequences that could be tested in experiment. However, in the last dozen years or so, the situation has changed dramatically in this respect. The problem, some popular resolutions of it, the current experimental situation and prospects for the future are discussed.
Quantum-mechanical suppression of bremsstrahlung
Becker-Szendy, R. [Stanford Linear Accelerator Center, Menlo Park, CA (United States); Anthony, P. [Stanford Linear Accelerator Center, Menlo Park, CA (United States)]|[Lawrence Livermore National Lab., CA (United States); Bosted, P. [American Univ., Washington, DC (United States)] [and others
1993-12-01
We have studied quantum-mechanical suppression of bremsstrahlung of low-energy 1-500 MeV photons from high-energy 25 GeV electrons. We measured the LPM effect, where multiple scattering of the radiating electron destroys coherence required for the emission of low-energy photons, and the dielectric effect, where the emitted photon traveling in the radiator medium interferes with itself. For the experiment, the collaboration developed a novel method of extracting a parasitic low-intensity high-energy electron beam into the fixed target area during normal SLC operation of the accelerator. The results agree quantitatively with Migdal`s calculation of the LPM effect. Surface effects, for which there is no satisfactory theoretical prediction, are visible at low photon energies. For very thin targets, the suppression disappears, as expected. Preliminary results on dielectric suppression of bremsstrahlung are in qualitative agreement with the expectation.
Quantum mechanics of a generalised rigid body
Ben Gripaios; Dave Sutherland
2015-04-06
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. 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. [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry]|[Lawrence Berkeley Lab., CA (United States)
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.
Quantum mechanics of a constrained particle
NASA Astrophysics Data System (ADS)
da Costa, R. C. T.
1981-04-01
The motion of a particle rigidly bounded to a surface is discussed, considering the Schrödinger equation of a free particle constrained to move, by the action of an external potential, in an infinitely thin sheet of the ordinary three-dimensional space. Contrary to what seems to be the general belief expressed in the literature, this limiting process gives a perfectly well-defined result, provided that we take some simple precautions in the definition of the potentials and wave functions. It can then be shown that the wave function splits into two parts: the normal part, which contains the infinite energies required by the uncertainty principle, and a tangent part which contains "surface potentials" depending both on the Gaussian and mean curvatures. An immediate consequence of these results is the existence of different quantum mechanical properties for two isometric surfaces, as can be seen from the bound state which appears along the edge of a folded (but not stretched) plane. The fact that this surface potential is not a bending invariant (cannot be expressed as a function of the components of the metric tensor and their derivatives) is also interesting from the more general point of view of the quantum mechanics in curved spaces, since it can never be obtained from the classical Lagrangian of an a priori constrained particle without substantial modifications in the usual quantization procedures. Similar calculations are also presented for the case of a particle bounded to a curve. The properties of the constraining spatial potential, necessary to a meaningful limiting process, are discussed in some detail, and, as expected, the resulting Schrödinger equation contains a "linear potential" which is a function of the curvature.
A Causal Net Approach to Relativistic Quantum Mechanics
R. D. Bateson
2012-05-13
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.
Highlighting the mechanism of the quantum speedup by time-symmetric and relational quantum mechanics
Giuseppe Castagnoli
2015-08-19
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 projects the input state 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.
Tampering detection system using quantum-mechanical systems
Humble, Travis S. (Knoxville, TN); Bennink, Ryan S. (Knoxville, TN); Grice, Warren P. (Oak Ridge, TN)
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.
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
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
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
Green's Functions and Their Applications to Quantum Mechanics
Morrow, James A.
Green's Functions and Their Applications to Quantum Mechanics Jeff Schueler June 2, 2011 Contents 1 Green's Functions in Quantum Mechanics and Many-body Theory 8 3.1 Time Independent Green's Fuctions . . . . . . . . . . . . . . 8 3.2 Solving the SchrÂ¨odinger Equation Using Green's Functions . . 12 4 Conclusion 13 1 #12
Putnam looks at quantum mechanics (again and again) Christian Wthrich
Wüthrich, Christian
1 Putnam looks at quantum mechanics (again and again) Christian Wüthrich University of California, San Diego To appear in Michael Frauchiger (ed.), Themes from Putnam (Lauener Library of Analytical Hilary Putnam (1965, 2005) has argued that from a realist perspective, quantum mechanics stands in need
Quantum mechanics as self-organized information fusion
George Chapline
2001-01-01
Attention is drawn to the similarity between quantum mechanics and finding the simplest explanation for the data from an array of sensors. In particular, comparison of the Durbin-Willshaw approach to solving the travelling salesm an problem with the Feynman path integral for motion of a charged particle in a magnetic field suggests that quantum mechanics might be of practical use
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
No spin-statistics connection in nonrelativistic quantum mechanics
R. E. Allen; A. R. Mondragon
2003-04-12
We emphasize that there is no spin-statistics connection in nonrelativistic quantum mechanics. In several recent papers, including Phys. Rev. A 67, 042102 (2003) [quant-ph/0207017], quantum mechanics is modified so as to force a spin-statistics connection, but the resulting theory is quite different from standard physics.
Quaternionic quantum mechanics allows non-local boxes
Matthew McKague
2009-11-09
We consider non-local properties of quanternionic quantum mechanics, in which the complex numbers are replaced by the quaternions as the underlying algebra. Specifically, we show that it is possible to construct a non-local box. This allows one to rule out quaternionic quantum mechanics using assumptions about communication complexity or information causality.
Evolution of Schrodinger Uncertainty Relation in Quantum Mechanics
A Angelow
2008-06-07
In the present article, we discuss one of the basic relations of Quantum Mechanics - the Uncertainty Relation (UR). In 1930, few years after Heisenberg, Erwin Schrodinger generalized the famous Uncertainty Relation in Quantum Mechanics, making it more precise than the original. The present study discusses recent generalizations of Schrodinger's work and explains why his paper remains almost forgotten in the last century.
Evolution of Schrodinger Uncertainty Relation in Quantum Mechanics
Angelow, A
2007-01-01
In present publication we discuss one of the base relations of Quantum Mechanics - the Uncertainty Relation (UR). In 1930, few years after Heisenberg, Erwin Schrodinger generalized the famous Uncertainty Relation in Quantum Mechanics, which is in fact stronger than the original. In the present study we discuss the state and the reasons this work to remain almost forgotten and its generalization in last years.
Quantum Mechanics from Periodic Dynamics: the bosonic case
Dolce, Donatello [Johannes-Gutenberg Universitaet, D-55099 Mainz (Germany)
2010-05-04
Enforcing the periodicity hypothesis of the 'old' formulation of Quantum Mechanics we show the possibility for a new scenario where Special Relativity and Quantum Mechanics are unified in a deterministic field theory. A novel interpretation of the AdS/CFT conjecture is discussed.
Positive Commutators in Non-Equilibrium Quantum Statistical Mechanics
Marco Merkli
2000-01-01
The method of positive commutators, developed for zero temperature prob- lems over the last twenty years, has been an essential tool in the spectral analy- sis of Hamiltonians in quantum mechanics. We extend this method to positive temperatures, i.e. to non-equilibrium quantum statistical mechanics. We use the positive commutator technique to give an alternative proof of a fundamental property of
Do Free Quantum-Mechanical Wave Packets Always Spread?
ERIC Educational Resources Information Center
Klein, James R.
1980-01-01
The spreading or shrinking of free three-dimensional quantum-mechanical wave packets is addressed. A seeming paradox concerning the time evolution operator and nonspreading wave packets is discussed, and the necessity of taking into account the appropriate mathematical structure of quantum mechanics is emphasized. Teaching implications are given.
Irrational Dynamical Variables and the Measurement Problem in Quantum Mechanics
Christopher Engelhardt
2015-07-08
The quantum mechanical measurement process is considered. A hypothetical concept of irrational dynamical variables is proposed. A possible definition of measurement is discussed along with a mathematical method to calculate experimental result probabilities. The postulates of quantum mechanics are analyzed and modified. Thought experiments and implications are considered.
Conceptual and mathematical barriers to students learning quantum mechanics
Homeyra R. Sadaghiani
2005-01-01
Quantum mechanics has revolutionized the way we view the physical world. This theory has required a dramatic revision in the structure of the laws of mechanics governing the behavior of the particles and led to the discovery of macroscopic quantum effects ranging from lasers and superconductivity to neutron stars and radiation from black holes. Though its validity is well confirmed
Quantum Mechanics from Periodic Dynamics: the bosonic case
Donatello Dolce
2011-08-26
Enforcing the periodicity hypothesis of the "old" formulation of Quantum Mechanics we show the possibility for a new scenario where Special Relativity and Quantum Mechanics are unified in a Deterministic Field Theory [arXiv:0903.3680]. A novel interpretation of the AdS/CFT conjecture is discussed.
Environment-Induced Decoherence in Noncommutative Quantum Mechanics
Joao Nuno Prata; Nuno Costa Dias
2006-12-02
We address the question of the appearence of ordinary quantum mechanics in the context of noncommutative quantum mechanics. We obtain the noncommutative extension of the Hu-Paz-Zhang master equation for a Brownian particle linearly coupled to a bath of harmonic oscillators. We consider the particular case of an Ohmic regime.
An algebraic method for Schrödinger equations in quaternionic quantum mechanics
Tongsong Jiang; Li Chen
2008-01-01
In the study of theory and numerical computations of quaternionic quantum mechanics and quantum chemistry, one of the most important tasks is to solve the Schrödinger equation ??t|f?=?A|f? with A an anti-self-adjoint real quaternion matrix, and |f? an eigenstate to A. The quaternionic Schrödinger equation plays an important role in quaternionic quantum mechanics, and it is known that the study
Deformation quantization in the teaching of quantum mechanics
Allen C. Hirshfeld; Peter Henselder
2002-08-27
We discuss the deformation quantization approach for the teaching of quantum mechanics. This approach has certain conceptual advantages which make its consideration worthwhile. In particular, it sheds new light on the relation between classical and quantum mechanics. We demionstrate how it can be used to solve specific problems and clarify its relation to conventional quantization and path integral techniques. We also discuss its recent applications in relativistic quantum field theory.
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.
Depicting qudit quantum mechanics and mutually unbiased qudit theories
André Ranchin
2014-12-30
We generalize the ZX calculus to quantum systems of dimension higher than two. The resulting calculus is sound and universal for quantum mechanics. We define the notion of a mutually unbiased qudit theory and study two particular instances of these theories in detail: qudit stabilizer quantum mechanics and Spekkens-Schreiber toy theory for dits. The calculus allows us to analyze the structure of qudit stabilizer quantum mechanics and provides a geometrical picture of qudit stabilizer theory using D-toruses, which generalizes the Bloch sphere picture for qubit stabilizer quantum mechanics. We also use our framework to describe generalizations of Spekkens toy theory to higher dimensional systems. This gives a novel proof that qudit stabilizer quantum mechanics and Spekkens-Schreiber toy theory for dits are operationally equivalent in three dimensions. The qudit pictorial calculus is a useful tool to study quantum foundations, understand the relationship between qubit and qudit quantum mechanics, and provide a novel, high level description of quantum information protocols.
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.
Extending quantum mechanics entails extending special relativity
S. Aravinda; R. Srikanth
2015-06-09
The complementarity of signaling and local randomness in the resources required to simulate singlet statistics is generalized here by relaxing the assumption of free will in the choice of measurement settings. The complementarity implies that under the assumption of full free will, simulation resources with reduced randomness will be signaling. It would appear at first sight that an ontological extension based on such a simulation protocol would contradict no-signaling and free will. We prove that this is not so, by constructing such an extension through the "oblivious embedding" of the protocol in a Newtonian spacetime. Relativistic or other intermediate spacetimes are ruled out as the locus of the embedding because they would permit the violation of no-signaling at the operational level by virtue of hidden influence inequalities. This implies that predictively superior extensions of quantum mechanics (QM) must be Lorentz non-covariant. However, the operational theory reproduced by the extensions will be compatible with no-signaling and Lorentz covariance. This clarifies why in principle there is no obstacle to the compatibility of extensions of QM such as Bohmian mechanics and GRW-type collapse theories with special relativity. 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 of the extensions has Minkowskian causal structure.
A quantum mechanical version of Price's theorem for Gaussian states
Igor G. Vladimirov
2014-09-15
This paper is concerned with integro-differential identities which are known in statistical signal processing as Price's theorem for expectations of nonlinear functions of jointly Gaussian random variables. We revisit these relations for classical variables by using the Frechet differentiation with respect to covariance matrices, and then show that Price's theorem carries over to a quantum mechanical setting. The quantum counterpart of the theorem is established for Gaussian quantum states in the framework of the Weyl functional calculus for quantum variables satisfying the Heisenberg canonical commutation relations. The quantum mechanical version of Price's theorem relates the Frechet derivative of the generalized moment of such variables with respect to the real part of their quantum covariance matrix with other moments. As an illustrative example, we consider these relations for quadratic-exponential moments which are relevant to risk-sensitive quantum control.
Cloning in nonlinear Hamiltonian quantum and hybrid mechanics
D. Arsenovic; N. Buric; D. B. Popovic; M. Radonjic; S. Prvanovic
2014-11-17
Possibility of state cloning is analyzed in two types of generalizations of quantum mechanics with nonlinear evolution. It is first shown that nonlinear Hamiltonian quantum mechanics does not admit cloning without the cloning machine. It is then demonstrated that the addition of the cloning machine, treated as a quantum or as a classical system, makes the cloning possible by nonlinear Hamiltonian evolution. However, a special type of quantum-classical theory, known as the mean-field Hamiltonian hybrid mechanics, does not admit cloning by natural evolution. The latter represents an example of a theory where it appears to be possible to communicate between two quantum systems at super-luminal speed, but at the same time it is impossible to clone quantum pure states.
Cloning in nonlinear Hamiltonian quantum and hybrid mechanics
NASA Astrophysics Data System (ADS)
Arsenovi?, D.; Buri?, N.; Popovi?, D. B.; Radonji?, M.; Prvanovi?, 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.
NASA Astrophysics Data System (ADS)
Grosset, Anne Marie
2000-10-01
Switch-like structural rearrangements of subunits due to charge-interactions are common in the basic biological action of proteins that couple and transfer chemical and ionic signals, sensing and regulation, mechanical force and electrochemical free energy. A simple synthetic protein model (maquette) has been designed to better understand the engineering of natural switches. Basic thermodynamic principles define the two key elements required for biological or chemical function of a switch. First, there must be two well-defined states. In this case, the two conformational states must have an energetic difference (DeltaDeltaG°) that is spanned by the applied driving force. Second, there must be an external stimulus, which preferentially interacts with one of the two states. The external stimulus provides the driving force that shifts the equilibrium from the first state to the second state (?10:1 shifting towards ?1:10). The energetic difference between the states must be the same order of magnitude as the driving force. In this synthetic protein, the two conformational states correspond to parallel (syn) and antiparallel (anti) assembly of the two identical helix-ss-helix subunits that bind heme close to the di-sulfide loop region. Charge interactions between two ferric hemes bound to histidines provide a driving force on the order of 2 kcal/mol (corresponding in the syn-topology to the 75--100 mV split in the heme redox potentials, or the 25--80 times weaker binding for the second ferric heme). The tetra-alpha-helix bundle has been modified to have a DeltaG around 1.8--2.5 kcal/mol (a 50--80 fold difference in the anti/syn ratio). Therefore, oxidation and reduction of the heme, or the binding of a second charged ferric heme can reversibly switch between syn- and anti-topologies, providing a sensitive detector of redox state or heme concentration. External solution conditions (e.g. ionic composition) can act on the protein remotely from the primary internal switch action and confer a secondary level of allosteric regulation. Bifunctional ligands can link subunits to shift topology. Scanning redox potentiometry can monitor the kinetics of topological change. Point amino acid substitutions and computer repacking of the hydrophobic core can modulate both the kinetics and the energetics.
High Spin Baryons in Quantum Mechanical Chromodynamics
Kirchbach, M.; Compean, C. B. [Instituto de Fisica, Universidad Autonoma de San Luis Potosi, Av. Manuel Nava 6, San Luis Potosi, S.L.P. 78290 (Mexico)
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 hypersphere. The potential's SO(4)/SO(2, 1) symmetries reflect AdS{sub 5}/CFT correspondence.
Is Holographic Entropy and Gravity the result of Quantum Mechanics?
Joakim Munkhammar
2010-03-09
In this paper we suggest a connection between quantum mechanics and Verlinde's recently proposed entropic force theory for the laws of Newton. We propose an entropy based on the quantum mechanical probability density distribution. With the assumption that the holographic principle holds we propose that our suggested quantum entropy generalizes the Bekenstein entropy used by Verlinde in his approach. Based on this assumption we suggest that Verlinde's entropic theory of gravity has a quantum mechanical origin. We establish a reformulation of the Newtonian potential for gravity based on this quantum mechanical entropy. We also discuss the notion of observation and the correspondence to classical physics. Finally we give a discussion, a number of open problems and some concluding remarks.
Spin Glass a Bridge Between Quantum Computation and Statistical Mechanics
NASA Astrophysics Data System (ADS)
Ohzeki, Masayuki
2013-09-01
In this chapter, we show two fascinating topics lying between quantum information processing and statistical mechanics. First, we introduce an elaborated technique, the surface code, to prepare the particular quantum state with robustness against decoherence. Interestingly, the theoretical limitation of the surface code, accuracy threshold, to restore the quantum state has a close connection with the problem on the phase transition in a special model known as spin glasses, which is one of the most active researches in statistical mechanics. The phase transition in spin glasses is an intractable problem, since we must strive many-body system with complicated interactions with change of their signs depending on the distance between spins. Fortunately, recent progress in spin-glass theory enables us to predict the precise location of the critical point, at which the phase transition occurs. It means that statistical mechanics is available for revealing one of the most interesting parts in quantum information processing. We show how to import the special tool in statistical mechanics into the problem on the accuracy threshold in quantum computation. Second, we show another interesting technique to employ quantum nature, quantum annealing. The purpose of quantum annealing is to search for the most favored solution of a multivariable function, namely optimization problem. The most typical instance is the traveling salesman problem to find the minimum tour while visiting all the cities. In quantum annealing, we introduce quantum fluctuation to drive a particular system with the artificial Hamiltonian, in which the ground state represents the optimal solution of the specific problem we desire to solve. Induction of the quantum fluctuation gives rise to the quantum tunneling effect, which allows nontrivial hopping from state to state. We then sketch a strategy to control the quantum fluctuation efficiently reaching the ground state. Such a generic framework is called quantum annealing. The most typical instance is quantum adiabatic computation based on the adiabatic theorem. The quantum adiabatic computation as discussed in the other chapter, unfortunately, has a crucial bottleneck for a part of the optimization problems. We here introduce several recent trials to overcome such a weakpoint by use of developments in statistical mechanics. Through both of the topics, we would shed light on the birth of the interdisciplinary field between quantum mechanics and statistical mechanics.
Information Security and Quantum Mechanics: Security of Quantum Protocols
P. Oscar Boykin
2002-10-28
The problem of security of quantum key protocols is examined. In addition to the distribution of classical keys, the problem of encrypting quantum data and the structure of the operators which perform quantum encryption is studied. It is found that unitary bases are central to both encryption of quantum information, as well as the generation of states used in generalized quantum key distribution (which are called mutually unbiased bases). A one-to-one correspondence between certain unitary bases and mutually unbiased bases is found. Finally, a new protocol for making anonymous classical broadcasts is given along with a security proof. An experimental procedure to implement this protocol is also given. In order to prove these new results, some new bounds for accessible information of quantum sources are obtained.
Stochastic Theory of Relativistic Quantum Mechanics
Maurice Godart
2014-12-03
The stochastic theory of relativistic quantum mechanics presented here is modelled on the one that has been proposed previously and that was claimed to be a promising substitute to the orthodox theory in the non-relativistic domain. So it also relies heavily upon the theory of stochastic processes, with its definitions, theorems and specific vocabulary as well. Its main hypothesis states indeed that the classical trajectories of the particles are identical to the sample functions of a diffusion Markov process, whose conditional probability density is proposed as a substitute for the wave function. Along the way, we introduce ad hoc hypotheses for the sole reason that they facilitate and even make possible the further development of the theory. These and the so-called Nelson equations are used to determine the drift vectors and the diffusion tensor characteristic of such a process. It is then possible to write down the Fokker-Planck and Kolmogorov equations that can be used to determine the normal and conditional probability densities. This logical sequence of steps leads to the solution of specific problems and we apply it to the special case of the free particle.
Linking Quantum Mechanics to Freshman Physics
NASA Astrophysics Data System (ADS)
Vandegrift, Guy
1998-10-01
First-year quantum mechanics can be linked to introductory physics. One example is the Mossbauer effect, which is explained using a simple solution to Schrodinger's equation involving the Dirac delta function. Generalization to N coupled harmonic oscillators shows that the equality of the forces exerted by winner and loser in the game of "tug-of-war" is only an approximation because Newton's third law of motion is not valid (unless phonon momentum is considered). Another example is a treatment of the Gaussian wavepacket which involves less algebra than found in standard textbooks, yet shows that the peak moves according to the familiar equation of motion x = vt + (1/2)at^2 when the applied force is uniform. Finally, a rendition of "Turkey in the Straw" on the viola illustrates Heisenberg's uncertainty principle, which can be written in the less mysterious form, f=(N+-.1)/T , where N cycles are counted in T seconds. Students experience this uncertainty as they try to measure the frequency of a stretched slinky.
Can you do quantum mechanics without Einstein?
Kim, Y. S. [Department of Physics, University of Maryland, College Park, Maryland 20742 (United States); Noz, Marilyn E. [Department of Radiology, New York University, New York, New York 10016 (United States)
2007-02-21
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.
Information flow in quantum mechanics: The Quantum Maxwell Demon
Chapline, G.F.
1990-08-09
Quantum information can be lost only when a quantum system is placed in contact with a heat bath, and then only in proportion to the entropy generated. Applied to the universe as a whole this suggests that the universe is in an algorithmically simple nearly pure quantum state. This could be verified by squeezing'' the vacuum state, and it is quite plausible that this is exactly what is happening inside black holes. 14 refs.
NASA Astrophysics Data System (ADS)
Cataloglu, Erdat
The purpose of this study was to construct a valid and reliable multiple-choice achievement test to assess students' understanding of core concepts of introductory quantum mechanics. Development of the Quantum Mechanics Visualization Instrument (QMVI) occurred across four successive semesters in 1999--2001. During this time 213 undergraduate and graduate students attending the Pennsylvania State University (PSU) at University Park and Arizona State University (ASU) participated in this development and validation study. Participating students were enrolled in four distinct groups of courses: Modern Physics, Undergraduate Quantum Mechanics, Graduate Quantum Mechanics, and Chemistry Quantum Mechanics. Expert panels of professors of physics experienced in teaching quantum mechanics courses and graduate students in physics and science education established the core content and assisted in the validating of successive versions of the 24-question QMVI. Instrument development was guided by procedures outlined in the Standards for Educational and Psychological Testing (AERA-APA-NCME, 1999). Data gathered in this study provided information used in the development of successive versions of the QMVI. Data gathered in the final phase of administration of the QMVI also provided evidence that the intended score interpretation of the QMVI achievement test is valid and reliable. A moderate positive correlation coefficient of 0.49 was observed between the students' QMVI scores and their confidence levels. Analyses of variance indicated that students' scores in Graduate Quantum Mechanics and Undergraduate Quantum Mechanics courses were significantly higher than the mean scores of students in Modern Physics and Chemistry Quantum Mechanics courses (p < 0.05). That finding is consistent with the additional understanding and experience that should be anticipated in graduate students and junior-senior level students over sophomore physics majors and majors in another field. The moderate positive correlation coefficient of 0.42 observed between students' QMVI scores and their final course grades was also consistent with expectations in a valid instrument. In addition, the Cronbach-alpha reliability coefficient of the QMVI was found to be 0.82. Limited findings were drawn on students' understanding of introductory quantum mechanics concepts. Data suggested that the construct of quantum mechanics understanding is most likely multidimensional and the Main Topic defined as "Quantum Mechanics Postulates" may be an especially important factor for students in acquiring a successful understanding of quantum mechanics.
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 atoms for capping dangling bonds, and we have shown that they can greatly improve the accuracy. Finally we present a new approach that goes beyond QM/MM by combining the convenience of molecular mechanics with the accuracy of fitting a potential function to electronic structure calculations on a specific system. To make the latter practical for systems with a large number of degrees of freedom, we developed a method to interpolate between local internal-coordinate fits to the potential energy. A key issue for the application to large systems is that rather than assigning the atoms or monomers to fragments, we assign the internal coordinates to reaction, secondary, and tertiary sets. Thus, we make a partition in coordinate space rather than atom space. Fits to the local dependence of the potential energy on tertiary coordinates are arrayed along a preselected reaction coordinate at a sequence of geometries called anchor points; the potential energy function is called an anchor points reactive potential. Electrostatically embedded fragment methods and the anchor points reactive potential, because they are based on treating an entire system by quantum mechanical electronic structure methods but are affordable for large and complex systems, have the potential to open new areas for accurate simulations where combined QM/MM methods are inadequate. PMID:24841937
Cole, Dan C.
Connections between thermodynamics, statistical mechanics, quantum mechanics, and special historical thermodynamic meaning. Subtle points are then reviewed that were implicitly imposed in the early thermodynamic investigations of blackbody radiation. These assumptions prevented this analysis from applying
Demystifying Quantum Mechanics: A Simple Universe with Quantum Uncertainty
Drescher, Gary L.
1988-12-01
An artificial universe is defined that has entirely deterministic laws with exclusively local interactions, and that exhibits the fundamental quantum uncertainty phenomenon: superposed states mutually interfere, but ...
The Arrow of Time in Rigged Hilbert Space Quantum Mechanics
Robert C. Bishop
2005-06-22
Arno Bohm and Ilya Prigogine's Brussels-Austin Group have been working on the quantum mechanical arrow of time and irreversibility in rigged Hilbert space quantum mechanics. A crucial notion in Bohm's approach is the so-called preparation/registration arrow. An analysis of this arrow and its role in Bohm's theory of scattering is given. Similarly, the Brussels-Austin Group uses an excitation/de-excitation arrow for ordering events, which is also analyzed. The relationship between the two approaches is initially discussed focusing on their semi-group operators and time arrows. Finally a possible realist interpretation of the rigged Hilbert space formulation of quantum mechanics is considered.
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.
The structure of supersymmetry in ${\\cal PT}$ symmetric quantum mechanics
D. Bazeia; Ashok Das; L. Greenwood; L. Losano
2009-03-17
The structure of supersymmetry is analyzed systematically in ${\\cal PT}$ symmetric quantum mechanical theories. We give a detailed description of supersymmetric systems associated with one dimensional ${\\cal PT}$ symmetric quantum mechanical theories. We show that there is a richer structure present in these theories compared to the conventional theories associated with Hermitian Hamiltonians. We bring out various properties associated with these supersymmetric systems and generalize such quantum mechanical theories to higher dimensions as well as to the case of one dimensional shape invariant potentials.
Bohmian mechanics with complex action: A new trajectory-based formulation of quantum mechanics
Yair Goldfarb; Ilan Degani; David J. Tannor
2006-01-01
In recent years there has been a resurgence of interest in Bohmian mechanics as a numerical tool because of its local dynamics, which suggest the possibility of significant computational advantages for the simulation of large quantum systems. However, closer inspection of the Bohmian formulation reveals that the nonlocality of quantum mechanics has not disappearedit has simply been swept under the
Is Pseudo-Hermitian Quantum Mechanics an Indefinite-Metric Quantum Theory?
Ali Mostafazadeh
2003-08-05
With a view to eliminate an important misconception in some recent publications, we give a brief review of the notion of a pseudo-Hermitian operator, outline pseudo-Hermitian quantum mechanics, and discuss its basic difference with the indefinite-metric quantum mechanics. In particular, we show that the answer to the question posed in the title is a definite No.
Koch, Christof
.g. for the generation of voluntary movements (free will), for high-level perception and for consciousness. Arguments. Quantum Mechanics Quantum mechanics is, in the framework of this essay, the basic theory of all low-energy phenomena for bodies and brains at home and in the laboratory, e.g. for a human lying in a magnetic
List, Nanna Holmgaard; Beerepoot, Maarten T P; Olsen, Jógvan Magnus Haugaard; Gao, Bin; Ruud, Kenneth; Jensen, Hans Jřrgen Aagaard; Kongsted, Jacob
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. PMID:25612701
NASA Astrophysics Data System (ADS)
List, Nanna Holmgaard; Beerepoot, Maarten T. P.; Olsen, Jógvan Magnus Haugaard; Gao, Bin; Ruud, Kenneth; Jensen, Hans Jřrgen Aagaard; Kongsted, Jacob
2015-01-01
We present an implementation of analytical quantum mechanical molecular gradients within the polarizable embedding (PE) model to allow for efficient geometry optimizations and vibrational analysis of molecules embedded in large, geometrically frozen environments. We consider a variational ansatz for the quantum region, covering (multiconfigurational) self-consistent-field and Kohn-Sham density functional theory. As the first application of the implementation, we consider the internal vibrational Stark effect of the C=O group of acetophenone in different solvents and derive its vibrational linear Stark tuning rate using harmonic frequencies calculated from analytical gradients and computed local electric fields. Comparisons to PE calculations employing an enlarged quantum region as well as to a non-polarizable embedding scheme show that the inclusion of mutual polarization between acetophenone and water is essential in order to capture the structural modifications and the associated frequency shifts observed in water. For more apolar solvents, a proper description of dispersion and exchange-repulsion becomes increasingly important, and the quality of the optimized structures relies to a larger extent on the quality of the Lennard-Jones parameters.