Quantum Mechanics for Everybody: An autonomous MOOC on EdX for nonscientists

NASA Astrophysics Data System (ADS)

Freericks, James; Cutler, Dylan; Vieira-Barbosa, Lucas

2017-01-01

We have launched a MOOC for nonscientists that teaches quantum mechanics using the Feynman methodology as outlined in his QED book and in a similar book by Daniel Styer. Using a combination of videos, voice-over powerpoint animations, computer simulations and interactive tutorials, we teach the fundamentals of quantum mechanics employing a minimum of math (high school algebra, square roots, and a little trigonometry) but going into detail on a number of complex quantum ideas. We begin with the Stern-Gerlach experiment, including delayed choice and Bell's inequality variants. Then we focus on light developing the quantum theory for partial reflection and diffraction. At this point we demonstrate the complexity of quantum physics by showing how watched and unwatched two-slit experiments behave differently and how quantum particles interfere. The four week course ends with advanced topics in light where we cover the idea of an interaction free measurement, the quantum Zeno effect and indistinguishable particles via the Hong-Ou-Mandel experiment. We hope this MOOC will reach thousands of students interesting in learning quantum mechanics without any dumbing down or the need to learn complex math. It can also be used with undergraduates to help with conceptual understanding. Funded by the National Science Foundation under grants numbered PHY-1620555 and PHY-1314295 and by Georgetown University.

Moving Beyond Quantum Mechanics in Search for a Generalized Theory of Superconductivity

NASA Astrophysics Data System (ADS)

Akpojotor, Godfrey; Animalu, Alexander

2012-02-01

Though there are infinite number of theories currently in the literature in the search for a generalized theory of superconductivity (SC), there may be three domineering mechanisms for the Cooper pair formation (CPF) and their emergent theories of SC. Two of these mechanisms, electron-phonon interactions and electron-electron correlations which are based on the quantum theory axiom of action-at-a distance, may be only an approximation of the third mechanism which is contact interaction of the wavepackets of the two electrons forming the Cooper pair as envisaged in hadronic mechanics to be responsible for natural bonding of elements. The application of this hydronic --type interaction to the superconducting cuprates, iron based compounds and heavy fermions leads to interesting results. It is therefore suggested that the future of the search for the theory of SC may be considered from this natural possible bonding that at short distances, the CPF is by a nonlinear, nonlocal and nonhamiltonian strong hadronic-type interactions due to deep wave-overlapping of spinning particles leading to Hulthen potential that is attractive between two electrons in singlet couplings while at large distances the CPF is by superexchange interaction which is purely a quantum mechanical affairs.

Basics for the preparation of quantum dots and their interactions with living cells.

PubMed

Jiang, Xiue; Bai, Jing; Wang, Tiantian

2014-01-01

A study of the interactions between nanoparticles and living cells is invaluable in understanding the nano-biological effect and the mechanism of cellular endocytosis. Here we describe two methods for the preparation of semiconductor quantum dots with different physiochemical properties. Furthermore, we describe how to study the interaction of the two quantum dots with living HeLa cells and red blood cells with confocal microscopy.

Degradation Mechanisms in Blue Phosphorescent Organic Light-Emitting Devices by Exciton-Polaron Interactions: Loss in Quantum Yield versus Loss in Charge Balance.

PubMed

Zhang, Yingjie; Aziz, Hany

2017-01-11

We study the relative importance of deterioration of material quantum yield and charge balance to the electroluminescence stability of PHOLEDs, with a special emphasis on blue devices. Investigations show that the quantum yields of both host and emitter in the emission layer degrade due to exciton-polaron interactions and that the deterioration in material quantum yield plays the primary role in device degradation under operation. On the other hand, the results show that the charge balance factor is also affected by exciton-polaron interactions but only plays a secondary role in determining device stability. Finally, we show that the degradation mechanisms in blue PHOLEDs are fundamentally the same as those in green PHOLEDs. The limited stability of the blue devices is a result of faster deterioration in the quantum yield of the emitter.

Investigation of trypsin-CdSe quantum dot interactions via spectroscopic methods and effects on enzymatic activity.

PubMed

Kaur, Gurvir; Tripathi, S K

2015-01-05

The paper presents the interactions between trypsin and water soluble cadmium selenide (CdSe) quantum dots investigated by spectrophotometric methods. CdSe quantum dots have strong ability to quench the intrinsic fluorescence of trypsin by a static quenching mechanism. The quenching has been studied at three different temperatures where the results revealed that electrostatic interactions exist between CdSe quantum dots and trypsin and are responsible to stabilize the complex. The Scatchard plot from quenching revealed 1 binding site for quantum dots by trypsin, the same has been confirmed by making isothermal titrations of quantum dots against trypsin. The distance between donor and acceptor for trypsin-CdSe quantum dot complexes is calculated to be 2.8 nm by energy transfer mechanisms. The intrinsic fluorescence of CdSe quantum dots has also been enhanced by the trypsin, and is linear for concentration of trypsin ranging 1-80 μl. All the observations evidence the formation of trypsin-CdSe quantum dot conjugates, where trypsin retains the enzymatic activity which in turn is temperature and pH dependent. Copyright © 2014 Elsevier B.V. All rights reserved.

Prediction of molecular crystal structures by a crystallographic QM/MM model with full space-group symmetry.

PubMed

Mörschel, Philipp; Schmidt, Martin U

2015-01-01

A crystallographic quantum-mechanical/molecular-mechanical model (c-QM/MM model) with full space-group symmetry has been developed for molecular crystals. The lattice energy was calculated by quantum-mechanical methods for short-range interactions and force-field methods for long-range interactions. The quantum-mechanical calculations covered the interactions within the molecule and the interactions of a reference molecule with each of the surrounding 12-15 molecules. The interactions with all other molecules were treated by force-field methods. In each optimization step the energies in the QM and MM shells were calculated separately as single-point energies; after adding both energy contributions, the crystal structure (including the lattice parameters) was optimized accordingly. The space-group symmetry was maintained throughout. Crystal structures with more than one molecule per asymmetric unit, e.g. structures with Z' = 2, hydrates and solvates, have been optimized as well. Test calculations with different quantum-mechanical methods on nine small organic molecules revealed that the density functional theory methods with dispersion correction using the B97-D functional with 6-31G* basis set in combination with the DREIDING force field reproduced the experimental crystal structures with good accuracy. Subsequently the c-QM/MM method was applied to nine compounds from the CCDC blind tests resulting in good energy rankings and excellent geometric accuracies.

Sachdev–Ye–Kitaev model as Liouville quantum mechanics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bagrets, Dmitry; Altland, Alexander; Kamenev, Alex

2016-08-08

Here, we show that the proper inclusion of soft reparameterization modes in the Sachdev–Ye–Kitaev model of N randomly interacting Majorana fermions reduces its long-time behavior to that of Liouville quantum mechanics.

Ground state energy of solid molecular hydrogen at high pressure

NASA Technical Reports Server (NTRS)

Ebner, C.; Sung, C. C.

1972-01-01

The present status of the theoretical equation of state of solid molecular hydrogen is reviewed. Different quantum mechanical calculations by several groups lead to results which generally agree with each other but which disagree systematically with the measured pressure-volume curve at pressures larger than about 3000 atm. A new calculation of this curve is presented including the effect of the anisotropic interaction between H2 molecules within a completely quantum-mechanical formalism. The results show that inclusion of this interaction removes the discrepancy between theory and experiment at high pressures and that a quantum-mechanical treatment is necessary to realize its full effect.

A quantum annealing architecture with all-to-all connectivity from local interactions.

PubMed

Lechner, Wolfgang; Hauke, Philipp; Zoller, Peter

2015-10-01

Quantum annealers are physical devices that aim at solving NP-complete optimization problems by exploiting quantum mechanics. The basic principle of quantum annealing is to encode the optimization problem in Ising interactions between quantum bits (qubits). A fundamental challenge in building a fully programmable quantum annealer is the competing requirements of full controllable all-to-all connectivity and the quasi-locality of the interactions between physical qubits. We present a scalable architecture with full connectivity, which can be implemented with local interactions only. The input of the optimization problem is encoded in local fields acting on an extended set of physical qubits. The output is-in the spirit of topological quantum memories-redundantly encoded in the physical qubits, resulting in an intrinsic fault tolerance. Our model can be understood as a lattice gauge theory, where long-range interactions are mediated by gauge constraints. The architecture can be realized on various platforms with local controllability, including superconducting qubits, NV-centers, quantum dots, and atomic systems.

A quantum annealing architecture with all-to-all connectivity from local interactions

PubMed Central

Lechner, Wolfgang; Hauke, Philipp; Zoller, Peter

2015-01-01

Quantum annealers are physical devices that aim at solving NP-complete optimization problems by exploiting quantum mechanics. The basic principle of quantum annealing is to encode the optimization problem in Ising interactions between quantum bits (qubits). A fundamental challenge in building a fully programmable quantum annealer is the competing requirements of full controllable all-to-all connectivity and the quasi-locality of the interactions between physical qubits. We present a scalable architecture with full connectivity, which can be implemented with local interactions only. The input of the optimization problem is encoded in local fields acting on an extended set of physical qubits. The output is—in the spirit of topological quantum memories—redundantly encoded in the physical qubits, resulting in an intrinsic fault tolerance. Our model can be understood as a lattice gauge theory, where long-range interactions are mediated by gauge constraints. The architecture can be realized on various platforms with local controllability, including superconducting qubits, NV-centers, quantum dots, and atomic systems. PMID:26601316

QuVis interactive simulations: tools to support quantum mechanics instruction

NASA Astrophysics Data System (ADS)

Kohnle, Antje

2015-04-01

Quantum mechanics holds a fascination for many students, but its mathematical complexity and counterintuitive results can present major barriers. The QuVis Quantum Mechanics Visualization Project (www.st-andrews.ac.uk/physics/quvis) aims to overcome these issues through the development and evaluation of interactive simulations with accompanying activities for the learning and teaching of quantum mechanics. Over 90 simulations are now available on the QuVis website. One collection of simulations is embedded in the Institute of Physics Quantum Physics website (quantumphysics.iop.org), which consists of freely available resources for an introductory course in quantum mechanics starting from two-level systems. Simulations support model-building by reducing complexity, focusing on fundamental ideas and making the invisible visible. They promote engaged exploration, sense-making and linking of multiple representations, and include high levels of interactivity and direct feedback. Simulations are research-based and evaluation with students informs all stages of the development process. Simulations are iteratively refined using student feedback in individual observation sessions and in-class trials. Evaluation has shown that the simulations can help students learn quantum mechanics concepts at both the introductory and advanced undergraduate level and that students perceive simulations to be beneficial to their learning. Recent activity includes the launch of a new collection of HTML5 simulations that run on both desktop and tablet-based devices and the introduction of a goal and reward structure in simulations through the inclusion of challenges. This presentation will give an overview of the QuVis resources, highlight recent work and outline future plans. QuVis is supported by the UK Institute of Physics, the UK Higher Education Academy and the University of St Andrews.

Enhancing light-harvesting power with coherent vibrational interactions: A quantum heat engine picture

NASA Astrophysics Data System (ADS)

Killoran, N.; Huelga, S. F.; Plenio, M. B.

2015-10-01

Recent evidence suggests that quantum effects may have functional importance in biological light-harvesting systems. Along with delocalized electronic excitations, it is now suspected that quantum coherent interactions with certain near-resonant vibrations may contribute to light-harvesting performance. However, the actual quantum advantage offered by such coherent vibrational interactions has not yet been established. We investigate a quantum design principle, whereby coherent exchange of single energy quanta between electronic and vibrational degrees of freedom can enhance a light-harvesting system's power above what is possible by thermal mechanisms alone. We present a prototype quantum heat engine which cleanly illustrates this quantum design principle and quantifies its quantum advantage using thermodynamic measures of performance. We also demonstrate the principle's relevance in parameter regimes connected to natural light-harvesting structures.

Simulation of wave packet tunneling of interacting identical particles

NASA Astrophysics Data System (ADS)

Lozovik, Yu. E.; Filinov, A. V.; Arkhipov, A. S.

2003-02-01

We demonstrate a different method of simulation of nonstationary quantum processes, considering the tunneling of two interacting identical particles, represented by wave packets. The used method of quantum molecular dynamics (WMD) is based on the Wigner representation of quantum mechanics. In the context of this method ensembles of classical trajectories are used to solve quantum Wigner-Liouville equation. These classical trajectories obey Hamiltonian-like equations, where the effective potential consists of the usual classical term and the quantum term, which depends on the Wigner function and its derivatives. The quantum term is calculated using local distribution of trajectories in phase space, therefore, classical trajectories are not independent, contrary to classical molecular dynamics. The developed WMD method takes into account the influence of exchange and interaction between particles. The role of direct and exchange interactions in tunneling is analyzed. The tunneling times for interacting particles are calculated.

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.

Enhancing light-harvesting power with coherent vibrational interactions: A quantum heat engine picture

DOE Office of Scientific and Technical Information (OSTI.GOV)

Killoran, N.; Huelga, S. F.; Plenio, M. B.

Recent evidence suggests that quantum effects may have functional importance in biological light-harvesting systems. Along with delocalized electronic excitations, it is now suspected that quantum coherent interactions with certain near-resonant vibrations may contribute to light-harvesting performance. However, the actual quantum advantage offered by such coherent vibrational interactions has not yet been established. We investigate a quantum design principle, whereby coherent exchange of single energy quanta between electronic and vibrational degrees of freedom can enhance a light-harvesting system’s power above what is possible by thermal mechanisms alone. We present a prototype quantum heat engine which cleanly illustrates this quantum design principlemore » and quantifies its quantum advantage using thermodynamic measures of performance. We also demonstrate the principle’s relevance in parameter regimes connected to natural light-harvesting structures.« less

On Predicting the Crystal Structure of Energetic Materials From Quantum Mechanics

DTIC Science & Technology

2008-12-01

DE ABSTRACT A quantum-mechanically-based potential energy function that describes interactions of dimers of the explosive ...method is capable of producing force fields for interactions of the molecular crystalline explosive RDX, and appears to be suitable to enable reliable...Ridge, TN. Byrd, E.F.C., Scuseria, G.E., Chabalowski, C.F., 2004: “An ab initio study of solid nitromethane , HMX, RDX and CL20: Successes and

Autonomous quantum to classical transitions and the generalized imaging theorem

NASA Astrophysics Data System (ADS)

Briggs, John S.; Feagin, James M.

2016-03-01

The mechanism of the transition of a dynamical system from quantum to classical mechanics is of continuing interest. Practically it is of importance for the interpretation of multi-particle coincidence measurements performed at macroscopic distances from a microscopic reaction zone. Here we prove the generalized imaging theorem which shows that the spatial wave function of any multi-particle quantum system, propagating over distances and times large on an atomic scale but still microscopic, and subject to deterministic external fields and particle interactions, becomes proportional to the initial momentum wave function where the position and momentum coordinates define a classical trajectory. Currently, the quantum to classical transition is considered to occur via decoherence caused by stochastic interaction with an environment. The imaging theorem arises from unitary Schrödinger propagation and so is valid without any environmental interaction. It implies that a simultaneous measurement of both position and momentum will define a unique classical trajectory, whereas a less complete measurement of say position alone can lead to quantum interference effects.

Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions

PubMed Central

2015-01-01

We parametrize a linear-scaling quantum mechanical force field called mDC for the accurate reproduction of nonbonded interactions. We provide a new benchmark database of accurate ab initio interactions between sulfur-containing molecules. A variety of nonbond databases are used to compare the new mDC method with other semiempirical, molecular mechanical, ab initio, and combined semiempirical quantum mechanical/molecular mechanical methods. It is shown that the molecular mechanical force field significantly and consistently reproduces the benchmark results with greater accuracy than the semiempirical models and our mDC model produces errors twice as small as the molecular mechanical force field. The comparisons between the methods are extended to the docking of drug candidates to the Cyclin-Dependent Kinase 2 protein receptor. We correlate the protein–ligand binding energies to their experimental inhibition constants and find that the mDC produces the best correlation. Condensed phase simulation of mDC water is performed and shown to produce O–O radial distribution functions similar to TIP4P-EW. PMID:24803856

Computational applications of the many-interacting-worlds interpretation of quantum mechanics.

PubMed

Sturniolo, Simone

2018-05-01

While historically many quantum-mechanical simulations of molecular dynamics have relied on the Born-Oppenheimer approximation to separate electronic and nuclear behavior, recently a great deal of interest has arisen in quantum effects in nuclear dynamics as well. Due to the computational difficulty of solving the Schrödinger equation in full, these effects are often treated with approximate methods. In this paper, we present an algorithm to tackle these problems using an extension to the many-interacting-worlds approach to quantum mechanics. This technique uses a kernel function to rebuild the probability density, and therefore, in contrast with the approximation presented in the original paper, it can be naturally extended to n-dimensional systems. This opens up the possibility of performing quantum ground-state searches with steepest-descent methods, and it could potentially lead to real-time quantum molecular-dynamics simulations. The behavior of the algorithm is studied in different potentials and numbers of dimensions and compared both to the original approach and to exact Schrödinger equation solutions whenever possible.

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

PubMed

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

2016-03-14

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

Quantum limits to gravity estimation with optomechanics

NASA Astrophysics Data System (ADS)

Armata, F.; Latmiral, L.; Plato, A. D. K.; Kim, M. S.

2017-10-01

We present a table-top quantum estimation protocol to measure the gravitational acceleration g by using an optomechanical cavity. In particular, we exploit the nonlinear quantum light-matter interaction between an optical field and a massive mirror acting as mechanical oscillator. The gravitational field influences the system dynamics affecting the phase of the cavity field during the interaction. Reading out such a phase carried by the radiation leaking from the cavity, we provide an estimate of the gravitational acceleration through interference measurements. Contrary to previous studies, having adopted a fully quantum description, we are able to propose a quantum analysis proving the ultimate bound to the estimability of the gravitational acceleration and verifying optimality of homodyne detection. Noticeably, thanks to the light-matter decoupling at the measurement time, no initial cooling of the mechanical oscillator is demanded in principle.

Exploring the propagation of relativistic quantum wavepackets in the trajectory-based formulation

NASA Astrophysics Data System (ADS)

Tsai, Hung-Ming; Poirier, Bill

2016-03-01

In the context of nonrelativistic quantum mechanics, Gaussian wavepacket solutions of the time-dependent Schrödinger equation provide useful physical insight. This is not the case for relativistic quantum mechanics, however, for which both the Klein-Gordon and Dirac wave equations result in strange and counterintuitive wavepacket behaviors, even for free-particle Gaussians. These behaviors include zitterbewegung and other interference effects. As a potential remedy, this paper explores a new trajectory-based formulation of quantum mechanics, in which the wavefunction plays no role [Phys. Rev. X, 4, 040002 (2014)]. Quantum states are represented as ensembles of trajectories, whose mutual interaction is the source of all quantum effects observed in nature—suggesting a “many interacting worlds” interpretation. It is shown that the relativistic generalization of the trajectory-based formulation results in well-behaved free-particle Gaussian wavepacket solutions. In particular, probability density is positive and well-localized everywhere, and its spatial integral is conserved over time—in any inertial frame. Finally, the ensemble-averaged wavepacket motion is along a straight line path through spacetime. In this manner, the pathologies of the wave-based relativistic quantum theory, as applied to wavepacket propagation, are avoided.

Novel systems and methods for quantum communication, quantum computation, and quantum simulation

NASA Astrophysics Data System (ADS)

Gorshkov, Alexey Vyacheslavovich

Precise control over quantum systems can enable the realization of fascinating applications such as powerful computers, secure communication devices, and simulators that can elucidate the physics of complex condensed matter systems. However, the fragility of quantum effects makes it very difficult to harness the power of quantum mechanics. In this thesis, we present novel systems and tools for gaining fundamental insights into the complex quantum world and for bringing practical applications of quantum mechanics closer to reality. We first optimize and show equivalence between a wide range of techniques for storage of photons in atomic ensembles. We describe experiments demonstrating the potential of our optimization algorithms for quantum communication and computation applications. Next, we combine the technique of photon storage with strong atom-atom interactions to propose a robust protocol for implementing the two-qubit photonic phase gate, which is an important ingredient in many quantum computation and communication tasks. In contrast to photon storage, many quantum computation and simulation applications require individual addressing of closely-spaced atoms, ions, quantum dots, or solid state defects. To meet this requirement, we propose a method for coherent optical far-field manipulation of quantum systems with a resolution that is not limited by the wavelength of radiation. While alkali atoms are currently the system of choice for photon storage and many other applications, we develop new methods for quantum information processing and quantum simulation with ultracold alkaline-earth atoms in optical lattices. We show how multiple qubits can be encoded in individual alkaline-earth atoms and harnessed for quantum computing and precision measurements applications. We also demonstrate that alkaline-earth atoms can be used to simulate highly symmetric systems exhibiting spin-orbital interactions and capable of providing valuable insights into strongly correlated physics of transition metal oxides, heavy fermion materials, and spin liquid phases. While ultracold atoms typically exhibit only short-range interactions, numerous exotic phenomena and practical applications require long-range interactions, which can be achieved with ultracold polar molecules. We demonstrate the possibility to engineer a repulsive interaction between polar molecules, which allows for the suppression of inelastic collisions, efficient evaporative cooling, and the creation of novel phases of polar molecules.

Recent Progress in Treating Protein-Ligand Interactions with Quantum-Mechanical Methods.

PubMed

Yilmazer, Nusret Duygu; Korth, Martin

2016-05-16

We review the first successes and failures of a "new wave" of quantum chemistry-based approaches to the treatment of protein/ligand interactions. These approaches share the use of "enhanced", dispersion (D), and/or hydrogen-bond (H) corrected density functional theory (DFT) or semi-empirical quantum mechanical (SQM) methods, in combination with ensemble weighting techniques of some form to capture entropic effects. Benchmark and model system calculations in comparison to high-level theoretical as well as experimental references have shown that both DFT-D (dispersion-corrected density functional theory) and SQM-DH (dispersion and hydrogen bond-corrected semi-empirical quantum mechanical) perform much more accurately than older DFT and SQM approaches and also standard docking methods. In addition, DFT-D might soon become and SQM-DH already is fast enough to compute a large number of binding modes of comparably large protein/ligand complexes, thus allowing for a more accurate assessment of entropic effects.

Combined multireference configuration interaction/ molecular dynamics approach for calculating solvatochromic shifts: application to the n(O) --> pi* electronic transition of formaldehyde.

PubMed

Xu, ZongRong; Matsika, Spiridoula

2006-11-02

A combined quantum mechanics/molecular mechanics method is described here for considering the solvatochromic shift of excited states in solution. The quantum mechanical solute is described using high level multireference configuration interaction methods (MRCI), while molecular dynamics is used for obtaining the structure of the solvent around the solute. The electrostatic effect of the solvent is included in the quantum description of the solute in an averaged way. This method is used to study solvent effects on the n(O) --> pi* electronic transition of formaldehyde in aqueous solution. The effects of solute polarization, basis sets, and dynamical correlation on the solvatochromic shift, and on dipole moments, have been investigated.

Hybrid plasmonic systems: from optical transparencies to strong coupling and entanglement

NASA Astrophysics Data System (ADS)

Gray, Stephen K.

2018-02-01

Classical electrodynamics and quantum mechanical models of quantum dots and molecules interacting with plasmonic systems are discussed. Calculations show that just one quantum dot interacting with a plasmonic system can lead to interesting optical effects, including optical transparencies and more general Fano resonance features that can be tailored with ultrafast laser pulses. Such effects can occur in the limit of moderate coupling between quantum dot and plasmonic system. The approach to the strong coupling regime is also discussed. In cases with two or more quantum dots within a plasmonic system, the possibility of quantum entanglement mediated through the dissipative plasmonic structure arises.

Complete Coherent Control of a Quantum Dot Strongly Coupled to a Nanocavity.

PubMed

Dory, Constantin; Fischer, Kevin A; Müller, Kai; Lagoudakis, Konstantinos G; Sarmiento, Tomas; Rundquist, Armand; Zhang, Jingyuan L; Kelaita, Yousif; Vučković, Jelena

2016-04-26

Strongly coupled quantum dot-cavity systems provide a non-linear configuration of hybridized light-matter states with promising quantum-optical applications. Here, we investigate the coherent interaction between strong laser pulses and quantum dot-cavity polaritons. Resonant excitation of polaritonic states and their interaction with phonons allow us to observe coherent Rabi oscillations and Ramsey fringes. Furthermore, we demonstrate complete coherent control of a quantum dot-photonic crystal cavity based quantum-bit. By controlling the excitation power and phase in a two-pulse excitation scheme we achieve access to the full Bloch sphere. Quantum-optical simulations are in good agreement with our experiments and provide insight into the decoherence mechanisms.

Complete Coherent Control of a Quantum Dot Strongly Coupled to a Nanocavity

NASA Astrophysics Data System (ADS)

Dory, Constantin; Fischer, Kevin A.; Müller, Kai; Lagoudakis, Konstantinos G.; Sarmiento, Tomas; Rundquist, Armand; Zhang, Jingyuan L.; Kelaita, Yousif; Vučković, Jelena

2016-04-01

Strongly coupled quantum dot-cavity systems provide a non-linear configuration of hybridized light-matter states with promising quantum-optical applications. Here, we investigate the coherent interaction between strong laser pulses and quantum dot-cavity polaritons. Resonant excitation of polaritonic states and their interaction with phonons allow us to observe coherent Rabi oscillations and Ramsey fringes. Furthermore, we demonstrate complete coherent control of a quantum dot-photonic crystal cavity based quantum-bit. By controlling the excitation power and phase in a two-pulse excitation scheme we achieve access to the full Bloch sphere. Quantum-optical simulations are in good agreement with our experiments and provide insight into the decoherence mechanisms.

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.

A Formulation of Quantum Field Theory Realizing a Sea of Interacting Dirac Particles

NASA Astrophysics Data System (ADS)

Finster, Felix

2011-08-01

In this survey article, we explain a few ideas behind the fermionic projector approach and summarize recent results which clarify the connection to quantum field theory. The fermionic projector is introduced, which describes the physical system by a collection of Dirac states, including the states of the Dirac sea. Formulating the interaction by an action principle for the fermionic projector, we obtain a consistent description of interacting quantum fields which reproduces the results of perturbative quantum field theory. We find a new mechanism for the generation of boson masses and obtain small corrections to the field equations which violate causality.

Demonstration of nonreciprocity in a microwave cavity optomechanical circuit

NASA Astrophysics Data System (ADS)

Peterson, Gabriel; Lecocq, Florent; Kotler, Shlomi; Cicak, Katarina; Simmonds, Raymond; Aumentado, Jose; Teufel, John

The ability to engineer nonreciprocal interactions is essential for many applications including quantum signal processing and quantum transduction. While attributes such as high efficiency and low added noise are always beneficial, for quantum applications these metrics are crucial. Here we present recent experimental results on a parametric, nonreciprocal microwave circuit based on the optomechanical interaction between a superconducting microwave resonator and a mechanically compliant vacuum gap capacitor. Unlike standard Faraday-based circulators, this parametric interaction does not require magnetic fields, and the direction of circulation can be controlled dynamically in situ. Looking forward, such devices could enable programmable, high-efficiency connections between disparate nodes of a quantum network.

Darwinism in quantum systems?

NASA Astrophysics Data System (ADS)

Iqbal, A.; Toor, A. H.

2002-03-01

We investigate the role of quantum mechanical effects in the central stability concept of evolutionary game theory, i.e., an evolutionarily stable strategy (ESS). Using two and three-player symmetric quantum games we show how the presence of quantum phenomenon of entanglement can be crucial to decide the course of evolutionary dynamics in a population of interacting individuals.

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

PubMed

Fox, Stephen J; Pittock, Chris; Tautermann, Christofer S; Fox, Thomas; Christ, Clara; Malcolm, N O J; Essex, Jonathan W; Skylaris, Chris-Kriton

2013-08-15

Schemes of increasing sophistication for obtaining free energies of binding have been developed over the years, where configurational sampling is used to include the all-important entropic contributions to the free energies. However, the quality of the results will also depend on the accuracy with which the intermolecular interactions are computed at each molecular configuration. In this context, the energy change associated with the rearrangement of electrons (electronic polarization and charge transfer) upon binding is a very important effect. Classical molecular mechanics force fields do not take this effect into account explicitly, and polarizable force fields and semiempirical quantum or hybrid quantum-classical (QM/MM) calculations are increasingly employed (at higher computational cost) to compute intermolecular interactions in free-energy schemes. In this work, we investigate the use of large-scale quantum mechanical calculations from first-principles as a way of fully taking into account electronic effects in free-energy calculations. We employ a one-step free-energy perturbation (FEP) scheme from a molecular mechanical (MM) potential to a quantum mechanical (QM) potential as a correction to thermodynamic integration calculations within the MM potential. We use this approach to calculate relative free energies of hydration of small aromatic molecules. Our quantum calculations are performed on multiple configurations from classical molecular dynamics simulations. The quantum energy of each configuration is obtained from density functional theory calculations with a near-complete psinc basis set on over 600 atoms using the ONETEP program.

Detection of light-matter interaction in the weak-coupling regime by quantum light

NASA Astrophysics Data System (ADS)

Bin, Qian; Lü, Xin-You; Zheng, Li-Li; Bin, Shang-Wu; Wu, Ying

2018-04-01

"Mollow spectroscopy" is a photon statistics spectroscopy, obtained by scanning the quantum light scattered from a source system. Here, we apply this technique to detect the weak light-matter interaction between the cavity and atom (or a mechanical oscillator) when the strong system dissipation is included. We find that the weak interaction can be measured with high accuracy when exciting the target cavity by quantum light scattered from the source halfway between the central peak and each side peak. This originally comes from the strong correlation of the injected quantum photons. In principle, our proposal can be applied into the normal cavity quantum electrodynamics system described by the Jaynes-Cummings model and an optomechanical system. Furthermore, it is state of the art for experiment even when the interaction strength is reduced to a very small value.

Virtual Learning Environment for Interactive Engagement with Advanced Quantum Mechanics

NASA Astrophysics Data System (ADS)

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

2016-06-01

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

Resonant electronic excitation energy transfer by Dexter mechanism in the quantum dot system

NASA Astrophysics Data System (ADS)

Samosvat, D. M.; Chikalova-Luzina, O. P.; Vyatkin, V. M.; Zegrya, G. G.

2016-11-01

In present work the energy transfer between quantum dots by the exchange (Dexter) mechanism is analysed. The interdot Coulomb interaction is taken into consideration. It is assumed that the quantum dot-donor and the quantum dot-acceptor are made from the same compound A3B5 and embedded in the matrix of other material creating potential barriers for electron and holes. The dependences of the energy transfer rate on the quantum-dot system parameters are found using the Kane model that provides the most adequate description spectra of semiconductors A3B5. Numerical calculations show that the rate of the energy transfer by Dexter mechanism is comparable to the rate of the energy transfer by electrostatic mechanism at the distances approaching to the contact ones.

Investigating the Effects of the Interaction Intensity in a Weak Measurement.

PubMed

Piacentini, Fabrizio; Avella, Alessio; Gramegna, Marco; Lussana, Rudi; Villa, Federica; Tosi, Alberto; Brida, Giorgio; Degiovanni, Ivo Pietro; Genovese, Marco

2018-05-03

Measurements are crucial in quantum mechanics, for fundamental research as well as for applicative fields like quantum metrology, quantum-enhanced measurements and other quantum technologies. In the recent years, weak-interaction-based protocols like Weak Measurements and Protective Measurements have been experimentally realized, showing peculiar features leading to surprising advantages in several different applications. In this work we analyze the validity range for such measurement protocols, that is, how the interaction strength affects the weak value extraction, by measuring different polarization weak values on heralded single photons. We show that, even in the weak interaction regime, the coupling intensity limits the range of weak values achievable, setting a threshold on the signal amplification effect exploited in many weak measurement based experiments.

The transactional interpretation of quantum mechanics

NASA Astrophysics Data System (ADS)

Cramer, John G.

2001-06-01

The transactional interpretation of quantum mechanics [1] was originally published in 1986 and is now about 14 years old. It is an explicitly nonlocal and Lorentz invariant alternative to the Copenhagen interpretation. It interprets the formalism for a quantum interaction as describing a "handshake" between retarded waves (ψ) and advanced waves (ψ*) for each quantum event or "transaction" in which energy, momentum, angular momentum, and other conserved quantities are transferred. The transactional interpretation offers the advantages that (1) it is actually "visible" in the formalism of quantum mechanics, (2) it is economical, involving fewer independent assumptions than its rivals, (3) it is paradox-free, resolving all of the paradoxes of standard quantum theory including nonlocality and wave function collapse, (4) it does not give a privileged role to observers or measurements, and (5) it permits the visualization of quantum events. We will review the transactional interpretation and some of its applications to "quantum paradoxes."

Making Sense of Bell's Theorem and Quantum Nonlocality

NASA Astrophysics Data System (ADS)

Boughn, Stephen

2017-05-01

Bell's theorem has fascinated physicists and philosophers since his 1964 paper, which was written in response to the 1935 paper of Einstein, Podolsky, and Rosen. Bell's theorem and its many extensions have led to the claim that quantum mechanics and by inference nature herself are nonlocal in the sense that a measurement on a system by an observer at one location has an immediate effect on a distant entangled system (one with which the original system has previously interacted). Einstein was repulsed by such "spooky action at a distance" and was led to question whether quantum mechanics could provide a complete description of physical reality. In this paper I argue that quantum mechanics does not require spooky action at a distance of any kind and yet it is entirely reasonable to question the assumption that quantum mechanics can provide a complete description of physical reality. The magic of entangled quantum states has little to do with entanglement and everything to do with superposition, a property of all quantum systems and a foundational tenet of quantum mechanics.

Elementary Quantum Mechanics in a High-Energy Process

ERIC Educational Resources Information Center

Denville, A.; And Others

1978-01-01

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

Models of S/π interactions in protein structures: Comparison of the H2S–benzene complex with PDB data

PubMed Central

Ringer, Ashley L.; Senenko, Anastasia; Sherrill, C. David

2007-01-01

S/π interactions are prevalent in biochemistry and play an important role in protein folding and stabilization. Geometries of cysteine/aromatic interactions found in crystal structures from the Brookhaven Protein Data Bank (PDB) are analyzed and compared with the equilibrium configurations predicted by high-level quantum mechanical results for the H2S–benzene complex. A correlation is observed between the energetically favorable configurations on the quantum mechanical potential energy surface of the H2S–benzene model and the cysteine/aromatic configurations most frequently found in crystal structures of the PDB. In contrast to some previous PDB analyses, configurations with the sulfur over the aromatic ring are found to be the most important. Our results suggest that accurate quantum computations on models of noncovalent interactions may be helpful in understanding the structures of proteins and other complex systems. PMID:17766371

Dimension-dependent stimulated radiative interaction of a single electron quantum wavepacket

NASA Astrophysics Data System (ADS)

Gover, Avraham; Pan, Yiming

2018-06-01

In the foundation of quantum mechanics, the spatial dimensions of electron wavepacket are understood only in terms of an expectation value - the probability distribution of the particle location. One can still inquire how the quantum electron wavepacket size affects a physical process. Here we address the fundamental physics problem of particle-wave duality and the measurability of a free electron quantum wavepacket. Our analysis of stimulated radiative interaction of an electron wavepacket, accompanied by numerical computations, reveals two limits. In the quantum regime of long wavepacket size relative to radiation wavelength, one obtains only quantum-recoil multiphoton sidebands in the electron energy spectrum. In the opposite regime, the wavepacket interaction approaches the limit of classical point-particle acceleration. The wavepacket features can be revealed in experiments carried out in the intermediate regime of wavepacket size commensurate with the radiation wavelength.

Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models.

PubMed

Curutchet, Carles; Cupellini, Lorenzo; Kongsted, Jacob; Corni, Stefano; Frediani, Luca; Steindal, Arnfinn Hykkerud; Guido, Ciro A; Scalmani, Giovanni; Mennucci, Benedetta

2018-03-13

Mixed multiscale quantum/molecular mechanics (QM/MM) models are widely used to explore the structure, reactivity, and electronic properties of complex chemical systems. Whereas such models typically include electrostatics and potentially polarization in so-called electrostatic and polarizable embedding approaches, respectively, nonelectrostatic dispersion and repulsion interactions are instead commonly described through classical potentials despite their quantum mechanical origin. Here we present an extension of the Tkatchenko-Scheffler semiempirical van der Waals (vdW TS ) scheme aimed at describing dispersion and repulsion interactions between quantum and classical regions within a QM/MM polarizable embedding framework. Starting from the vdW TS expression, we define a dispersion and a repulsion term, both of them density-dependent and consistently based on a Lennard-Jones-like potential. We explore transferable atom type-based parametrization strategies for the MM parameters, based on either vdW TS calculations performed on isolated fragments or on a direct estimation of the parameters from atomic polarizabilities taken from a polarizable force field. We investigate the performance of the implementation by computing self-consistent interaction energies for the S22 benchmark set, designed to represent typical noncovalent interactions in biological systems, in both equilibrium and out-of-equilibrium geometries. Overall, our results suggest that the present implementation is a promising strategy to include dispersion and repulsion in multiscale QM/MM models incorporating their explicit dependence on the electronic density.

Classical system boundaries cannot be determined within quantum Darwinism

NASA Astrophysics Data System (ADS)

Fields, Chris

Multiple observers who interact with environmental encodings of the states of a macroscopic quantum system S as required by quantum Darwinism cannot demonstrate that they are jointly observing S without a joint a priori assumption of a classical boundary separating S from its environment E. Quantum Darwinism cannot, therefore, be regarded as providing a purely quantum-mechanical explanation of the "emergence" of classicality.

Quantum mechanics and hidden superconformal symmetry

NASA Astrophysics Data System (ADS)

Bonezzi, R.; Corradini, O.; Latini, E.; Waldron, A.

2017-12-01

Solvability of the ubiquitous quantum harmonic oscillator relies on a spectrum generating osp (1 |2 ) superconformal symmetry. We study the problem of constructing all quantum mechanical models with a hidden osp (1 |2 ) symmetry on a given space of states. This problem stems from interacting higher spin models coupled to gravity. In one dimension, we show that the solution to this problem is the Vasiliev-Plyushchay family of quantum mechanical models with hidden superconformal symmetry obtained by viewing the harmonic oscillator as a one dimensional Dirac system, so that Grassmann parity equals wave function parity. These models—both oscillator and particlelike—realize all possible unitary irreducible representations of osp (1 |2 ).

Non-Abelian monopole in the parameter space of point-like interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ohya, Satoshi, E-mail: ohyasato@fjfi.cvut.cz

2014-12-15

We study non-Abelian geometric phase in N=2 supersymmetric quantum mechanics for a free particle on a circle with two point-like interactions at antipodal points. We show that non-Abelian Berry’s connection is that of SU(2) magnetic monopole discovered by Moody, Shapere and Wilczek in the context of adiabatic decoupling limit of diatomic molecule. - Highlights: • Supersymmetric quantum mechanics is an ideal playground for studying geometric phase. • We determine the parameter space of supersymmetric point-like interactions. • Berry’s connection is given by a Wu–Yang-like magnetic monopole in SU(2) Yang–Mills.

Cavity Optomechanics at Millikelvin Temperatures

NASA Astrophysics Data System (ADS)

Meenehan, Sean Michael

The field of cavity optomechanics, which concerns the coupling of a mechanical object's motion to the electromagnetic field of a high finesse cavity, allows for exquisitely sensitive measurements of mechanical motion, from large-scale gravitational wave detection to microscale accelerometers. Moreover, it provides a potential means to control and engineer the state of a macroscopic mechanical object at the quantum level, provided one can realize sufficiently strong interaction strengths relative to the ambient thermal noise. Recent experiments utilizing the optomechanical interaction to cool mechanical resonators to their motional quantum ground state allow for a variety of quantum engineering applications, including preparation of non-classical mechanical states and coherent optical to microwave conversion. Optomechanical crystals (OMCs), in which bandgaps for both optical and mechanical waves can be introduced through patterning of a material, provide one particularly attractive means for realizing strong interactions between high-frequency mechanical resonators and near-infrared light. Beyond the usual paradigm of cavity optomechanics involving isolated single mechanical elements, OMCs can also be fashioned into planar circuits for photons and phonons, and arrays of optomechanical elements can be interconnected via optical and acoustic waveguides. Such coupled OMC arrays have been proposed as a way to realize quantum optomechanical memories, nanomechanical circuits for continuous variable quantum information processing and phononic quantum networks, and as a platform for engineering and studying quantum many-body physics of optomechanical meta-materials. However, while ground state occupancies (that is, average phonon occupancies less than one) have been achieved in OMC cavities utilizing laser cooling techniques, parasitic absorption and the concomitant degradation of the mechanical quality factor fundamentally limit this approach. On the other hand, the high mechanical frequency of these systems allows for the possibility of using a dilution refrigerator to simultaneously achieve low thermal occupancy and long mechanical coherence time by passively cooling the device to the millikelvin regime. This thesis describes efforts to realize the measurement of OMC cavities inside a dilution refrigerator, including the development of fridge-compatible optical coupling schemes and the characterization of the heating dynamics of the mechanical resonator at sub-kelvin temperatures. We will begin by summarizing the theoretical framework used to describe cavity optomechanical systems, as well as a handful of the quantum applications envisioned for such devices. Then, we will present background on the design of the nanobeam OMC cavities used for this work, along with details of the design and characterization of tapered fiber couplers for optical coupling inside the fridge. Finally, we will present measurements of the devices at fridge base temperatures of Tf = 10 mK, using both heterodyne spectroscopy and time-resolved sideband photon counting, as well as detailed analysis of the prospects for future quantum applications based on the observed optically-induced heating.

Autonomous quantum to classical transitions and the generalized imaging theorem

DOE PAGES

Briggs, John S.; Feagin, James M.

2016-03-16

The mechanism of the transition of a dynamical system from quantum to classical mechanics is of continuing interest. Practically it is of importance for the interpretation of multi-particle coincidence measurements performed at macroscopic distances from a microscopic reaction zone. We prove the generalized imaging theorem which shows that the spatial wave function of any multi-particle quantum system, propagating over distances and times large on an atomic scale but still microscopic, and subject to deterministic external fields and particle interactions, becomes proportional to the initial momentum wave function where the position and momentum coordinates define a classical trajectory. Now, the quantummore » to classical transition is considered to occur via decoherence caused by stochastic interaction with an environment. The imaging theorem arises from unitary Schrödinger propagation and so is valid without any environmental interaction. It implies that a simultaneous measurement of both position and momentum will define a unique classical trajectory, whereas a less complete measurement of say position alone can lead to quantum interference effects.« less

Combined spectroscopic, molecular docking and quantum mechanics study of β-casein and p-coumaric acid interactions following thermal treatment.

PubMed

Kaur, Jasmeet; Katopo, Lita; Hung, Andrew; Ashton, John; Kasapis, Stefan

2018-06-30

The molecular nature of interactions between β-casein and p-coumaric acid was studied following exposure of their solutions to ultra-high temperature (UHT at 145 °C). Interactions were characterised by employing multi-spectroscopic methods, molecular docking and quantum mechanics calculations. FTIR demonstrates that the ligand lies in the vicinity of the protein, hence inverting the absorbance spectrum of the complex. This outcome changes the conformational characteristics of the protein leading to a flexible and open structure that accommodates the phenolic microconstituent. Results are supported by UV-vis, CD and fluorescence quenching showing considerable shifts in spectra with complexation. Molecular docking indicates that there is at least a hydrogen bond between p-coumaric acid and the peptide backbone of isoleucine (Ile27). Quantum mechanics calculations further argue that changes in experimental observations are also due to a covalent interaction in the protein-phenolic adduct, which according to the best predicted binding pose involves the side chain of lysine 47. Copyright © 2018. Published by Elsevier Ltd.

Enhanced nonlinear interactions in quantum optomechanics via mechanical amplification

PubMed Central

Lemonde, Marc-Antoine; Didier, Nicolas; Clerk, Aashish A.

2016-01-01

The quantum nonlinear regime of optomechanics is reached when nonlinear effects of the radiation pressure interaction are observed at the single-photon level. This requires couplings larger than the mechanical frequency and cavity-damping rate, and is difficult to achieve experimentally. Here we show how to exponentially enhance the single-photon optomechanical coupling strength using only additional linear resources. Our method is based on using a large-amplitude, strongly detuned mechanical parametric drive to amplify mechanical zero-point fluctuations and hence enhance the radiation pressure interaction. It has the further benefit of allowing time-dependent control, enabling pulsed schemes. For a two-cavity optomechanical set-up, we show that our scheme generates photon blockade for experimentally accessible parameters, and even makes the production of photonic states with negative Wigner functions possible. We discuss how our method is an example of a more general strategy for enhancing boson-mediated two-particle interactions and nonlinearities. PMID:27108814

Canonical partition functions: ideal quantum gases, interacting classical gases, and interacting quantum gases

NASA Astrophysics Data System (ADS)

Zhou, Chi-Chun; Dai, Wu-Sheng

2018-02-01

In statistical mechanics, for a system with a fixed number of particles, e.g. a finite-size system, strictly speaking, the thermodynamic quantity needs to be calculated in the canonical ensemble. Nevertheless, the calculation of the canonical partition function is difficult. In this paper, based on the mathematical theory of the symmetric function, we suggest a method for the calculation of the canonical partition function of ideal quantum gases, including ideal Bose, Fermi, and Gentile gases. Moreover, we express the canonical partition functions of interacting classical and quantum gases given by the classical and quantum cluster expansion methods in terms of the Bell polynomial in mathematics. The virial coefficients of ideal Bose, Fermi, and Gentile gases are calculated from the exact canonical partition function. The virial coefficients of interacting classical and quantum gases are calculated from the canonical partition function by using the expansion of the Bell polynomial, rather than calculated from the grand canonical potential.

Hybrid Systems: Cold Atoms Coupled to Micro Mechanical Oscillators =

NASA Astrophysics Data System (ADS)

Montoya Monge, Cris A.

Micro mechanical oscillators can serve as probes in precision measurements, as transducers to mediate photon-phonon interactions, and when functionalized with magnetic material, as tools to manipulate spins in quantum systems. This dissertation includes two projects where the interactions between cold atoms and mechanical oscillators are studied. In one of the experiments, we have manipulated the Zeeman state of magnetically trapped Rubidium atoms with a magnetic micro cantilever. The results show a spatially localized effect produced by the cantilever that agrees with Landau-Zener theory. In the future, such a scalable system with highly localized interactions and the potential for single-spin sensitivity could be useful for applications in quantum information science or quantum simulation. In a second experiment, work is in progress to couple a sample of optically trapped Rubidium atoms to a levitated nanosphere via an optical lattice. This coupling enables the cooling of the center-of-mass motion of the nanosphere by laser cooling the atoms. In this system, the atoms are trapped in the optical lattice while the sphere is levitated in a separate vacuum chamber by a single-beam optical tweezer. Theoretical analysis of such a system has determined that cooling the center-of-mass motion of the sphere to its quantum ground state is possible, even when starting at room temperature, due to the excellent environmental decoupling achievable in this setup. Nanospheres cooled to the quantum regime can provide new tests of quantum behavior at mesoscopic scales and have novel applications in precision sensing.

Investigating and improving student understanding of quantum mechanics in the context of single photon interference

NASA Astrophysics Data System (ADS)

Marshman, Emily; Singh, Chandralekha

2017-06-01

Single photon experiments involving a Mach-Zehnder interferometer can illustrate the fundamental principles of quantum mechanics, e.g., the wave-particle duality of a single photon, single photon interference, and the probabilistic nature of quantum measurement involving single photons. These experiments explicitly make the connection between the abstract quantum theory and concrete laboratory settings and have the potential to help students develop a solid grasp of the foundational issues in quantum mechanics. Here we describe students' conceptual difficulties with these topics in the context of Mach-Zehnder interferometer experiments with single photons and how the difficulties found in written surveys and individual interviews were used as a guide in the development of a Quantum Interactive Learning Tutorial (QuILT). The QuILT uses an inquiry-based approach to learning and takes into account the conceptual difficulties found via research to help upper-level undergraduate and graduate students learn about foundational quantum mechanics concepts using the concrete quantum optics context. It strives to help students learn the basics of quantum mechanics in the context of single photon experiment, develop the ability to apply fundamental quantum principles to experimental situations in quantum optics, and explore the differences between classical and quantum ideas in a concrete context. We discuss the findings from in-class evaluations suggesting that the QuILT was effective in helping students learn these abstract concepts.

The Classical Theory of Light Colors: a Paradigm for Description of Particle Interactions

NASA Astrophysics Data System (ADS)

Mazilu, Nicolae; Agop, Maricel; Gatu, Irina; Iacob, Dan Dezideriu; Butuc, Irina; Ghizdovat, Vlad

2016-06-01

The color is an interaction property: of the interaction of light with matter. Classically speaking it is therefore akin to the forces. But while forces engendered the mechanical view of the world, the colors generated the optical view. One of the modern concepts of interaction between the fundamental particles of matter - the quantum chromodynamics - aims to fill the gap between mechanics and optics, in a specific description of strong interactions. We show here that this modern description of the particle interactions has ties with both the classical and quantum theories of light, regardless of the connection between forces and colors. In a word, the light is a universal model in the description of matter. The description involves classical Yang-Mills fields related to color.

Systematic study of imidazoles inhibiting IDO1 via the integration of molecular mechanics and quantum mechanics calculations.

PubMed

Zou, Yi; Wang, Fang; Wang, Yan; Guo, Wenjie; Zhang, Yihua; Xu, Qiang; Lai, Yisheng

2017-05-05

Indoleamine 2,3-dioxygenase 1 (IDO1) is regarded as an attractive target for cancer immunotherapy. To rationalize the detailed interactions between IDO1 and its inhibitors at the atomic level, an integrated computational approach by combining molecular mechanics and quantum mechanics methods was employed in this report. Specifically, the binding modes of 20 inhibitors was initially investigated using the induced fit docking (IFD) protocol, which outperformed other two docking protocols in terms of correctly predicting ligand conformations. Secondly, molecular dynamics (MD) simulations and MM/PBSA free energy calculations were employed to determine the dynamic binding process and crucial residues were confirmed through close contact analysis, hydrogen-bond analysis and binding free energy decomposition calculations. Subsequent quantum mechanics and nonbonding interaction analysis were carried out to provide in-depth explanations on the critical role of those key residues, and Arg231 and 7-propionate of the heme group were major contributors to ligand binding, which lowed a great amount of interaction energy. We anticipate that these findings will be valuable for enzymatic studies and rational drug design. Copyright © 2017. Published by Elsevier Masson SAS.

Relation between quantum fluctuations and the performance enhancement of quantum annealing in a nonstoquastic Hamiltonian

NASA Astrophysics Data System (ADS)

Susa, Yuki; Jadebeck, Johann F.; Nishimori, Hidetoshi

2017-04-01

We study the relation between quantum fluctuations and the significant enhancement of the performance of quantum annealing in a mean-field Hamiltonian. First-order quantum phase transitions were shown to be reduced to second order by antiferromagnetic transverse interactions in a mean-field-type many-body-interacting Ising spin system in a transverse field, which means an exponential speedup of quantum annealing by adiabatic quantum computation. We investigate if and how quantum effects manifest themselves around these first- and second-order phase transitions to understand if the antiferromagnetic transverse interactions appended to the conventional transverse-field Ising model induce notable quantum effects. By measuring the proximity of the semiclassical spin-coherent state to the true ground state as well as the magnitude of the concurrence representing entanglement, we conclude that significant quantum fluctuations exist around second-order transitions, whereas quantum effects are much less prominent at first-order transitions. Although the location of the transition point can be predicted by the classical picture, system properties near the transition need quantum-mechanical descriptions for a second-order transition but not necessarily for first order. It is also found that quantum fluctuations are large within the ferromagnetic phase after a second-order transition from the paramagnetic phase. These results suggest that the antiferromagnetic transverse interactions induce marked quantum effects, and this fact would be related to closely to the significant enhancement of the performance of quantum annealing.

Time-dependent perturbation of a two-state quantum mechanical system

NASA Technical Reports Server (NTRS)

Dion, D. R.

1974-01-01

A two- (nondegenerate) level quantum system interacting with a classical monochromatic radiation field is described. The existing work on this problem is reviewed and some novel aspects of the problems are presented.

Effectiveness of Interactive Tutorials in Promoting "Which-Path" Information Reasoning in Advanced Quantum Mechanics

ERIC Educational Resources Information Center

Maries, Alexandru; Sayer, Ryan; Singh, Chandralekha

2017-01-01

Research suggests that introductory physics students often have difficulty using a concept in contexts different from the ones in which they learned it without explicit guidance to help them make the connection between the different contexts. We have been investigating advanced students' learning of quantum mechanics concepts and have developed…

Resonant electronic excitation energy transfer by exchange mechanism in the quantum dot system

NASA Astrophysics Data System (ADS)

Chikalova-Luzina, O. P.; Samosvat, D. M.; Vyatkin, V. M.; Zegrya, G. G.

2017-11-01

A microscopic theory of nonradiative resonance energy transfer between spherical A3B5 semiconductor quantum dots by the exchange mechanism is suggested. The interdot Coulomb interaction is taken into consideration. It is assumed that the quantum dot-donor and the quantum dot-acceptor are made from the same A3B5 compound and are embedded in the matrix of another material that produces potential barriers for electrons and holes. The dependences of the energy transfer rate on the quantum-dot system parameters are found in the frame of the Kane model that provides the most adequate description of the real spectra of A3B5 semiconductors. The analytical treatment is carried out with using the density matrix method, which enabled us to perform an energy transfer analysis both in the weak-interaction approximation and in the strong-interaction approximation. The numerical calculations showed the saturation of the energy transfer rate at the distances between the donor and the acceptor approaching the contact one. The contributions of the exchange and direct Coulomb intractions can be of the same order at the small distances and can have the same value in the saturation range.

From classical to quantum mechanics: ``How to translate physical ideas into mathematical language''

NASA Astrophysics Data System (ADS)

Bergeron, H.

2001-09-01

Following previous works by E. Prugovečki [Physica A 91A, 202 (1978) and Stochastic Quantum Mechanics and Quantum Space-time (Reidel, Dordrecht, 1986)] on common features of classical and quantum mechanics, we develop a unified mathematical framework for classical and quantum mechanics (based on L2-spaces over classical phase space), in order to investigate to what extent quantum mechanics can be obtained as a simple modification of classical mechanics (on both logical and analytical levels). To obtain this unified framework, we split quantum theory in two parts: (i) general quantum axiomatics (a system is described by a state in a Hilbert space, observables are self-adjoints operators, and so on) and (ii) quantum mechanics proper that specifies the Hilbert space as L2(Rn); the Heisenberg rule [pi,qj]=-iℏδij with p=-iℏ∇, the free Hamiltonian H=-ℏ2Δ/2m and so on. We show that general quantum axiomatics (up to a supplementary "axiom of classicity") can be used as a nonstandard mathematical ground to formulate physical ideas and equations of ordinary classical statistical mechanics. So, the question of a "true quantization" with "ℏ" must be seen as an independent physical problem not directly related with quantum formalism. At this stage, we show that this nonstandard formulation of classical mechanics exhibits a new kind of operation that has no classical counterpart: this operation is related to the "quantization process," and we show why quantization physically depends on group theory (the Galilei group). This analytical procedure of quantization replaces the "correspondence principle" (or canonical quantization) and allows us to map classical mechanics into quantum mechanics, giving all operators of quantum dynamics and the Schrödinger equation. The great advantage of this point of view is that quantization is based on concrete physical arguments and not derived from some "pure algebraic rule" (we exhibit also some limit of the correspondence principle). Moreover spins for particles are naturally generated, including an approximation of their interaction with magnetic fields. We also recover by this approach the semi-classical formalism developed by E. Prugovečki [Stochastic Quantum Mechanics and Quantum Space-time (Reidel, Dordrecht, 1986)].

Improving Students' Understanding of Quantum Measurement. II. Development of Research-Based Learning Tools

ERIC Educational Resources Information Center

Zhu, Guangtian; Singh, Chandralekha

2012-01-01

We describe the development and implementation of research-based learning tools such as the Quantum Interactive Learning Tutorials and peer-instruction tools to reduce students' common difficulties with issues related to measurement in quantum mechanics. A preliminary evaluation shows that these learning tools are effective in improving students'…

Artificial Life in Quantum Technologies

NASA Astrophysics Data System (ADS)

Alvarez-Rodriguez, Unai; Sanz, Mikel; Lamata, Lucas; Solano, Enrique

2016-02-01

We develop a quantum information protocol that models the biological behaviours of individuals living in a natural selection scenario. The artificially engineered evolution of the quantum living units shows the fundamental features of life in a common environment, such as self-replication, mutation, interaction of individuals, and death. We propose how to mimic these bio-inspired features in a quantum-mechanical formalism, which allows for an experimental implementation achievable with current quantum platforms. This study paves the way for the realization of artificial life and embodied evolution with quantum technologies.

Quantum-mechanical transport equation for atomic systems.

NASA Technical Reports Server (NTRS)

Berman, P. R.

1972-01-01

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

Quantum mechanical modeling the emission pattern and polarization of nanoscale light emitting diodes.

PubMed

Wang, Rulin; Zhang, Yu; Bi, Fuzhen; Frauenheim, Thomas; Chen, GuanHua; Yam, ChiYung

2016-07-21

Understanding of the electroluminescence (EL) mechanism in optoelectronic devices is imperative for further optimization of their efficiency and effectiveness. Here, a quantum mechanical approach is formulated for modeling the EL processes in nanoscale light emitting diodes (LED). Based on non-equilibrium Green's function quantum transport equations, interactions with the electromagnetic vacuum environment are included to describe electrically driven light emission in the devices. The presented framework is illustrated by numerical simulations of a silicon nanowire LED device. EL spectra of the nanowire device under different bias voltages are obtained and, more importantly, the radiation pattern and polarization of optical emission can be determined using the current approach. This work is an important step forward towards atomistic quantum mechanical modeling of the electrically induced optical response in nanoscale systems.

Students' Understanding of Stern Gerlach Experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu Guangtian; Singh, Chandralekha

2009-11-05

The Stern Gerlach experiment has played a central role in the discovery of spin angular momentum and it has also played a pivotal role in elucidating foundational issues in quantum mechanics. Here, we discuss investigation of students' difficulties related to the Stern Gerlach experiment by giving written tests and interviewing advanced undergraduate and graduate students in quantum mechanics. We also discuss preliminary data that suggest that the Quantum Interactive Learning Tutorial (QuILT) related to the Stern Gerlach experiment is helpful in improving students' understanding of these concepts.

Magnetic resonance: Using computer simulations and visualizations to connect quantum theory with classical concepts

NASA Astrophysics Data System (ADS)

Engelhardt, Larry

2015-12-01

We discuss how computers can be used to solve the ordinary differential equations that provide a quantum mechanical description of magnetic resonance. By varying the parameters in these equations and visually exploring how these parameters affect the results, students can quickly gain insights into the nature of magnetic resonance that go beyond the standard presentation found in quantum mechanics textbooks. The results were generated using an IPython notebook, which we provide as an online supplement with interactive plots and animations.

Noncommutative quantum mechanics

NASA Astrophysics Data System (ADS)

Gamboa, J.; Loewe, M.; Rojas, J. C.

2001-09-01

A general noncommutative quantum mechanical system in a central potential V=V(r) in two dimensions is considered. The spectrum is bounded from below and, for large values of the anticommutative parameter θ, we find an explicit expression for the eigenvalues. In fact, any quantum mechanical system with these characteristics is equivalent to a commutative one in such a way that the interaction V(r) is replaced by V=V(HHO,Lz), where HHO is the Hamiltonian of the two-dimensional harmonic oscillator and Lz is the z component of the angular momentum. For other finite values of θ the model can be solved by using perturbation theory.

A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solution based upon a mixed quantum-classical approximation. II. Proton transfer reaction in non-polar solvent

NASA Astrophysics Data System (ADS)

Kojima, H.; Yamada, A.; Okazaki, S.

2015-05-01

The intramolecular proton transfer reaction of malonaldehyde in neon solvent has been investigated by mixed quantum-classical molecular dynamics (QCMD) calculations and fully classical molecular dynamics (FCMD) calculations. Comparing these calculated results with those for malonaldehyde in water reported in Part I [A. Yamada, H. Kojima, and S. Okazaki, J. Chem. Phys. 141, 084509 (2014)], the solvent dependence of the reaction rate, the reaction mechanism involved, and the quantum effect therein have been investigated. With FCMD, the reaction rate in weakly interacting neon is lower than that in strongly interacting water. However, with QCMD, the order of the reaction rates is reversed. To investigate the mechanisms in detail, the reactions were categorized into three mechanisms: tunneling, thermal activation, and barrier vanishing. Then, the quantum and solvent effects were analyzed from the viewpoint of the reaction mechanism focusing on the shape of potential energy curve and its fluctuations. The higher reaction rate that was found for neon in QCMD compared with that found for water solvent arises from the tunneling reactions because of the nearly symmetric double-well shape of the potential curve in neon. The thermal activation and barrier vanishing reactions were also accelerated by the zero-point energy. The number of reactions based on these two mechanisms in water was greater than that in neon in both QCMD and FCMD because these reactions are dominated by the strength of solute-solvent interactions.

Quantum-mechanical analysis of low-gain free-electron laser oscillators

NASA Astrophysics Data System (ADS)

Fares, H.; Yamada, M.; Chiadroni, E.; Ferrario, M.

2018-05-01

In the previous classical theory of the low-gain free-electron laser (FEL) oscillators, the electron is described as a point-like particle, a delta function in the spatial space. On the other hand, in the previous quantum treatments, the electron is described as a plane wave with a single momentum state, a delta function in the momentum space. In reality, an electron must have statistical uncertainties in the position and momentum domains. Then, the electron is neither a point-like charge nor a plane wave of a single momentum. In this paper, we rephrase the theory of the low-gain FEL where the interacting electron is represented quantum mechanically by a plane wave with a finite spreading length (i.e., a wave packet). Using the concepts of the transformation of reference frames and the statistical quantum mechanics, an expression for the single-pass radiation gain is derived. The spectral broadening of the radiation is expressed in terms of the spreading length of an electron, the relaxation time characterizing the energy spread of electrons, and the interaction time. We introduce a comparison between our results and those obtained in the already known classical analyses where a good agreement between both results is shown. While the correspondence between our results and the classical results are shown, novel insights into the electron dynamics and the interaction mechanism are presented.

Quantum interference in plasmonic circuits.

PubMed

Heeres, Reinier W; Kouwenhoven, Leo P; Zwiller, Valery

2013-10-01

Surface plasmon polaritons (plasmons) are a combination of light and a collective oscillation of the free electron plasma at metal/dielectric interfaces. This interaction allows subwavelength confinement of light beyond the diffraction limit inherent to dielectric structures. As a result, the intensity of the electromagnetic field is enhanced, with the possibility to increase the strength of the optical interactions between waveguides, light sources and detectors. Plasmons maintain non-classical photon statistics and preserve entanglement upon transmission through thin, patterned metallic films or weakly confining waveguides. For quantum applications, it is essential that plasmons behave as indistinguishable quantum particles. Here we report on a quantum interference experiment in a nanoscale plasmonic circuit consisting of an on-chip plasmon beamsplitter with integrated superconducting single-photon detectors to allow efficient single plasmon detection. We demonstrate a quantum-mechanical interaction between pairs of indistinguishable surface plasmons by observing Hong-Ou-Mandel (HOM) interference, a hallmark non-classical interference effect that is the basis of linear optics-based quantum computation. Our work shows that it is feasible to shrink quantum optical experiments to the nanoscale and offers a promising route towards subwavelength quantum optical networks.

Quantum algorithms for quantum field theories.

PubMed

Jordan, Stephen P; Lee, Keith S M; Preskill, John

2012-06-01

Quantum field theory reconciles quantum mechanics and special relativity, and plays a central role in many areas of physics. We developed a quantum algorithm to compute relativistic scattering probabilities in a massive quantum field theory with quartic self-interactions (φ(4) theory) in spacetime of four and fewer dimensions. Its run time is polynomial in the number of particles, their energy, and the desired precision, and applies at both weak and strong coupling. In the strong-coupling and high-precision regimes, our quantum algorithm achieves exponential speedup over the fastest known classical algorithm.

1−1=Counterfactual: on the potency and significance of quantum non-events

PubMed Central

Cohen, E.

2016-01-01

We study the unique role played in quantum mechanics by non-events or ‘counterfactuals’. Our earlier analysis of ‘quantum oblivion’ has revealed some subtle stages in the measurement process, which may end up in self-cancellation. To these findings, we now add two insights derived by two time-symmetric interpretations of quantum mechanics. (i) Like all quantum interactions, the non-event is formed by the conjunction of forward-plus-backward-evolving wave functions. (ii) Then, it is another feature of such dual evolutions, namely the involvement of negative masses and energies, that enables Nature to make some events ‘unhappen’ while leaving causal traces. PMID:27091159

1-1=Counterfactual: on the potency and significance of quantum non-events.

PubMed

Elitzur, A C; Cohen, E

2016-05-28

We study the unique role played in quantum mechanics by non-events or 'counterfactuals'. Our earlier analysis of 'quantum oblivion' has revealed some subtle stages in the measurement process, which may end up in self-cancellation. To these findings, we now add two insights derived by two time-symmetric interpretations of quantum mechanics. (i) Like all quantum interactions, the non-event is formed by the conjunction of forward-plus-backward-evolving wave functions. (ii) Then, it is another feature of such dual evolutions, namely the involvement of negative masses and energies, that enables Nature to make some events 'unhappen' while leaving causal traces. © 2016 The Author(s).

Emission switching in carbon dots coated CdTe quantum dots driving by pH dependent hetero-interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dai, Xiao; Wang, Hao; Yi, Qinghua

2015-11-16

Due to the different emission mechanism between fluorescent carbon dots and semiconductor quantum dots (QDs), it is of interest to explore the potential emission in hetero-structured carbon dots/semiconducting QDs. Herein, we design carbon dots coated CdTe QDs (CDQDs) and investigate their inherent emission. We demonstrate switchable emission for the hetero-interactions of the CDQDs. Optical analyses indicate electron transfer between the carbon dots and the CdTe QDs. A heterojunction electron process is proposed as the driving mechanism based on N atom protonation of the carbon dots. This work advances our understanding of the interaction mechanism of the heterostructured CDQDs and benefitsmore » the future development of optoelectronic nanodevices with new functionalities.« less

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

NASA Astrophysics Data System (ADS)

Zollman, Dean

2004-10-01

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

QUANTUM: The Exhibition - quantum at the museum

NASA Astrophysics Data System (ADS)

Laforest, Martin; Olano, Angela; Day-Hamilton, Tobi

Distilling the essence of quantum phenomena, and how they are being harnessed to develop powerful quantum technologies, into a series of bite-sized, elementary-school-level pieces is what the scientific outreach team at the University of Waterloo's Institute for Quantum Computing was tasked with. QUANTUM: The Exhibition uses a series of informational panels, multimedia and interactive displays to introduce visitors to quantum phenomena and how they will revolutionize computing, information security and sensing. We'll discuss some of the approaches we took to convey the essence and impact of quantum mechanics and technologies to a lay audience while ensuring scientific accuracy.

The Physics of Semiconductors

NASA Astrophysics Data System (ADS)

Brennan, Kevin F.

1999-02-01

Modern fabrication techniques have made it possible to produce semiconductor devices whose dimensions are so small that quantum mechanical effects dominate their behavior. This book describes the key elements of quantum mechanics, statistical mechanics, and solid-state physics that are necessary in understanding these modern semiconductor devices. The author begins with a review of elementary quantum mechanics, and then describes more advanced topics, such as multiple quantum wells. He then disusses equilibrium and nonequilibrium statistical mechanics. Following this introduction, he provides a thorough treatment of solid-state physics, covering electron motion in periodic potentials, electron-phonon interaction, and recombination processes. The final four chapters deal exclusively with real devices, such as semiconductor lasers, photodiodes, flat panel displays, and MOSFETs. The book contains many homework exercises and is suitable as a textbook for electrical engineering, materials science, or physics students taking courses in solid-state device physics. It will also be a valuable reference for practicing engineers in optoelectronics and related areas.

Probing dynamical symmetry breaking using quantum-entangled photons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Hao; Piryatinski, Andrei; Jerke, Jonathan

Here, we present an input/output analysis of photon-correlation experiments whereby a quantum mechanically entangled bi-photon state interacts with a material sample placed in one arm of a Hong–Ou–Mandel apparatus. We show that the output signal contains detailed information about subsequent entanglement with the microscopic quantum states in the sample. In particular, we apply the method to an ensemble of emitters interacting with a common photon mode within the open-system Dicke model. Our results indicate considerable dynamical information concerning spontaneous symmetry breaking can be revealed with such an experimental system.

Probing dynamical symmetry breaking using quantum-entangled photons

DOE PAGES

Li, Hao; Piryatinski, Andrei; Jerke, Jonathan; ...

2017-11-15

Here, we present an input/output analysis of photon-correlation experiments whereby a quantum mechanically entangled bi-photon state interacts with a material sample placed in one arm of a Hong–Ou–Mandel apparatus. We show that the output signal contains detailed information about subsequent entanglement with the microscopic quantum states in the sample. In particular, we apply the method to an ensemble of emitters interacting with a common photon mode within the open-system Dicke model. Our results indicate considerable dynamical information concerning spontaneous symmetry breaking can be revealed with such an experimental system.

Anisotropic exchange interaction induced by a single photon in semiconductor microcavities

NASA Astrophysics Data System (ADS)

Chiappe, G.; Fernández-Rossier, J.; Louis, E.; Anda, E. V.

2005-12-01

We investigate coupling of localized spins in a semiconductor quantum dot embedded in a microcavity. The lowest cavity mode and the quantum dot exciton are coupled and close in energy, forming a polariton. The fermions forming the exciton interact with localized spins via exchange. Exact diagonalization of a Hamiltonian in which photons, spins, and excitons are treated quantum mechanically shows that a single polariton induces a sizable indirect anisotropic exchange interaction between spins. At sufficiently low temperatures strong ferromagnetic correlations show up without an appreciable increase in exciton population. In the case of a (Cd,Mn)Te quantum dot, Mn-Mn ferromagnetic coupling is still significant at 1 K : spin-spin correlation around 3 for exciton occupation smaller than 0.3. We find that the interaction mediated by photon-polaritons is 10 times stronger than the one induced by a classical field for equal Rabi splitting.

Real-time dynamics of lattice gauge theories with a few-qubit quantum computer

NASA Astrophysics Data System (ADS)

Martinez, Esteban A.; Muschik, Christine A.; Schindler, Philipp; Nigg, Daniel; Erhard, Alexander; Heyl, Markus; Hauke, Philipp; Dalmonte, Marcello; Monz, Thomas; Zoller, Peter; Blatt, Rainer

2016-06-01

Gauge theories are fundamental to our understanding of interactions between the elementary constituents of matter as mediated by gauge bosons. However, computing the real-time dynamics in gauge theories is a notorious challenge for classical computational methods. This has recently stimulated theoretical effort, using Feynman’s idea of a quantum simulator, to devise schemes for simulating such theories on engineered quantum-mechanical devices, with the difficulty that gauge invariance and the associated local conservation laws (Gauss laws) need to be implemented. Here we report the experimental demonstration of a digital quantum simulation of a lattice gauge theory, by realizing (1 + 1)-dimensional quantum electrodynamics (the Schwinger model) on a few-qubit trapped-ion quantum computer. We are interested in the real-time evolution of the Schwinger mechanism, describing the instability of the bare vacuum due to quantum fluctuations, which manifests itself in the spontaneous creation of electron-positron pairs. To make efficient use of our quantum resources, we map the original problem to a spin model by eliminating the gauge fields in favour of exotic long-range interactions, which can be directly and efficiently implemented on an ion trap architecture. We explore the Schwinger mechanism of particle-antiparticle generation by monitoring the mass production and the vacuum persistence amplitude. Moreover, we track the real-time evolution of entanglement in the system, which illustrates how particle creation and entanglement generation are directly related. Our work represents a first step towards quantum simulation of high-energy theories using atomic physics experiments—the long-term intention is to extend this approach to real-time quantum simulations of non-Abelian lattice gauge theories.

Gauge Invariant Formulation of the Interaction of Electromagnetic Radiation and Matter

ERIC Educational Resources Information Center

Kobe, Donald H.; Smirl, Arthur L.

1978-01-01

Presents a discussion in Perturbation theory in quantum mechanics for the interaction of electromagnetic radiation with matter. Advocates the use of electric dipole interaction whenever it can be used as compared to the vector potential interaction. (GA)

Quantum Mechanics/Molecular Mechanics Study of the Sialyltransferase Reaction Mechanism.

PubMed

Hamada, Yojiro; Kanematsu, Yusuke; Tachikawa, Masanori

2016-10-11

The sialyltransferase is an enzyme that transfers the sialic acid moiety from cytidine 5'-monophospho-N-acetyl-neuraminic acid (CMP-NeuAc) to the terminal position of glycans. To elucidate the catalytic mechanism of sialyltransferase, we explored the potential energy surface along the sialic acid transfer reaction coordinates by the hybrid quantum mechanics/molecular mechanics method on the basis of the crystal structure of sialyltransferase CstII. Our calculation demonstrated that CstII employed an S N 1-like reaction mechanism via the formation of a short-lived oxocarbenium ion intermediate. The computational barrier height was 19.5 kcal/mol, which reasonably corresponded with the experimental reaction rate. We also found that two tyrosine residues (Tyr156 and Tyr162) played a vital role in stabilizing the intermediate and the transition states by quantum mechanical interaction with CMP.

Resonantly enhanced spin-spin interaction of ultracold atoms in an optical lattice for quantum information and simulation

NASA Astrophysics Data System (ADS)

Inaba, Kensuke; Noda, Kazuto; Tokunaga, Yuuki; Tamaki, Kiyoshi; Igeta, Kazuhiro; Yamashita, Makoto

2014-05-01

Control of the spin-spin interactions between atoms in an optical lattice is a key ingredient for simulating quantum magnetism and also creating entanglement required for quantum computation. Here, we investigate the use of resonant enhancement of the perturbative spin interactions. First, we discuss entanglement generation with a tunable Ising interaction. Enhancing the interaction allows us to shorten operation time. However, it conflicts with the perturbative nature of the interaction and inevitably induces unwanted correlations that degrade fidelity. We propose a method for overcoming this difficulty. Next, we also discuss characteristic magnetism caused by the resonantly enhanced interaction. In the similar way to the above, the transition temperatures can be increased, which is limited by the breakdown of the perturbation. We will discuss the mechanism of the limitation. This work was partly supported by JST CREST.

Artificial Life in Quantum Technologies

PubMed Central

Alvarez-Rodriguez, Unai; Sanz, Mikel; Lamata, Lucas; Solano, Enrique

2016-01-01

We develop a quantum information protocol that models the biological behaviours of individuals living in a natural selection scenario. The artificially engineered evolution of the quantum living units shows the fundamental features of life in a common environment, such as self-replication, mutation, interaction of individuals, and death. We propose how to mimic these bio-inspired features in a quantum-mechanical formalism, which allows for an experimental implementation achievable with current quantum platforms. This study paves the way for the realization of artificial life and embodied evolution with quantum technologies. PMID:26853918

Fourier's law of heat conduction: quantum mechanical master equation analysis.

PubMed

Wu, Lian-Ao; Segal, Dvira

2008-06-01

We derive the macroscopic Fourier's Law of heat conduction from the exact gain-loss time convolutionless quantum master equation under three assumptions for the interaction kernel. To second order in the interaction, we show that the first two assumptions are natural results of the long time limit. The third assumption can be satisfied by a family of interactions consisting of an exchange effect. The pure exchange model directly leads to energy diffusion in a weakly coupled spin- 12 chain.

Interactive simulations for quantum key distribution

NASA Astrophysics Data System (ADS)

Kohnle, Antje; Rizzoli, Aluna

2017-05-01

Secure communication protocols are becoming increasingly important, e.g. for internet-based communication. Quantum key distribution (QKD) allows two parties, commonly called Alice and Bob, to generate a secret sequence of 0s and 1s called a key that is only known to themselves. Classically, Alice and Bob could never be certain that their communication was not compromised by a malicious eavesdropper. Quantum mechanics however makes secure communication possible. The fundamental principle of quantum mechanics that taking a measurement perturbs the system (unless the measurement is compatible with the quantum state) also applies to an eavesdropper. Using appropriate protocols to create the key, Alice and Bob can detect the presence of an eavesdropper by errors in their measurements. As part of the QuVis Quantum Mechanics Visualisation Project, we have developed a suite of four interactive simulations that demonstrate the basic principles of three different QKD protocols. The simulations use either polarised photons or spin 1/2 particles as physical realisations. The simulations and accompanying activities are freely available for use online or download, and run on a wide range of devices including tablets and PCs. Evaluation with students over three years was used to refine the simulations and activities. Preliminary studies show that the refined simulations and activities help students learn the basic principles of QKD at both the introductory and advanced undergraduate levels.

Classical and quantum filaments in the ground state of trapped dipolar Bose gases

NASA Astrophysics Data System (ADS)

Cinti, Fabio; Boninsegni, Massimo

2017-07-01

We study, by quantum Monte Carlo simulations, the ground state of a harmonically confined dipolar Bose gas with aligned dipole moments and with the inclusion of a repulsive two-body potential of varying range. Two different limits can clearly be identified, namely, a classical one in which the attractive part of the dipolar interaction dominates and the system forms an ordered array of parallel filaments and a quantum-mechanical one, wherein filaments are destabilized by zero-point motion, and eventually the ground state becomes a uniform cloud. The physical character of the system smoothly evolves from classical to quantum mechanical as the range of the repulsive two-body potential increases. An intermediate regime is observed in which ordered filaments are still present, albeit forming different structures from the ones predicted classically; quantum-mechanical exchanges of indistinguishable particles across different filaments allow phase coherence to be established, underlying a global superfluid response.

On-chip RF-to-optical transducer (Conference Presentation)

NASA Astrophysics Data System (ADS)

Simonsen, Anders; Tsaturyan, Yeghishe; Seis, Yannick; Schmid, Silvan; Schliesser, Albert; Polzik, Eugene S.

2016-04-01

Recent advances in the fabrication of nano- and micromechanical elements enable the realization of high-quality mechanical resonators with masses so small that the forces from optical photons can have a significant impact on their motion. This facilitates a strong interaction between mechanical motion and light, or phonons and photons. This interaction is the corner stone of the field of optomechanics and allows, for example, for ultrasensitive detection and manipulation of mechanical motion using laser light. Remarkably, today these techniques can be extended into the quantum regime, in which fundamental fluctuations of light and mechanics govern the system's behavior. Micromechanical elements can also interact strongly with other physical systems, which is the central aspect of many micro-electro-mechanical based sensors. Micromechanical elements can therefore act as a bridge between these diverse systems, plus technologies that utilize them, and the mature toolbox of optical techniques that routinely operates at the quantum limit. In a previous work [1], we demonstrated such a bridge by realizing simultaneous coupling between an electronic LC circuit and a quantum-noise limited optical interferometer. The coupling was mediated by a mechanical oscillator forming a mechanically compliant capacitor biased with a DC voltage. The latter enhances the electromechanical interaction all the way to the strong coupling regime. That scheme allowed optical detection of electronic signals with effective noise temperatures far below the actual temperature of the mechanical element. On-chip integration of the electrical, mechanical and optical elements is necessary for an implementation of the transduction scheme that is viable for commercial applications. Reliable assembly of a strongly coupled electromechanical device, and inclusion of an optical cavity for enhanced optical readout, are key features of the new platform. Both can be achieved with standard cleanroom fabrication techniques. We will furthermore present ongoing work to couple our transducer to an RF or microwave antenna, for low-noise detection of electromagnetic signals, including sensitive measurements of magnetic fields in an MRI detector. Suppression of thermomechanical noise is a key feature of electro-optomechanical transducers, and, more generally, hybrid systems involving mechanical degrees of freedom. We have shown that engineering of the phononic density of states allows improved isolation of the relevant mechanical modes from their thermal bath [2], enabling coherence times sufficient to realize quantum-coherent optomechanical coupling. This proves the potential of the employed platform for complex transducers all the way into the quantum regime. References: [1] Bagci et al, Nature 507, 81-85, (06 March 2014) [2] Tsaturyan, et al., Optics Express, Vol. 22, Issue 6, pp. 6810-6821 (2014)

Probing Nucleobase Interactions and Predicting Mechanisms of Synthetic Interest Using Computational Chemistry, and Furthering the Development of BVI Education in Chemistry

ERIC Educational Resources Information Center

Harrison, Jason Gordon

2013-01-01

Quantum mechanical (QM) and molecular docking methods are used to probe systems of biological and synthetic interest. Probing interactions of nucleobases within proteins, and properly modeling said interactions toward novel nucleobase development, is extremely difficult, and of great utility in RNA interference (RNAi) therapeutics. The issues in…

Explicit polarization: a quantum mechanical framework for developing next generation force fields.

PubMed

Gao, Jiali; Truhlar, Donald G; Wang, Yingjie; Mazack, Michael J M; Löffler, Patrick; Provorse, Makenzie R; Rehak, Pavel

2014-09-16

Conspectus Molecular mechanical force fields have been successfully used to model condensed-phase and biological systems for a half century. By means of careful parametrization, such classical force fields can be used to provide useful interpretations of experimental findings and predictions of certain properties. Yet, there is a need to further improve computational accuracy for the quantitative prediction of biomolecular interactions and to model properties that depend on the wave functions and not just the energy terms. A new strategy called explicit polarization (X-Pol) has been developed to construct the potential energy surface and wave functions for macromolecular and liquid-phase simulations on the basis of quantum mechanics rather than only using quantum mechanical results to fit analytic force fields. In this spirit, this approach is called a quantum mechanical force field (QMFF). X-Pol is a general fragment method for electronic structure calculations based on the partition of a condensed-phase or macromolecular system into subsystems ("fragments") to achieve computational efficiency. Here, intrafragment energy and the mutual electronic polarization of interfragment interactions are treated explicitly using quantum mechanics. X-Pol can be used as a general, multilevel electronic structure model for macromolecular systems, and it can also serve as a new-generation force field. As a quantum chemical model, a variational many-body (VMB) expansion approach is used to systematically improve interfragment interactions, including exchange repulsion, charge delocalization, dispersion, and other correlation energies. As a quantum mechanical force field, these energy terms are approximated by empirical functions in the spirit of conventional molecular mechanics. This Account first reviews the formulation of X-Pol, in the full variationally correct version, in the faster embedded version, and with systematic many-body improvements. We discuss illustrative examples involving water clusters (which show the power of two-body corrections), ethylmethylimidazolium acetate ionic liquids (which reveal that the amount of charge transfer between anion and cation is much smaller than what has been assumed in some classical simulations), and a solvated protein in aqueous solution (which shows that the average charge distribution of carbonyl groups along the polypeptide chain depends strongly on their position in the sequence, whereas they are fixed in most classical force fields). The development of QMFFs also offers an opportunity to extend the accuracy of biochemical simulations to areas where classical force fields are often insufficient, especially in the areas of spectroscopy, reactivity, and enzyme catalysis.

Interfacing planar superconducting qubits with high overtone bulk acoustic phonons

NASA Astrophysics Data System (ADS)

Kervinen, Mikael; Rissanen, Ilkka; Sillanpää, Mika

2018-05-01

Mechanical resonators are a promising way for interfacing qubits in order to realize hybrid quantum systems that offer great possibilities for applications. Mechanical systems can have very long energy lifetimes, and they can be further interfaced to other systems. Moreover, integration of a mechanical oscillator with qubits creates a potential platform for the exploration of quantum physics in macroscopic mechanical degrees of freedom. The utilization of high overtone bulk acoustic resonators coupled to superconducting qubits is an intriguing platform towards these goals. These resonators exhibit a combination of high-frequency and high-quality factors. They can reach their quantum ground state at dilution refrigeration temperatures and they can be strongly coupled to superconducting qubits via their piezoelectric effect. In this paper, we demonstrate our system where bulk acoustic phonons of a high overtone resonator are coupled to a transmon qubit in a planar circuit architecture. We show that the bulk acoustic phonons are interacting with the qubit in a simple design architecture at the quantum level, representing further progress towards the quantum control of mechanical motion.

Entangling spin-spin interactions of ions in individually controlled potential wells

NASA Astrophysics Data System (ADS)

Wilson, Andrew; Colombe, Yves; Brown, Kenton; Knill, Emanuel; Leibfried, Dietrich; Wineland, David

2014-03-01

Physical systems that cannot be modeled with classical computers appear in many different branches of science, including condensed-matter physics, statistical mechanics, high-energy physics, atomic physics and quantum chemistry. Despite impressive progress on the control and manipulation of various quantum systems, implementation of scalable devices for quantum simulation remains a formidable challenge. As one approach to scalability in simulation, here we demonstrate an elementary building-block of a configurable quantum simulator based on atomic ions. Two ions are trapped in separate potential wells that can individually be tailored to emulate a number of different spin-spin couplings mediated by the ions' Coulomb interaction together with classical laser and microwave fields. We demonstrate deterministic tuning of this interaction by independent control of the local wells and emulate a particular spin-spin interaction to entangle the internal states of the two ions with 0.81(2) fidelity. Extension of the building-block demonstrated here to a 2D-network, which ion-trap micro-fabrication processes enable, may provide a new quantum simulator architecture with broad flexibility in designing and scaling the arrangement of ions and their mutual interactions. This research was funded by the Office of the Director of National Intelligence (ODNI), Intelligence Advanced Research Projects Activity (IARPA), ONR, and the NIST Quantum Information Program.

Quasi-four-body treatment of charge transfer in the collision of protons with atomic helium: I. Thomas related mechanisms

NASA Astrophysics Data System (ADS)

Safarzade, Zohre; Fathi, Reza; Shojaei Akbarabadi, Farideh; Bolorizadeh, Mohammad A.

2018-04-01

The scattering of a completely bare ion by atoms larger than hydrogen is at least a four-body interaction, and the charge transfer channel involves a two-step process. Amongst the two-step interactions of the high-velocity single charge transfer in an anion-atom collision, there is one whose amplitude demonstrates a peak in the angular distribution of the cross sections. This peak, the so-called Thomas peak, was predicted by Thomas in a two-step interaction, classically, which could also be described through three-body quantum mechanical models. This work discusses a four-body quantum treatment of the charge transfer in ion-atom collisions, where two-step interactions illustrating a Thomas peak are emphasized. In addition, the Pauli exclusion principle is taken into account for the initial and final states as well as the operators. It will be demonstrated that there is a momentum condition for each two-step interaction to occur in a single charge transfer channel, where new classical interactions lead to the Thomas mechanism.

Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization.

PubMed

Mazack, Michael J M; Gao, Jiali

2014-05-28

The explicit polarization (X-Pol) theory is a fragment-based quantum chemical method that explicitly models the internal electronic polarization and intermolecular interactions of a chemical system. X-Pol theory provides a framework to construct a quantum mechanical force field, which we have extended to liquid hydrogen fluoride (HF) in this work. The parameterization, called XPHF, is built upon the same formalism introduced for the XP3P model of liquid water, which is based on the polarized molecular orbital (PMO) semiempirical quantum chemistry method and the dipole-preserving polarization consistent point charge model. We introduce a fluorine parameter set for PMO, and find good agreement for various gas-phase results of small HF clusters compared to experiments and ab initio calculations at the M06-2X/MG3S level of theory. In addition, the XPHF model shows reasonable agreement with experiments for a variety of structural and thermodynamic properties in the liquid state, including radial distribution functions, interaction energies, diffusion coefficients, and densities at various state points.

Decoherence and lead-induced interdot coupling in nonequilibrium electron transport through interacting quantum dots: A hierarchical quantum master equation approach

NASA Astrophysics Data System (ADS)

Härtle, R.; Cohen, G.; Reichman, D. R.; Millis, A. J.

2013-12-01

The interplay between interference effects and electron-electron interactions in electron transport through an interacting double quantum dot system is investigated using a hierarchical quantum master equation approach which becomes exact if carried to infinite order and converges well if the temperature is not too low. Decoherence due to electron-electron interactions is found to give rise to pronounced negative differential resistance, enhanced broadening of structures in current-voltage characteristics, and an inversion of the electronic population. Dependence on gate voltage is shown to be a useful method of distinguishing decoherence-induced phenomena from effects induced by other mechanisms such as the presence of a blocking state. Comparison of results obtained by the hierarchical quantum master equation approach to those obtained from the Born-Markov approximation to the Nakajima-Zwanzig equation and from the noncrossing approximation to the nonequilibrium Green's function reveals the importance of an interdot coupling that originates from the energy dependence of the conduction bands in the leads and the need for a systematic perturbative expansion.

Physics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.

PubMed

Bryce, Richard A

2011-04-01

The ability to accurately predict the interaction of a ligand with its receptor is a key limitation in computer-aided drug design approaches such as virtual screening and de novo design. In this article, we examine current strategies for a physics-based approach to scoring of protein-ligand affinity, as well as outlining recent developments in force fields and quantum chemical techniques. We also consider advances in the development and application of simulation-based free energy methods to study protein-ligand interactions. Fuelled by recent advances in computational algorithms and hardware, there is the opportunity for increased integration of physics-based scoring approaches at earlier stages in computationally guided drug discovery. Specifically, we envisage increased use of implicit solvent models and simulation-based scoring methods as tools for computing the affinities of large virtual ligand libraries. Approaches based on end point simulations and reference potentials allow the application of more advanced potential energy functions to prediction of protein-ligand binding affinities. Comprehensive evaluation of polarizable force fields and quantum mechanical (QM)/molecular mechanical and QM methods in scoring of protein-ligand interactions is required, particularly in their ability to address challenging targets such as metalloproteins and other proteins that make highly polar interactions. Finally, we anticipate increasingly quantitative free energy perturbation and thermodynamic integration methods that are practical for optimization of hits obtained from screened ligand libraries.

Two-dimensional Yukawa interactions from nonlocal Proca quantum electrodynamics

NASA Astrophysics Data System (ADS)

Alves, Van Sérgio; Macrı, Tommaso; Magalhães, Gabriel C.; Marino, E. C.; Nascimento, Leandro O.

2018-05-01

We derive two versions of an effective model to describe dynamical effects of the Yukawa interaction among Dirac electrons in the plane. Such short-range interaction is obtained by introducing a mass term for the intermediate particle, which may be either scalar or an abelian gauge field, both of them in (3 +1 ) dimensions. Thereafter, we consider that the fermionic matter field propagates only in (2 +1 ) dimensions, whereas the bosonic field is free to propagate out of the plane. Within these assumptions, we apply a mechanism for dimensional reduction, which yields an effective model in (2 +1 ) dimensions. In particular, for the gauge-field case, we use the Stueckelberg mechanism in order to preserve gauge invariance. We refer to this version as nonlocal-Proca quantum electrodynamics (NPQED). For both scalar and gauge cases, the effective models reproduce the usual Yukawa interaction in the static limit. By means of perturbation theory at one loop, we calculate the mass renormalization of the Dirac field. Our model is a generalization of Pseudo quantum electrodynamics (PQED), which is a gauge-field model that provides a Coulomb interaction for two-dimensional electrons. Possibilities of application to Fermi-Bose mixtures in mixed dimensions, using cold atoms, are briefly discussed.

Dielectric properties of classical and quantized ionic fluids.

PubMed

Høye, Johan S

2010-06-01

We study time-dependent correlation functions of classical and quantum gases using methods of equilibrium statistical mechanics for systems of uniform as well as nonuniform densities. The basis for our approach is the path integral formalism of quantum mechanical systems. With this approach the statistical mechanics of a quantum mechanical system becomes the equivalent of a classical polymer problem in four dimensions where imaginary time is the fourth dimension. Several nontrivial results for quantum systems have been obtained earlier by this analogy. Here, we will focus upon the presence of a time-dependent electromagnetic pair interaction where the electromagnetic vector potential that depends upon currents, will be present. Thus both density and current correlations are needed to evaluate the influence of this interaction. Then we utilize that densities and currents can be expressed by polarizations by which the ionic fluid can be regarded as a dielectric one for which a nonlocal susceptibility is found. This nonlocality has as a consequence that we find no contribution from a possible transverse electric zero-frequency mode for the Casimir force between metallic plates. Further, we establish expressions for a leading correction to ab initio calculations for the energies of the quantized electrons of molecules where now retardation effects also are taken into account.

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.

Ion Trap Quantum Computing

DTIC Science & Technology

2011-12-01

quantum computer architecture schemes, but there are several problems that will be discussed later. 15 IV. ION TRAPS Wolfgang Paul was the first...famous physics experiment [62]. Wolfgang Paul demonstrated a similar apparatus during his Nobel Prize speech [63]. This device is hyperbolic-parabolic...Although it does not apply to linear traps, it is useful to understand the interaction between the Coulomb force and the repulsive quantum-mechanical Pauli

Quantum Effects at a Proton Relaxation at Low Temperatures

NASA Astrophysics Data System (ADS)

Kalytka, V. A.; Korovkin, M. V.

2016-11-01

Quantum effects during migratory polarization in multi-well crystals (including multi-well silicates and crystalline hydrates) are investigated in a variable electric field at low temperatures by direct quantum-mechanical calculations. Based on analytical solution of the quantum Liouville kinetic equation in the linear approximation for the polarizing field, the non-stationary density matrix is calculated for an ensemble of non-interacting protons moving in the field of one-dimensional multi-well crystal potential relief of rectangular shape. An expression for the complex dielectric constant convenient for a comparison with experiment and calculation of relaxer parameters is derived using the nonequilibrium polarization density matrix. The density matrix apparatus can be used for analytical investigation of the quantum mechanism of spontaneous polarization of a ferroelectric material (KDP and DKDP).

When hydroquinone meets methoxy radical: Hydrogen abstraction reaction from the viewpoint of interacting quantum atoms.

PubMed

Petković, Milena; Nakarada, Đura; Etinski, Mihajlo

2018-05-25

Interacting Quantum Atoms methodology is used for a detailed analysis of hydrogen abstraction reaction from hydroquinone by methoxy radical. Two pathways are analyzed, which differ in the orientation of the reactants at the corresponding transition states. Although the discrepancy between the two barriers amounts to only 2 kJ/mol, which implies that the two pathways are of comparable probability, the extent of intra-atomic and inter-atomic energy changes differs considerably. We thus demonstrated that Interacting Quantum Atoms procedure can be applied to unravel distinct energy transfer routes in seemingly similar mechanisms. Identification of energy components with the greatest contribution to the variation of the overall energy (intra-atomic and inter-atomic terms that involve hydroquinone's oxygen and the carbon atom covalently bound to it, the transferring hydrogen and methoxy radical's oxygen), is performed using the Relative energy gradient method. Additionally, the Interacting Quantum Fragments approach shed light on the nature of dominant interactions among selected fragments: both Coulomb and exchange-correlation contributions are of comparable importance when considering interactions of the transferring hydrogen atom with all other atoms, whereas the exchange-correlation term dominates interaction between methoxy radical's methyl group and hydroquinone's aromatic ring. This study represents one of the first applications of Interacting Quantum Fragments approach on first order saddle points. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Tales from the prehistory of Quantum Gravity. Léon Rosenfeld's earliest contributions

NASA Astrophysics Data System (ADS)

Peruzzi, Giulio; Rocci, Alessio

2018-05-01

The main purpose of this paper is to analyse the earliest work of Léon Rosenfeld, one of the pioneers in the search of Quantum Gravity, the supposed theory unifying quantum theory and general relativity. We describe how and why Rosenfeld tried to face this problem in 1927, analysing the role of his mentors: Oskar Klein, Louis de Broglie and Théophile De Donder. Rosenfeld asked himself how quantum mechanics should concretely modify general relativity. In the context of a five-dimensional theory, Rosenfeld tried to construct a unifying framework for the gravitational and electromagnetic interaction and wave mechanics. Using a sort of "general relativistic quantum mechanics" Rosenfeld introduced a wave equation on a curved background. He investigated the metric created by what he called `quantum phenomena', represented by wave functions. Rosenfeld integrated Einstein equations in the weak field limit, with wave functions as source of the gravitational field. The author performed a sort of semi-classical approximation obtaining at the first order the Reissner-Nordström metric. We analyse how Rosenfeld's work is part of the history of Quantum Mechanics, because in his investigation Rosenfeld was guided by Bohr's correspondence principle. Finally we briefly discuss how his contribution is connected with the task of finding out which metric can be generated by a quantum field, a problem that quantum field theory on curved backgrounds will start to address 35 years later.

Tales from the prehistory of Quantum Gravity - Léon Rosenfeld's earliest contributions

NASA Astrophysics Data System (ADS)

Peruzzi, Giulio; Rocci, Alessio

2018-04-01

The main purpose of this paper is to analyse the earliest work of Léon Rosenfeld, one of the pioneers in the search of Quantum Gravity, the supposed theory unifying quantum theory and general relativity. We describe how and why Rosenfeld tried to face this problem in 1927, analysing the role of his mentors: Oskar Klein, Louis de Broglie and Théophile De Donder. Rosenfeld asked himself how quantum mechanics should concretely modify general relativity. In the context of a five-dimensional theory, Rosenfeld tried to construct a unifying framework for the gravitational and electromagnetic interaction and wave mechanics. Using a sort of "general relativistic quantum mechanics" Rosenfeld introduced a wave equation on a curved background. He investigated the metric created by what he called `quantum phenomena', represented by wave functions. Rosenfeld integrated Einstein equations in the weak field limit, with wave functions as source of the gravitational field. The author performed a sort of semi-classical approximation obtaining at the first order the Reissner-Nordström metric. We analyse how Rosenfeld's work is part of the history of Quantum Mechanics, because in his investigation Rosenfeld was guided by Bohr's correspondence principle. Finally we briefly discuss how his contribution is connected with the task of finding out which metric can be generated by a quantum field, a problem that quantum field theory on curved backgrounds will start to address 35 years later.

On the quantum mechanics of consciousness, with application to anomalous phenomena

NASA Astrophysics Data System (ADS)

Jahn, Robert G.; Dunne, Brenda J.

1986-08-01

Theoretical explication of a growing body of empirical data on consciousness-related anomalous phenomena is unlikely to be achieved in terms of known physical processes. Rather, it will first be necessary to formulate the basic role of consciousness in the definition of reality before such anomalous experience can adequately be represented. This paper takes the position that reality is constituted only in the interaction of consciousness with its environment, and therefore that any scheme of conceptual organization developed to represent that reality must reflect the processes of consciousness as well as those of its environment. In this spirit, the concepts and formalisms of elementary quantum mechanics, as originally proposed to explain anomalous atomic-scale physical phenomena, are appropriated via metaphor to represent the general characteristics of consciousness interacting with any environment. More specifically, if consciousness is represented by a quantum mechanical wave function, and its environment by an appropriate potential profile, Schrödinger wave mechanics defines eigenfunctions and eigenvalues that can be associated with the cognitive and emotional experiences of that consciousness in that environment. To articulate this metaphor it is necessary to associate certain aspects of the formalism, such as the coordinate system, the quantum numbers, and even the metric itself, with various impressionistic descriptors of consciousness, such as its intensity, perspective, approach/avoidance attitude, balance between cognitive and emotional activity, and receptive/assertive disposition. With these established, a number of the generic features of quantum mechanics, such as the wave/particle duality, and the uncertainty, indistinguishability, and exclusion principles, display metaphoric relevance to familiar individual and collective experiences. Similarly, such traditional quantum theoretic exercises as the central force field and atomic structure, covalent molecular bonds, barrier penetration, and quantum statistical collective behavior become useful analogies for representation of a variety of consciousness experiences, both normal and anomalous, and for the design of experiments to study these systematically.

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.

Enhancing a slow and weak optomechanical nonlinearity with delayed quantum feedback

PubMed Central

Wang, Zhaoyou; Safavi-Naeini, Amir H.

2017-01-01

A central goal of quantum optics is to generate large interactions between single photons so that one photon can strongly modify the state of another one. In cavity optomechanics, photons interact with the motional degrees of freedom of an optical resonator, for example, by imparting radiation pressure forces on a movable mirror or sensing minute fluctuations in the position of the mirror. Here, we show that the optical nonlinearity arising from these effects, typically too small to operate on single photons, can be sufficiently enhanced with feedback to generate large interactions between single photons. We propose a protocol that allows photons propagating in a waveguide to interact with each other through multiple bounces off an optomechanical system. The protocol is analysed by evolving the full many-body quantum state of the waveguide-coupled system, illustrating that large photon–photon interactions mediated by mechanical motion may be within experimental reach. PMID:28677674

Enhancing a slow and weak optomechanical nonlinearity with delayed quantum feedback

NASA Astrophysics Data System (ADS)

Wang, Zhaoyou; Safavi-Naeini, Amir H.

2017-07-01

A central goal of quantum optics is to generate large interactions between single photons so that one photon can strongly modify the state of another one. In cavity optomechanics, photons interact with the motional degrees of freedom of an optical resonator, for example, by imparting radiation pressure forces on a movable mirror or sensing minute fluctuations in the position of the mirror. Here, we show that the optical nonlinearity arising from these effects, typically too small to operate on single photons, can be sufficiently enhanced with feedback to generate large interactions between single photons. We propose a protocol that allows photons propagating in a waveguide to interact with each other through multiple bounces off an optomechanical system. The protocol is analysed by evolving the full many-body quantum state of the waveguide-coupled system, illustrating that large photon-photon interactions mediated by mechanical motion may be within experimental reach.

Computer studies of multiple-quantum spin dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Murdoch, J.B.

The excitation and detection of multiple-quantum (MQ) transitions in Fourier transform NMR spectroscopy is an interesting problem in the quantum mechanical dynamics of spin systems as well as an important new technique for investigation of molecular structure. In particular, multiple-quantum spectroscopy can be used to simplify overly complex spectra or to separate the various interactions between a nucleus and its environment. The emphasis of this work is on computer simulation of spin-system evolution to better relate theory and experiment.

Speculation on quantum mechanics and the operation of life giving catalysts.

PubMed

Haydon, Nathan; McGlynn, Shawn E; Robus, Olin

2011-02-01

The origin of life necessitated the formation of catalytic functionalities in order to realize a number of those capable of supporting reactions that led to the proliferation of biologically accessible molecules and the formation of a proto-metabolic network. Here, the discussion of the significance of quantum behavior on biological systems is extended from recent hypotheses exploring brain function and DNA mutation to include origins of life considerations in light of the concept of quantum decoherence and the transition from the quantum to the classical. Current understandings of quantum systems indicate that in the context of catalysis, substrate-catalyst interaction may be considered as a quantum measurement problem. Exploration of catalytic functionality necessary for life's emergence may have been accommodated by quantum searches within metal sulfide compartments, where catalyst and substrate wave function interaction may allow for quantum based searches of catalytic phase space. Considering the degree of entanglement experienced by catalytic and non catalytic outcomes of superimposed states, quantum contributions are postulated to have played an important role in the operation of efficient catalysts that would provide for the kinetic basis for the emergence of life.

2 + 1 dimensional de Sitter universe emerging from the gauge structure of a nonlinear quantum system.

PubMed

Kam, Chon-Fai; Liu, Ren-Bao

2017-08-29

Berry phases and gauge structures are fundamental quantum phenomena. In linear quantum mechanics the gauge field in parameter space presents monopole singularities where the energy levels become degenerate. In nonlinear quantum mechanics, which is an effective theory of interacting quantum systems, there can be phase transitions and hence critical surfaces in the parameter space. We find that these critical surfaces result in a new type of gauge field singularity, namely, a conic singularity that resembles the big bang of a 2 + 1 dimensional de Sitter universe, with the fundamental frequency of Bogoliubov excitations acting as the cosmic scale, and mode softening at the critical surface, where the fundamental frequency vanishes, causing a causal singularity. Such conic singularity may be observed in various systems such as Bose-Einstein condensates and molecular magnets. This finding offers a new approach to quantum simulation of fundamental physics.

Sharp peaks in the conductance of a double quantum dot and a quantum-dot spin valve at high temperatures: A hierarchical quantum master equation approach

NASA Astrophysics Data System (ADS)

Wenderoth, S.; Bätge, J.; Härtle, R.

2016-09-01

We study sharp peaks in the conductance-voltage characteristics of a double quantum dot and a quantum dot spin valve that are located around zero bias. The peaks share similarities with a Kondo peak but can be clearly distinguished, in particular as they occur at high temperatures. The underlying physical mechanism is a strong current suppression that is quenched in bias-voltage dependent ways by exchange interactions. Our theoretical results are based on the quantum master equation methodology, including the Born-Markov approximation and a numerically exact, hierarchical scheme, which we extend here to the spin-valve case. The comparison of exact and approximate results allows us to reveal the underlying physical mechanisms, the role of first-, second- and beyond-second-order processes and the robustness of the effect.

Nonrelativistic Quantum Mechanics with Fundamental Environment

NASA Astrophysics Data System (ADS)

Gevorkyan, Ashot S.

2011-03-01

Spontaneous transitions between bound states of an atomic system, "Lamb Shift" of energy levels and many other phenomena in real nonrelativistic quantum systems are connected within the influence of the quantum vacuum fluctuations ( fundamental environment (FE)) which are impossible to consider in the limits of standard quantum-mechanical approaches. The joint system "quantum system (QS) + FE" is described in the framework of the stochastic differential equation (SDE) of Langevin-Schrödinger (L-Sch) type, and is defined on the extended space R 3 ⊗ R { ξ}, where R 3 and R { ξ} are the Euclidean and functional spaces, respectively. The density matrix for single QS in FE is defined. The entropy of QS entangled with FE is defined and investigated in detail. It is proved that as a result of interaction of QS with environment there arise structures of various topologies which are a new quantum property of the system.

CALL FOR PAPERS: Special Issue on `Singular Interactions in Quantum Mechanics: Solvable Models'

NASA Astrophysics Data System (ADS)

Dell'Antonio, G.; Exner, P.; Geyler, V.

2004-07-01

This is a call for contributions to a special issue of Journal of Physics A: Mathematical and General entitled `Singular Interactions in Quantum Mechanics: Solvable Models'. This issue should be a repository for high quality original work. We are interested in having the topic interpreted broadly, that is, to include contributions dealing with point-interaction models, one- and many-body, quantum graphs, including graph-like structures coupling different dimensions, interactions supported by curves, manifolds, and more complicated sets, random and nonlinear couplings, etc., as well as approximations helping us to understand the meaning of singular couplings and applications of such models on different parts of quantum mechanics. We believe that when the second printing of the `bible' of the field, the book Solvable Models in Quantum Mechanics by S Albeverio, F Gesztesy, the late R Høegh-Krohn and H Holden, appears it is the right moment to review new developments in this area, with the hope of stimulating further development of these extremely useful techniques. The Editorial Board has invited G Dell'Antonio, P Exner and V Geyler to serve as Guest Editors for the special issue. Their criteria for acceptance of contributions are as follows: bullet The subject of the paper should relate to singular interactions in quantum mechanics in the sense described above. bullet Contributions will be refereed and processed according to the usual procedure of the journal. bullet Papers should be original; reviews of a work published elsewhere will not be accepted. The guidelines for the preparation of contributions are as follows: bullet The DEADLINE for submission of contributions is 31 October 2004. This deadline will allow the special issue to appear in about April 2005. bullet There is a nominal page limit of 15 printed pages (approximately 9000 words) per contribution. Papers exceeding these limits may be accepted at the discretion of the Guest Editors. Further advice on publishing your work in Journal of Physics A: Mathematical and General may be found at www.iop.org/Journals/jphysa. bullet Contributions to the Special Issue should if possible be submitted electronically by web upload at {www.iop.org/Journals/jphysa or by e-mail to jphysa@iop.org, quoting `JPhysA Special Issue-Quantum Mechanics: Solvable Models'. Submissions should ideally be in standard LaTeX form; we are, however, able to accept most formats including Microsoft Word. Please see the web site for further information on electronic submissions. bullet Authors unable to submit electronically may send hard copy contributions to: Publishing Administrators, Journal of Physics A, Institute of Physics Publishing, Dirac House, Temple Back, Bristol BS1 6BE, UK, enclosing the electronic code on floppy disk if available and quoting `JPhysA Special Issue-Quantum Mechanics: Solvable Models'. bullet All contributions should be accompanied by a read-me file or covering letter giving the postal and e-mail addresses for correspondence. The Publishing Office should be notified of any subsequent change of address. This special issue will be published in the paper and online version of the journal. The corresponding author of each contribution will receive a complimentary copy of the issue. G Dell'Antonio, P Exner and V Geyler Guest Editors

Quantum acoustics with superconducting qubits

NASA Astrophysics Data System (ADS)

Chu, Yiwen

2017-04-01

The ability to engineer and manipulate different types of quantum mechanical objects allows us to take advantage of their unique properties and create useful hybrid technologies. Thus far, complex quantum states and exquisite quantum control have been demonstrated in systems ranging from trapped ions to superconducting resonators. Recently, there have been many efforts to extend these demonstrations to the motion of complex, macroscopic objects. These mechanical objects have important applications as quantum memories or transducers for measuring and connecting different types of quantum systems. In particular, there have been a few experiments that couple motion to nonlinear quantum objects such as superconducting qubits. This opens up the possibility of creating, storing, and manipulating non-Gaussian quantum states in mechanical degrees of freedom. However, before sophisticated quantum control of mechanical motion can be achieved, we must realize systems with long coherence times while maintaining a sufficient interaction strength. These systems should be implemented in a simple and robust manner that allows for increasing complexity and scalability in the future. In this talk, I will describe our recent experiments demonstrating a high frequency bulk acoustic wave resonator that is strongly coupled to a superconducting qubit using piezoelectric transduction. In contrast to previous experiments with qubit-mechanical systems, our device requires only simple fabrication methods, extends coherence times to many microseconds, and provides controllable access to a multitude of phonon modes. We use this system to demonstrate basic quantum operations on the coupled qubit-phonon system. Straightforward improvements to the current device will allow for advanced protocols analogous to what has been shown in optical and microwave resonators, resulting in a novel resource for implementing hybrid quantum technologies.

Entanglement between exciton and mechanical modes via dissipation-induced coupling

NASA Astrophysics Data System (ADS)

Sete, Eyob A.; Eleuch, H.; Ooi, C. H. Raymond

2015-09-01

We analyze the entanglement between two matter modes in a hybrid quantum system consisting of a microcavity, a quantum well, and a mechanical oscillator. Although the exciton mode in the quantum well and the mechanical oscillator are initially uncoupled, their interaction through the microcavity field results in an indirect exciton-mode-mechanical-mode coupling. We show that this coupling is a Fano-Agarwal-type coupling induced by the decay of the exciton and the mechanical modes caused by the leakage of photons through the microcavity to the environment. Using experimental parameters and for slowly varying microcavity field, we show that the generated coupling leads to an exciton-mode-mechanical-mode entanglement. The maximum entanglement is achieved at the avoided level crossing frequency, where the hybridization of the two modes is maximum. The entanglement is also robust against the phonon thermal bath temperature.

Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study

NASA Astrophysics Data System (ADS)

Cazade, Pierre-André; Tran, Halina; Bereau, Tristan; Das, Akshaya K.; Kläsi, Felix; Hamm, Peter; Meuwly, Markus

2015-06-01

The solvent dynamics around fluorinated acetonitrile is characterized by 2-dimensional infrared spectroscopy and atomistic simulations. The lineshape of the linear infrared spectrum is better captured by semiempirical (density functional tight binding) mixed quantum mechanical/molecular mechanics simulations, whereas force field simulations with multipolar interactions yield lineshapes that are significantly too narrow. For the solvent dynamics, a relatively slow time scale of 2 ps is found from the experiments and supported by the mixed quantum mechanical/molecular mechanics simulations. With multipolar force fields fitted to the available thermodynamical data, the time scale is considerably faster—on the 0.5 ps time scale. The simulations provide evidence for a well established CF-HOH hydrogen bond (population of 25%) which is found from the radial distribution function g(r) from both, force field and quantum mechanics/molecular mechanics simulations.

The Physlet Approach to Simulation Design

NASA Astrophysics Data System (ADS)

Christian, Wolfgang; Belloni, Mario; Esquembre, Francisco; Mason, Bruce A.; Barbato, Lyle; Riggsbee, Matt

2015-10-01

Over the past two years, the AAPT/ComPADRE staff and the Open Source Physics group have published the second edition of Physlet Physics and Physlet Quantum Physics, delivered as interactive web pages on AAPT/ComPADRE and as free eBooks available through iTunes and Google Play. These two websites, and their associated books, add over 1000 interactive exercises for the teaching of introductory physics, introductory and intermediate modern physics, and quantum mechanics to AAPT/ComPADRE.

Interactions between Ground State Oxygen Atoms and Molecules: O - O and O (sub2) - O (sub2)

NASA Technical Reports Server (NTRS)

Vanderslice, Joseph T.; Mason, Edward A.; Maisch, William G.

1960-01-01

Potential energy curves for O - O interactions corresponding to the X (sup 3) Sigma - g, 1 delta g, 1 Sigma plus g, 3 delta u, A3 Sigma plus u, 1 Sigma - u, and B3 Sigma states of O (sub 2) have been calculated from spectroscopic data by the Rydberg-Klein-Rees method. Curves for the remaining twelve states of O (sub 2) dissociating to ground state atoms have been obtained from relations derived from approximate quantum-mechanical calculations, and checked against the meager experimental information available. Two semi-independent calculations have been made, and are in good agreement with each other. The quantum-mechanical relations also lead to an approximate O (sub 2) - O (sub 2) interaction, which is consistent with interactions derived from vibrational relaxation times and from high-temperature gas viscosity data.

Decoherence mechanisms in Mn3 single-molecule magnet

NASA Astrophysics Data System (ADS)

Abeywardana, C.; Mowson, A. M.; Christou, G.; Takahashi, S.

In spite of wide interest in the quantum nature of SMMs, decoherence effects that ultimately limit such behavior have yet to be fully understood. Recent investigations have shown that there are three main decoherence mechanisms present in SMMs: spins can couple locally (i) to phonons (phonon decoherence); (ii) to many nuclear spins (nuclear decoherence); and (iii) to each other via dipolar interactions (dipolar decoherence). We have recently uncovered quantum coherence in a Mn3 SMM by quenching decoherence due to dipole interaction between SMMs using a high frequency electron paramagnetic resonance and low temperature. In this presentation, we will discuss temperature dependence of spin relaxation times and the decoherence mechanisms in the Mn3 SMM. This work is supported by the National Science Foundation (DMR-1508661) and the Searle scholars program.

Violation of Bell’s inequality: Must the Einstein locality really be abandoned?

NASA Astrophysics Data System (ADS)

Jung, Kurt

2017-08-01

Since John Bell has established his famous inequality and several independent experiments have confirmed the distinct polarization correlation of entangled photons predicted by quantum mechanics it is evident that quantum mechanics cannot be explained by local realistic theories. Actually, the observed polarization correlation can be deduced from wave optical considerations. The correlation has its origin in the phase coupling of the two circularly polarized wave packets leaving the photon source simultaneously. The experimental results violate Bell’s inequality although no non-local interactions have to be assumed. In consequence the principle of locality remains valid in the scope of quantum mechanics. However, the principle of realism has to be replaced by the less stringent principle of contextuality.

On-chip quantum tomography of mechanical nanoscale oscillators with guided Rydberg atoms

NASA Astrophysics Data System (ADS)

Sanz-Mora, A.; Wüster, S.; Rost, J.-M.

2017-07-01

Nanomechanical oscillators as well as Rydberg-atomic waveguides hosted on microfabricated chip surfaces hold promise to become pillars of future quantum technologies. In a hybrid platform with both, we show that beams of Rydberg atoms in waveguides can quantum coherently interrogate and manipulate nanomechanical elements, allowing full quantum state tomography. Central to the tomography are quantum nondemolition measurements using the Rydberg atoms as probes. Quantum coherent displacement of the oscillator is also made possible by driving the atoms with external fields while they interact with the oscillator. We numerically demonstrate the feasibility of this fully integrated on-chip control and read-out suite for quantum nanomechanics, taking into account noise and error sources.

Digitized adiabatic quantum computing with a superconducting circuit.

PubMed

Barends, R; Shabani, A; Lamata, L; Kelly, J; Mezzacapo, A; Las Heras, U; Babbush, R; Fowler, A G; Campbell, B; Chen, Yu; Chen, Z; Chiaro, B; Dunsworth, A; Jeffrey, E; Lucero, E; Megrant, A; Mutus, J Y; Neeley, M; Neill, C; O'Malley, P J J; Quintana, C; Roushan, P; Sank, D; Vainsencher, A; Wenner, J; White, T C; Solano, E; Neven, H; Martinis, John M

2016-06-09

Quantum mechanics can help to solve complex problems in physics and chemistry, provided they can be programmed in a physical device. In adiabatic quantum computing, a system is slowly evolved from the ground state of a simple initial Hamiltonian to a final Hamiltonian that encodes a computational problem. The appeal of this approach lies in the combination of simplicity and generality; in principle, any problem can be encoded. In practice, applications are restricted by limited connectivity, available interactions and noise. A complementary approach is digital quantum computing, which enables the construction of arbitrary interactions and is compatible with error correction, but uses quantum circuit algorithms that are problem-specific. Here we combine the advantages of both approaches by implementing digitized adiabatic quantum computing in a superconducting system. We tomographically probe the system during the digitized evolution and explore the scaling of errors with system size. We then let the full system find the solution to random instances of the one-dimensional Ising problem as well as problem Hamiltonians that involve more complex interactions. This digital quantum simulation of the adiabatic algorithm consists of up to nine qubits and up to 1,000 quantum logic gates. The demonstration of digitized adiabatic quantum computing in the solid state opens a path to synthesizing long-range correlations and solving complex computational problems. When combined with fault-tolerance, our approach becomes a general-purpose algorithm that is scalable.

Continuous measurement of two spatially separated superconducting qubits: quantum trajectories and statistics

NASA Astrophysics Data System (ADS)

Roch, Nicolas

2015-03-01

Measurement can be harnessed to probabilistically generate entanglement in the absence of local interactions, for example between spatially separated quantum objects. Continuous weak measurement allows us to observe the dynamics associated with this process. In particular, we perform joint dispersive readout of two superconducting transmon qubits separated by one meter of coaxial cable. We track the evolution of a joint quantum state under the influence of measurement, both as an ensemble and as a set of individual quantum trajectories. Analyzing the statistics of such quantum trajectories can shed new light on the underlying entangling mechanism.

The Measurement Process in the Generalized Contexts Formalism for Quantum Histories

NASA Astrophysics Data System (ADS)

Losada, Marcelo; Vanni, Leonardo; Laura, Roberto

2016-02-01

In the interpretations of quantum mechanics involving quantum histories there is no collapse postulate and the measurement is considered as a quantum interaction between the measured system and the measured instrument. For two consecutive non ideal measurements on the same system, we prove that both pointer indications at the end of each measurement are compatible properties in our generalized context formalism for quantum histories. Inmediately after the first measurement an effective state for the measured system is deduced from the formalism, generalizing the state that would be obtained by applying the state collapse postulate.

Principles of Discrete Time Mechanics

NASA Astrophysics Data System (ADS)

Jaroszkiewicz, George

2014-04-01

1. Introduction; 2. The physics of discreteness; 3. The road to calculus; 4. Temporal discretization; 5. Discrete time dynamics architecture; 6. Some models; 7. Classical cellular automata; 8. The action sum; 9. Worked examples; 10. Lee's approach to discrete time mechanics; 11. Elliptic billiards; 12. The construction of system functions; 13. The classical discrete time oscillator; 14. Type 2 temporal discretization; 15. Intermission; 16. Discrete time quantum mechanics; 17. The quantized discrete time oscillator; 18. Path integrals; 19. Quantum encoding; 20. Discrete time classical field equations; 21. The discrete time Schrodinger equation; 22. The discrete time Klein-Gordon equation; 23. The discrete time Dirac equation; 24. Discrete time Maxwell's equations; 25. The discrete time Skyrme model; 26. Discrete time quantum field theory; 27. Interacting discrete time scalar fields; 28. Space, time and gravitation; 29. Causality and observation; 30. Concluding remarks; Appendix A. Coherent states; Appendix B. The time-dependent oscillator; Appendix C. Quaternions; Appendix D. Quantum registers; References; Index.

Driven topological systems in the classical limit

NASA Astrophysics Data System (ADS)

Duncan, Callum W.; Öhberg, Patrik; Valiente, Manuel

2017-03-01

Periodically driven quantum systems can exhibit topologically nontrivial behavior, even when their quasienergy bands have zero Chern numbers. Much work has been conducted on noninteracting quantum-mechanical models where this kind of behavior is present. However, the inclusion of interactions in out-of-equilibrium quantum systems can prove to be quite challenging. On the other hand, the classical counterpart of hard-core interactions can be simulated efficiently via constrained random walks. The noninteracting model, proposed by Rudner et al. [Phys. Rev. X 3, 031005 (2013), 10.1103/PhysRevX.3.031005], has a special point for which the system is equivalent to a classical random walk. We consider the classical counterpart of this model, which is exact at a special point even when hard-core interactions are present, and show how these quantitatively affect the edge currents in a strip geometry. We find that the interacting classical system is well described by a mean-field theory. Using this we simulate the dynamics of the classical system, which show that the interactions play the role of Markovian, or time-dependent disorder. By comparing the evolution of classical and quantum edge currents in small lattices, we find regimes where the classical limit considered gives good insight into the quantum problem.

Quantum trajectory analysis of multimode subsystem-bath dynamics.

PubMed

Wyatt, Robert E; Na, Kyungsun

2002-01-01

The dynamics of a swarm of quantum trajectories is investigated for systems involving the interaction of an active mode (the subsystem) with an M-mode harmonic reservoir (the bath). Equations of motion for the position, velocity, and action function for elements of the probability fluid are integrated in the Lagrangian (moving with the fluid) picture of quantum hydrodynamics. These fluid elements are coupled through the Bohm quantum potential and as a result evolve as a correlated ensemble. Wave function synthesis along the trajectories permits an exact description of the quantum dynamics for the evolving probability fluid. The approach is fully quantum mechanical and does not involve classical or semiclassical approximations. Computational results are presented for three systems involving the interaction on an active mode with M=1, 10, and 15 bath modes. These results include configuration space trajectory evolution, flux analysis of the evolving ensemble, wave function synthesis along trajectories, and energy partitioning along specific trajectories. These results demonstrate the feasibility of using a small number of quantum trajectories to obtain accurate quantum results on some types of open quantum systems that are not amenable to standard quantum approaches involving basis set expansions or Eulerian space-fixed grids.

Developing and assessing research-based tools for teaching quantum mechanics and thermodynamics

NASA Astrophysics Data System (ADS)

Brown, Benjamin R.

Research-based tools to educate college students in physics courses from introductory level to graduate level are essential for helping students with a diverse set of goals and backgrounds learn physics. This thesis explores issues related to student common difficulties with some topics in undergraduate quantum mechanics and thermodynamics courses. Student difficulties in learning quantum mechanics and thermodynamics are investigated by administering written tests and surveys to many classes and conducting individual interviews with a subset of students outside the class to unpack the cognitive mechanisms of the difficulties. The quantum mechanics research also focuses on using the research on student difficulties for the development and evaluation of a Quantum Interactive Learning Tutorial (QuILT) to help students learn about the time-dependence of expectation values using the context of Larmor precession of spin and evaluating the role of asking students to self-diagnose their mistakes on midterm examination on their performance on subsequent problem solving. The QuILT on Larmor precession of spin has both paper-pencil activities and a simulation component to help students learn these foundational issues in quantum mechanics. Preliminary evaluations suggest that the QuILT, which strives to help students build a robust knowledge structure of time-dependence of expectation values in quantum mechanics using a guided approach, is successful in helping students learn these topics in the junior-senior level quantum mechanics courses. The technique to help upper-level students in quantum mechanics courses effectively engage in the process of learning from their mistakes is also found to be effective. In particular, research shows that the self-diagnosis activity in upper-level quantum mechanics significantly helps students who are struggling and this activity can reduce the gap between the high and low achieving students on subsequent problem solving. Finally, a survey of Thermodynamic Processes and the First and Second Laws (STPFaSL) is developed and validated with the purpose of evaluating the effectiveness of these topics in a thermodynamics curriculum. The validity and reliability of this survey are discussed and the student difficulties with these topics among various groups from introductory students to physics graduate students are cataloged.

The quantum-mechanical approach to construction of quantitative assessments of some documentary information properties (on example of nuclear knowledge)

NASA Astrophysics Data System (ADS)

Lebedev, A. A.; Maksimov, N. V.; Smirnova, E. V.

2017-01-01

The paper presents a model of information interactions, based on a probabilistic concept of meanings. The proposed hypothesis about the wave nature of information and use of quantum mechanics mathematical apparatus allow to consider the phenomena of interference and diffraction with respect to the linguistic variables, and to quantify dynamics of terms in subject areas. Retrospective database INIS IAEA was used as an experimental base.

On the quantum mechanics of consciousness, with application to anomalous phenomena

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jahn, R.G.; Dunne, B.J.

1986-08-01

Theoretical explication of a growing body of empirical data on consciousness-related anomalous phenomena is unlikely to be achieved in terms of known physical processes. Rather, it will first be necessary to formulate the basic role of consciousness in the definition of reality before such anomalous experience can adequately be represented. This paper takes the position that reality is constituted only in the interaction of consciousness with its environment, and therefore that any scheme of conceptual organization developed to represent that reality must reflect the processes of consciousness as well as those of its environment. In this spirit, the concepts andmore » formalisms of elementary quantum mechanics, as originally proposed to explain anomalous atomic-scale physical phenomena, are appropriated via metaphor to represent the general characteristics of consciousness interacting with any environment. More specifically, if consciousness is represented by a quantum mechanical wave function, and its environment by an appropriate potential profile, Schrodinger wave mechanics defines eigenfunctions and eigenvalues that can be associated with the cognitive and emotional experiences of that consciousness in that environment. To articulate this metaphor it is necessary to associate certain aspects of the formalism, such as the coordinate system, the quantum numbers, and even the metric itself, with various impressionistic descriptors of consciousness, such as its intensity, perspective, approach/avoidance attitude, balance between cognitive and emotional activity, and receptive/assertive disposition.« less

The rate constant of a quantum-diffusion-controlled bimolecular reaction

NASA Astrophysics Data System (ADS)

Bondarev, B. V.

1986-04-01

A quantum-mechanical equation is derived in the tight-bond approximation which describes the motion and chemical interaction of a pair of species A and B when their displacement in the matrix is caused by tunnelling. Within the framework of the discrete model of random walks, definitions are given of the probability and rate constant of a reaction A + B → P (products) proceeding in a condensed medium. A method is suggested for calculating the rate constant of a quantum-diffusion-controlled bimolecular reaction. By this method, an expression is obtained for the rate constant in the stationary spherically symmetrical case. An equation for the density matrix is also proposed which describes the motion and chemical interaction of a pair of species when the quantum and classical diffusion are competitive.

QMMMW: A wrapper for QM/MM simulations with QUANTUM ESPRESSO and LAMMPS

NASA Astrophysics Data System (ADS)

Ma, Changru; Martin-Samos, Layla; Fabris, Stefano; Laio, Alessandro; Piccinin, Simone

2015-10-01

We present QMMMW, a new program aimed at performing Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics. The package operates as a wrapper that patches PWscf code included in the QUANTUM ESPRESSO distribution and LAMMPS Molecular Dynamics Simulator. It is designed with a paradigm based on three guidelines: (i) minimal amount of modifications on the parent codes, (ii) flexibility and computational efficiency of the communication layer and (iii) accuracy of the Hamiltonian describing the interaction between the QM and MM subsystems. These three features are seldom present simultaneously in other implementations of QMMM. The QMMMW project is hosted by qe-forge at

Sideband cooling of micromechanical motion to the quantum ground state.

PubMed

Teufel, J D; Donner, T; Li, Dale; Harlow, J W; Allman, M S; Cicak, K; Sirois, A J; Whittaker, J D; Lehnert, K W; Simmonds, R W

2011-07-06

The advent of laser cooling techniques revolutionized the study of many atomic-scale systems, fuelling progress towards quantum computing with trapped ions and generating new states of matter with Bose-Einstein condensates. Analogous cooling techniques can provide a general and flexible method of preparing macroscopic objects in their motional ground state. Cavity optomechanical or electromechanical systems achieve sideband cooling through the strong interaction between light and motion. However, entering the quantum regime--in which a system has less than a single quantum of motion--has been difficult because sideband cooling has not sufficiently overwhelmed the coupling of low-frequency mechanical systems to their hot environments. Here we demonstrate sideband cooling of an approximately 10-MHz micromechanical oscillator to the quantum ground state. This achievement required a large electromechanical interaction, which was obtained by embedding a micromechanical membrane into a superconducting microwave resonant circuit. To verify the cooling of the membrane motion to a phonon occupation of 0.34 ± 0.05 phonons, we perform a near-Heisenberg-limited position measurement within (5.1 ± 0.4)h/2π, where h is Planck's constant. Furthermore, our device exhibits strong coupling, allowing coherent exchange of microwave photons and mechanical phonons. Simultaneously achieving strong coupling, ground state preparation and efficient measurement sets the stage for rapid advances in the control and detection of non-classical states of motion, possibly even testing quantum theory itself in the unexplored region of larger size and mass. Because mechanical oscillators can couple to light of any frequency, they could also serve as a unique intermediary for transferring quantum information between microwave and optical domains.

Quantum state atomic force microscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Passian, Ali; Siopsis, George

New classical modalities of atomic force microscopy continue to emerge to achieve higher spatial, spectral, and temporal resolution for nanometrology of materials. Here, we introduce the concept of a quantum mechanical modality that capitalizes on squeezed states of probe displacement. We show that such squeezing is enabled nanomechanically when the probe enters the van der Waals regime of interaction with a sample. The effect is studied in the non-contact mode, where we consider the parameter domains characterizing the attractive regime of the probe-sample interaction force.

Quantum state atomic force microscopy

DOE PAGES

Passian, Ali; Siopsis, George

2017-04-10

New classical modalities of atomic force microscopy continue to emerge to achieve higher spatial, spectral, and temporal resolution for nanometrology of materials. Here, we introduce the concept of a quantum mechanical modality that capitalizes on squeezed states of probe displacement. We show that such squeezing is enabled nanomechanically when the probe enters the van der Waals regime of interaction with a sample. The effect is studied in the non-contact mode, where we consider the parameter domains characterizing the attractive regime of the probe-sample interaction force.

One-electron propagation in Fermi, Pasta, Ulam disordered chains with Gaussian acoustic pulse pumping

NASA Astrophysics Data System (ADS)

Silva, L. D. Da; Dos Santos, J. L. L.; Ranciaro Neto, A.; Sales, M. O.; de Moura, F. A. B. F.

In this work, we consider a one-electron moving on a Fermi, Pasta, Ulam disordered chain under effect of electron-phonon interaction and a Gaussian acoustic pulse pumping. We describe electronic dynamics using quantum mechanics formalism and the nonlinear atomic vibrations using standard classical physics. Solving numerical equations related to coupled quantum/classical behavior of this system, we study electronic propagation properties. Our calculations suggest that the acoustic pumping associated with the electron-lattice interaction promote a sub-diffusive electronic dynamics.

Observation of prethermalization in long-range interacting spin chains

PubMed Central

Neyenhuis, Brian; Zhang, Jiehang; Hess, Paul W.; Smith, Jacob; Lee, Aaron C.; Richerme, Phil; Gong, Zhe-Xuan; Gorshkov, Alexey V.; Monroe, Christopher

2017-01-01

Although statistical mechanics describes thermal equilibrium states, these states may or may not emerge dynamically for a subsystem of an isolated quantum many-body system. For instance, quantum systems that are near-integrable usually fail to thermalize in an experimentally realistic time scale, and instead relax to quasi-stationary prethermal states that can be described by statistical mechanics, when approximately conserved quantities are included in a generalized Gibbs ensemble (GGE). We experimentally study the relaxation dynamics of a chain of up to 22 spins evolving under a long-range transverse-field Ising Hamiltonian following a sudden quench. For sufficiently long-range interactions, the system relaxes to a new type of prethermal state that retains a strong memory of the initial conditions. However, the prethermal state in this case cannot be described by a standard GGE; it rather arises from an emergent double-well potential felt by the spin excitations. This result shows that prethermalization occurs in a broader context than previously thought, and reveals new challenges for a generic understanding of the thermalization of quantum systems, particularly in the presence of long-range interactions. PMID:28875166

Quantum formulation for nanoscale optical and material chirality: symmetry issues, space and time parity, and observables

NASA Astrophysics Data System (ADS)

Andrews, D. L.

2018-03-01

To properly represent the interplay and coupling of optical and material chirality at the photon-molecule or photon-nanoparticle level invites a recognition of quantum facets in the fundamental aspects and mechanisms of light-matter interaction. It is therefore appropriate to cast theory in a general quantum form, one that is applicable to both linear and nonlinear optics as well as various forms of chiroptical interaction including chiral optomechanics. Such a framework, fully accounting for both radiation and matter in quantum terms, facilitates the scrutiny and identification of key issues concerning spatial and temporal parity, scale, dissipation and measurement. Furthermore it fully provides for describing the interactions of structured or twisted light beams with a vortex character, and it leads to the complete identification of symmetry conditions for materials to provide for chiral discrimination. Quantum considerations also lend a distinctive perspective to the very different senses in which other aspects of chirality are recognized in metamaterials. Duly attending to the symmetry principles governing allowed or disallowed forms of chiral discrimination supports an objective appraisal of the experimental possibilities and developing applications.

Novel symmetries in an interacting 𝒩 = 2 supersymmetric quantum mechanical model

NASA Astrophysics Data System (ADS)

Krishna, S.; Shukla, D.; Malik, R. P.

2016-07-01

In this paper, we demonstrate the existence of a set of novel discrete symmetry transformations in the case of an interacting 𝒩 = 2 supersymmetric quantum mechanical model of a system of an electron moving on a sphere in the background of a magnetic monopole and establish its interpretation in the language of differential geometry. These discrete symmetries are, over and above, the usual three continuous symmetries of the theory which together provide the physical realizations of the de Rham cohomological operators of differential geometry. We derive the nilpotent 𝒩 = 2 SUSY transformations by exploiting our idea of supervariable approach and provide geometrical meaning to these transformations in the language of Grassmannian translational generators on a (1, 2)-dimensional supermanifold on which our 𝒩 = 2 SUSY quantum mechanical model is generalized. We express the conserved supercharges and the invariance of the Lagrangian in terms of the supervariables (obtained after the imposition of the SUSY invariant restrictions) and provide the geometrical meaning to (i) the nilpotency property of the 𝒩 = 2 supercharges, and (ii) the SUSY invariance of the Lagrangian of our 𝒩 = 2 SUSY theory.

Does boundary quantum mechanics imply quantum mechanics in the bulk?

NASA Astrophysics Data System (ADS)

Kabat, Daniel; Lifschytz, Gilad

2018-03-01

Perturbative bulk reconstruction in AdS/CFT starts by representing a free bulk field ϕ (0) as a smeared operator in the CFT. A series of 1 /N corrections must be added to ϕ (0) to represent an interacting bulk field ϕ. These corrections have been determined in the literature from several points of view. Here we develop a new perspective. We show that correlation functions involving ϕ (0) suffer from ambiguities due to analytic continuation. As a result ϕ (0) fails to be a well-defined linear operator in the CFT. This means bulk reconstruction can be understood as a procedure for building up well-defined operators in the CFT which thereby singles out the interacting field ϕ. We further propose that the difficulty with defining ϕ (0) as a linear operator can be re-interpreted as a breakdown of associativity. Presumably ϕ (0) can only be corrected to become an associative operator in perturbation theory. This suggests that quantum mechanics in the bulk is only valid in perturbation theory around a semiclassical bulk geometry.

On the possibility of many-body localization in a doped Mott insulator

PubMed Central

He, Rong-Qiang; Weng, Zheng-Yu

2016-01-01

Many-body localization (MBL) is currently a hot issue of interacting systems, in which quantum mechanics overcomes thermalization of statistical mechanics. Like Anderson localization of non-interacting electrons, disorders are usually crucial in engineering the quantum interference in MBL. For translation invariant systems, however, the breakdown of eigenstate thermalization hypothesis due to a pure many-body quantum effect is still unclear. Here we demonstrate a possible MBL phenomenon without disorder, which emerges in a lightly doped Hubbard model with very strong interaction. By means of density matrix renormalization group numerical calculation on a two-leg ladder, we show that whereas a single hole can induce a very heavy Nagaoka polaron, two or more holes will form bound pair/droplets which are all localized excitations with flat bands at low energy densities. Consequently, MBL eigenstates of finite energy density can be constructed as composed of these localized droplets spatially separated. We further identify the underlying mechanism for this MBL as due to a novel ‘Berry phase’ of the doped Mott insulator, and show that by turning off this Berry phase either by increasing the anisotropy of the model or by hand, an eigenstate transition from the MBL to a conventional quasiparticle phase can be realized. PMID:27752064

Hidden Statistics Approach to Quantum Simulations

NASA Technical Reports Server (NTRS)

Zak, Michail

2010-01-01

Recent advances in quantum information theory have inspired an explosion of interest in new quantum algorithms for solving hard computational (quantum and non-quantum) problems. The basic principle of quantum computation is that the quantum properties can be used to represent structure data, and that quantum mechanisms can be devised and built to perform operations with this data. Three basic non-classical properties of quantum mechanics superposition, entanglement, and direct-product decomposability were main reasons for optimism about capabilities of quantum computers that promised simultaneous processing of large massifs of highly correlated data. Unfortunately, these advantages of quantum mechanics came with a high price. One major problem is keeping the components of the computer in a coherent state, as the slightest interaction with the external world would cause the system to decohere. That is why the hardware implementation of a quantum computer is still unsolved. The basic idea of this work is to create a new kind of dynamical system that would preserve the main three properties of quantum physics superposition, entanglement, and direct-product decomposability while allowing one to measure its state variables using classical methods. In other words, such a system would reinforce the advantages and minimize limitations of both quantum and classical aspects. Based upon a concept of hidden statistics, a new kind of dynamical system for simulation of Schroedinger equation is proposed. The system represents a modified Madelung version of Schroedinger equation. It preserves superposition, entanglement, and direct-product decomposability while allowing one to measure its state variables using classical methods. Such an optimal combination of characteristics is a perfect match for simulating quantum systems. The model includes a transitional component of quantum potential (that has been overlooked in previous treatment of the Madelung equation). The role of the transitional potential is to provide a jump from a deterministic state to a random state with prescribed probability density. This jump is triggered by blowup instability due to violation of Lipschitz condition generated by the quantum potential. As a result, the dynamics attains quantum properties on a classical scale. The model can be implemented physically as an analog VLSI-based (very-large-scale integration-based) computer, or numerically on a digital computer. This work opens a way of developing fundamentally new algorithms for quantum simulations of exponentially complex problems that expand NASA capabilities in conducting space activities. It has been illustrated that the complexity of simulations of particle interaction can be reduced from an exponential one to a polynomial one.

Quantum Metropolis sampling.

PubMed

Temme, K; Osborne, T J; Vollbrecht, K G; Poulin, D; Verstraete, F

2011-03-03

The original motivation to build a quantum computer came from Feynman, who imagined a machine capable of simulating generic quantum mechanical systems--a task that is believed to be intractable for classical computers. Such a machine could have far-reaching applications in the simulation of many-body quantum physics in condensed-matter, chemical and high-energy systems. Part of Feynman's challenge was met by Lloyd, who showed how to approximately decompose the time evolution operator of interacting quantum particles into a short sequence of elementary gates, suitable for operation on a quantum computer. However, this left open the problem of how to simulate the equilibrium and static properties of quantum systems. This requires the preparation of ground and Gibbs states on a quantum computer. For classical systems, this problem is solved by the ubiquitous Metropolis algorithm, a method that has basically acquired a monopoly on the simulation of interacting particles. Here we demonstrate how to implement a quantum version of the Metropolis algorithm. This algorithm permits sampling directly from the eigenstates of the Hamiltonian, and thus evades the sign problem present in classical simulations. A small-scale implementation of this algorithm should be achievable with today's technology.

Approach for describing spatial dynamics of quantum light-matter interaction in dispersive dissipative media

NASA Astrophysics Data System (ADS)

Zyablovsky, A. A.; Andrianov, E. S.; Nechepurenko, I. A.; Dorofeenko, A. V.; Pukhov, A. A.; Vinogradov, A. P.

2017-05-01

Solving the challenging problem of the amplification and generation of an electromagnetic field in nanostructures enables us to implement many properties of the electromagnetic field at the nanoscale in practical applications. A first-principles quantum-mechanical consideration of such a problem is sufficiently restricted by the exponentially large number of degrees of freedom and does not allow the electromagnetic-field dynamics to be described if it involves a high number of interacting atoms and modes of the electromagnetic field. Conversely, the classical description of electromagnetic fields is incorrect at the nanoscale due to the high level of quantum fluctuations connected to high dissipation and noise levels. In this paper, we develop a framework with a significantly reduced number of degrees of freedom, which describes the quantum spatial dynamics of electromagnetic fields interacting with atoms. As an example, we consider the interaction between atoms placed in a metallic subwavelength groove and demonstrate that a spontaneously excited electromagnetic pulse propagates with the group velocity. The developed approach may be exploited to describe nonuniform amplification and propagation of electromagnetic fields in arbitrary dispersive dissipative systems.

Develop of a quantum electromechanical hybrid system

NASA Astrophysics Data System (ADS)

Hao, Yu; Rouxinol, Francisco; Brito, Frederico; Caldeira, Amir; Irish, Elinor; Lahaye, Matthew

In this poster, we will show our results from measurements of a hybrid quantum system composed of a superconducting transmon qubit-coupled and ultra-high frequency nano-mechanical resonator, embedded in a superconducting cavity. The transmon is capacitively coupled to a 3.4GHz nanoresonator and a T-filter-biased high-Q transmission line cavity. Single-tone and two-tone transmission spectroscopy measurements are used to probe the interactions between the cavity, qubit and mechanical resonator. These measurements are in good agreement with numerical simulations based upon a master equation for the tripartite system including dissipation. The results indicate that this system may be developed to serve as a platform for more advanced measurements with nanoresonators, including quantum state measurement, the exploration of nanoresonator quantum noise, and reservoir engineering.

Spectral and quantum-mechanical characterizations of 7-amino-4-trifluoromethyl coumarin

NASA Astrophysics Data System (ADS)

Benchea, Andreea Celia; Gaina, Marius; Dorohoi, Dana Ortansa

2017-01-01

Coumarins are crystalline compounds utilized in pharmaceutical, food and cosmetic industries. Our study refers to quantum-mechanical and spectral characterization of 7-amino-4-trifluoromethyl coumarin (7-NH2-4-CF3-coumarin or coumarin 151) in order to estimate its stability, reactivity and biological activity. The contribution of different types of interactions to the spectral shifts in homogeneous solutions and the limits in which the excited state dipole moment of the studied molecule can vary are established by solvatochromic study.

Quantum rings in magnetic fields and spin current generation.

PubMed

Cini, Michele; Bellucci, Stefano

2014-04-09

We propose three different mechanisms for pumping spin-polarized currents in a ballistic circuit using a time-dependent magnetic field acting on an asymmetrically connected quantum ring at half filling. The first mechanism works thanks to a rotating magnetic field and produces an alternating current with a partial spin polarization. The second mechanism works by rotating the ring in a constant field; like the former case, it produces an alternating charge current, but the spin current is dc. Both methods do not require a spin-orbit interaction to achieve the polarized current, but the rotating ring could be used to measure the spin-orbit interaction in the ring using characteristic oscillations. On the other hand, the last mechanism that we propose depends on the spin-orbit interaction in an essential way, and requires a time-dependent magnetic field in the plane of the ring. This arrangement can be designed to pump a purely spin current. The absence of a charge current is demonstrated analytically. Moreover, a simple formula for the current is derived and compared with the numerical results.

Metabolism of 4-Aminopiperidine Drugs by Cytochrome P450s: Molecular and Quantum Mechanical Insights into Drug Design

PubMed Central

2011-01-01

4-Aminopiperidines are a variety of therapeutic agents that are extensively metabolized by cytochrome P450s with CYP3A4 as a major isoform catalyzing their N-dealkylation reaction. However, its catalytic mechanism has not been fully elucidated in a molecular interaction level. Here, we applied theoretical approaches including the molecular mechanics-based docking to study the binding patterns and quantum mechanics-based reactivity calculations. They were supported by the experimental human liver microsomal clearance and P450 isoform phenotyping data. Our results herein suggested that the molecular interactions between substrates and CYP3A4 active site residues are essential for the N-dealkylation of 4-aminopiperidines. We also found that the serine 119 residue of CYP3A4 may serve as a key hydrogen-bonding partner to interact with the 4-amino groups of the studied drugs. The reactivity of the side chain α-carbon hydrogens drives the direction of catalysis as well. As a result, structure-based drug design approaches look promising to guide drug discovery programs into the optimized drug metabolism space. PMID:21841964

Three-body system metaphor for the two-slit experiment and Escherichia coli lactose-glucose metabolism.

PubMed

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

2016-05-28

We compare the contextual probabilistic structures of the seminal two-slit experiment (quantum interference experiment), the system of three interacting bodies andEscherichia colilactose-glucose metabolism. We show that they have the same non-Kolmogorov probabilistic structure resulting from multi-contextuality. There are plenty of statistical data with non-Kolmogorov features; in particular, the probabilistic behaviour of neither quantum nor biological systems can be described classically. Biological systems (even cells and proteins) are macroscopic systems and one may try to present a more detailed model of interactions in such systems that lead to quantum-like probabilistic behaviour. The system of interactions between three bodies is one of the simplest metaphoric examples for such interactions. By proceeding further in this way (by playing withn-body systems) we shall be able to find metaphoric mechanical models for complex bio-interactions, e.g. signalling between cells, leading to non-Kolmogorov probabilistic data. © 2016 The Author(s).

Three-body system metaphor for the two-slit experiment and Escherichia coli lactose–glucose metabolism

PubMed Central

Asano, Masanari; Ohya, Masanori; Yamato, Ichiro

2016-01-01

We compare the contextual probabilistic structures of the seminal two-slit experiment (quantum interference experiment), the system of three interacting bodies and Escherichia coli lactose–glucose metabolism. We show that they have the same non-Kolmogorov probabilistic structure resulting from multi-contextuality. There are plenty of statistical data with non-Kolmogorov features; in particular, the probabilistic behaviour of neither quantum nor biological systems can be described classically. Biological systems (even cells and proteins) are macroscopic systems and one may try to present a more detailed model of interactions in such systems that lead to quantum-like probabilistic behaviour. The system of interactions between three bodies is one of the simplest metaphoric examples for such interactions. By proceeding further in this way (by playing with n-body systems) we shall be able to find metaphoric mechanical models for complex bio-interactions, e.g. signalling between cells, leading to non-Kolmogorov probabilistic data. PMID:27091163

Investigating and improving student understanding of quantum mechanical observables and their corresponding operators in Dirac notation

NASA Astrophysics Data System (ADS)

Marshman, Emily; Singh, Chandralekha

2018-01-01

In quantum mechanics, for every physical observable, there is a corresponding Hermitian operator. According to the most common interpretation of quantum mechanics, measurement of an observable collapses the quantum state into one of the possible eigenstates of the operator and the corresponding eigenvalue is measured. Since Dirac notation is an elegant notation that is commonly used in upper-level quantum mechanics, it is important that students learn to express quantum operators corresponding to observables in Dirac notation in order to apply the quantum formalism effectively in diverse situations. Here we focus on an investigation that suggests that, even though Dirac notation is used extensively, many advanced undergraduate and PhD students in physics have difficulty expressing the identity operator and other Hermitian operators corresponding to physical observables in Dirac notation. We first describe the difficulties students have with expressing the identity operator and a generic Hermitian operator corresponding to an observable in Dirac notation. We then discuss how the difficulties found via written surveys and individual interviews were used as a guide in the development of a quantum interactive learning tutorial (QuILT) to help students develop a good grasp of these concepts. The QuILT strives to help students become proficient in expressing the identity operator and a generic Hermitian operator corresponding to an observable in Dirac notation. We also discuss the effectiveness of the QuILT based on in-class evaluations.

Probing noncommutative theories with quantum optical experiments

NASA Astrophysics Data System (ADS)

Dey, Sanjib; Bhat, Anha; Momeni, Davood; Faizal, Mir; Ali, Ahmed Farag; Dey, Tarun Kumar; Rehman, Atikur

2017-11-01

One of the major difficulties of modern science underlies at the unification of general relativity and quantum mechanics. Different approaches towards such theory have been proposed. Noncommutative theories serve as the root of almost all such approaches. However, the identification of the appropriate passage to quantum gravity is suffering from the inadequacy of experimental techniques. It is beyond our ability to test the effects of quantum gravity thorough the available scattering experiments, as it is unattainable to probe such high energy scale at which the effects of quantum gravity appear. Here we propose an elegant alternative scheme to test such theories by detecting the deformations emerging from the noncommutative structures. Our protocol relies on the novelty of an opto-mechanical experimental setup where the information of the noncommutative oscillator is exchanged via the interaction with an optical pulse inside an optical cavity. We also demonstrate that our proposal is within the reach of current technology and, thus, it could uncover a feasible route towards the realization of quantum gravitational phenomena thorough a simple table-top experiment.

Quantum computer games: quantum minesweeper

NASA Astrophysics Data System (ADS)

Gordon, Michal; Gordon, Goren

2010-07-01

The computer game of quantum minesweeper is introduced as a quantum extension of the well-known classical minesweeper. Its main objective is to teach the unique concepts of quantum mechanics in a fun way. Quantum minesweeper demonstrates the effects of superposition, entanglement and their non-local characteristics. While in the classical minesweeper the goal of the game is to discover all the mines laid out on a board without triggering them, in the quantum version there are several classical boards in superposition. The goal is to know the exact quantum state, i.e. the precise layout of all the mines in all the superposed classical boards. The player can perform three types of measurement: a classical measurement that probabilistically collapses the superposition; a quantum interaction-free measurement that can detect a mine without triggering it; and an entanglement measurement that provides non-local information. The application of the concepts taught by quantum minesweeper to one-way quantum computing are also presented.

Quantum entanglement between an optical photon and a solid-state spin qubit.

PubMed

Togan, E; Chu, Y; Trifonov, A S; Jiang, L; Maze, J; Childress, L; Dutt, M V G; Sørensen, A S; Hemmer, P R; Zibrov, A S; Lukin, M D

2010-08-05

Quantum entanglement is among the most fascinating aspects of quantum theory. Entangled optical photons are now widely used for fundamental tests of quantum mechanics and applications such as quantum cryptography. Several recent experiments demonstrated entanglement of optical photons with trapped ions, atoms and atomic ensembles, which are then used to connect remote long-term memory nodes in distributed quantum networks. Here we realize quantum entanglement between the polarization of a single optical photon and a solid-state qubit associated with the single electronic spin of a nitrogen vacancy centre in diamond. Our experimental entanglement verification uses the quantum eraser technique, and demonstrates that a high degree of control over interactions between a solid-state qubit and the quantum light field can be achieved. The reported entanglement source can be used in studies of fundamental quantum phenomena and provides a key building block for the solid-state realization of quantum optical networks.

Quantum Glass of Interacting Bosons with Off-Diagonal Disorder

NASA Astrophysics Data System (ADS)

Piekarska, A. M.; Kopeć, T. K.

2018-04-01

We study disordered interacting bosons described by the Bose-Hubbard model with Gaussian-distributed random tunneling amplitudes. It is shown that the off-diagonal disorder induces a spin-glass-like ground state, characterized by randomly frozen quantum-mechanical U(1) phases of bosons. To access criticality, we employ the "n -replica trick," as in the spin-glass theory, and the Trotter-Suzuki method for decomposition of the statistical density operator, along with numerical calculations. The interplay between disorder, quantum, and thermal fluctuations leads to phase diagrams exhibiting a glassy state of bosons, which are studied as a function of model parameters. The considered system may be relevant for quantum simulators of optical-lattice bosons, where the randomness can be introduced in a controlled way. The latter is supported by a proposition of experimental realization of the system in question.

Dealing with quantum weirdness: Holism and related issues

DOE Office of Scientific and Technical Information (OSTI.GOV)

Elby, Andrew Richard

1995-12-01

Various issues are discussed in interpretation of quantum mechanics. All these explorations point toward the same conclusion, that some systems are holistically connected, i.e., some composite systems have properties that cannot, even in principle, be reduced to the properties of its subsystems. This is argued to be the central metaphysical lesson of quantum theory; this will remain pertinent even if quantum mechanics gets replaced by a superior theory. Chap. 2 discusses nonlocality and rules out hidden-variable theories that approximately reproduce the perfect correlations of quantum mechanics, as well as theories that obey locality conditions weaker than those needed to derivemore » Bell`s inequality. Chap. 3 shows that SQUID experiments can rule out non-invasive measurability if not macrorealism. Chap. 4 looks at interpretational issues surrounding decoherence, the dissipative interaction between a system and its environment. Decoherence klcan help ``modal`` interpretations pick out the desired ``preferred`` basis. Chap. 5 explores what varieties of causation can and cannot ``explain`` EPR correlations. Instead of relying on ``watered down`` causal explanations, we should instead develop new, holistic explanatory frameworks.« less

Meissner mechanism for the spin supercurrent and interplay between quantum phase transition and spin transport in the frustrated Heisenberg model

NASA Astrophysics Data System (ADS)

Lima, Leonardo S.

2018-04-01

We have propose the Meissner mechanism for the spin supercurrent in quantum spin systems. Besides, we study the behavior of the AC spin conductivity in neighborhood of quantum phase transition in a frustrated spin model such as the antiferromagnet in the union jack lattice with single ion anisotropy at T = 0 . We investigate the spin conductivity for this model that presents exchange interactions J1 and J2 . Our results show a single peak for the conductivity with the height varying with the behavior of critical anisotropy Dc with J2 . We obtain the conductivity tending to zero in the limit ω → 0 .

Quantum inertia stops superposition: Scan Quantum Mechanics

NASA Astrophysics Data System (ADS)

Gato-Rivera, Beatriz

2017-08-01

Scan Quantum Mechanics is a novel interpretation of some aspects of quantum mechanics in which the superposition of states is only an approximate effective concept. Quantum systems scan all possible states in the superposition and switch randomly and very rapidly among them. A crucial property that we postulate is quantum inertia, that increases whenever a constituent is added, or the system is perturbed with all kinds of interactions. Once the quantum inertia Iq reaches a critical value Icr for an observable, the switching among its different eigenvalues stops and the corresponding superposition comes to an end, leaving behind a system with a well defined value of that observable. Consequently, increasing the mass, temperature, gravitational strength, etc. of a quantum system increases its quantum inertia until the superposition of states disappears for all the observables and the system transmutes into a classical one. Moreover, the process could be reversible. Entanglement can only occur between quantum systems because an exact synchronization between the switchings of the systems involved must be established in the first place and classical systems do not have any switchings to start with. Future experiments might determine the critical inertia Icr corresponding to different observables, which translates into a critical mass Mcr for fixed environmental conditions as well as critical temperatures, critical electric and magnetic fields, etc. In addition, this proposal implies a new radiation mechanism from astrophysical objects with strong gravitational fields, giving rise to non-thermal synchrotron emission, that could contribute to neutron star formation. Superconductivity, superfluidity, Bose-Einstein condensates, and any other physical phenomena at very low temperatures must be reanalyzed in the light of this interpretation, as well as mesoscopic systems in general.

The application of quantum mechanics in structure-based drug design.

PubMed

Mucs, Daniel; Bryce, Richard A

2013-03-01

Computational chemistry has become an established and valuable component in structure-based drug design. However the chemical complexity of many ligands and active sites challenges the accuracy of the empirical potentials commonly used to describe these systems. Consequently, there is a growing interest in utilizing electronic structure methods for addressing problems in protein-ligand recognition. In this review, the authors discuss recent progress in the development and application of quantum chemical approaches to modeling protein-ligand interactions. The authors specifically consider the development of quantum mechanics (QM) approaches for studying large molecular systems pertinent to biology, focusing on protein-ligand docking, protein-ligand binding affinities and ligand strain on binding. Although computation of binding energies remains a challenging and evolving area, current QM methods can underpin improved docking approaches and offer detailed insights into ligand strain and into the nature and relative strengths of complex active site interactions. The authors envisage that QM will become an increasingly routine and valued tool of the computational medicinal chemist.

Adiabatic Quantum Computation with Neutral Cesium

NASA Astrophysics Data System (ADS)

Hankin, Aaron; Parazzoli, L.; Chou, Chin-Wen; Jau, Yuan-Yu; Burns, George; Young, Amber; Kemme, Shanalyn; Ferdinand, Andrew; Biedermann, Grant; Landahl, Andrew; Ivan H. Deutsch Collaboration; Mark Saffman Collaboration

2013-05-01

We are implementing a new platform for adiabatic quantum computation (AQC) based on trapped neutral atoms whose coupling is mediated by the dipole-dipole interactions of Rydberg states. Ground state cesium atoms are dressed by laser fields in a manner conditional on the Rydberg blockade mechanism, thereby providing the requisite entangling interactions. As a benchmark we study a Quadratic Unconstrained Binary Optimization (QUBO) problem whose solution is found in the ground state spin configuration of an Ising-like model. University of New Mexico: Ivan H. Deutsch, Tyler Keating, Krittika Goyal.

Fine structure and optical pumping of spins in individual semiconductor quantum dots

NASA Astrophysics Data System (ADS)

Bracker, Allan S.; Gammon, Daniel; Korenev, Vladimir L.

2008-11-01

We review spin properties of semiconductor quantum dots and their effect on optical spectra. Photoluminescence and other types of spectroscopy are used to probe neutral and charged excitons in individual quantum dots with high spectral and spatial resolution. Spectral fine structure and polarization reveal how quantum dot spins interact with each other and with their environment. By taking advantage of the selectivity of optical selection rules and spin relaxation, optical spin pumping of the ground state electron and nuclear spins is achieved. Through such mechanisms, light can be used to process spins for use as a carrier of information.

Real-Time Quantum Dynamics of Long-Range Electronic Excitation Transfer in Plasmonic Nanoantennas.

PubMed

Ilawe, Niranjan V; Oviedo, M Belén; Wong, Bryan M

2017-08-08

Using large-scale, real-time, quantum dynamics calculations, we present a detailed analysis of electronic excitation transfer (EET) mechanisms in a multiparticle plasmonic nanoantenna system. Specifically, we utilize real-time, time-dependent, density functional tight binding (RT-TDDFTB) to provide a quantum-mechanical description (at an electronic/atomistic level of detail) for characterizing and analyzing these systems, without recourse to classical approximations. We also demonstrate highly long-range electronic couplings in these complex systems and find that the range of these couplings is more than twice the conventional cutoff limit considered by Förster resonance energy transfer (FRET)-based approaches. Furthermore, we attribute these unusually long-ranged electronic couplings to the coherent oscillations of conduction electrons in plasmonic nanoparticles. This long-range nature of plasmonic interactions has important ramifications for EET; in particular, we show that the commonly used "nearest-neighbor" FRET model is inadequate for accurately characterizing EET even in simple plasmonic antenna systems. These findings provide a real-time, quantum-mechanical perspective for understanding EET mechanisms and provide guidance in enhancing plasmonic properties in artificial light-harvesting systems.

N=2 supersymmetric quantum mechanics of N Lieb-Liniger-Yang bosons on a line

NASA Astrophysics Data System (ADS)

Mateos Guilarte, J.; Moreno Mosquera, A.

2017-02-01

A supersymmetric generalization of the Lieb-Liniger-Yang dynamics governing N massive bosons moving on a line with delta interactions among them at coinciding points is developed. The analysis of the delicate balance between integrability and-supersymmetry, starting from the exactly solvable non-supersymmetric LLY system, is one of the paper main concerns. Two extreme regimes of the N parameter are explored: 1) For few bosons we fall in the realm of supersymmetric quantum mechanics with a short number of degrees of freedom, e.g., the SUSY Pösch-Teller potentials if N = 1 . 2) For large N we deal with supersymmetric extensions of many-body systems in the thermodynamic limit akin, e.g., to the supersymmetric Calogero-Sutherland systems. Emphasis will be put in the investigation of the ground-state structure of these quantum mechanical systems enjoying {N}=2 extended supersymmetry without spoiling integrability. The decision about wether or not supersymmetry is spontaneously broken, a central question in SUSY quantum mechanics determined from the ground-state structure, is another goal of the paper.

Carboxylate-based molecular magnet: One path toward achieving stable quantum correlations at room temperature

DOE PAGES

Cruz, C.; Soares-Pinto, D. O.; Brandão, P.; ...

2016-03-07

The control of quantum correlations in solid-state systems by means of material engineering is a broad avenue to be explored, since it makes possible steps toward the limits of quantum mechanics and the design of novel materials with applications on emerging quantum technologies. This letter explores the potential of molecular magnets to be prototypes of materials for quantum information technology in this context. More precisely, we engineered a material and from its geometric quantum discord we found significant quantum correlations up to 9540 K (even without entanglement); and, a pure singlet state occupied up to around 80 K (above liquidmore » nitrogen temperature), additionally. Our results could only be achieved due to the carboxylate group promoting a metal-to-metal huge magnetic interaction.« less

The quantum defect: Early history and recent developments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rau, A.R.; Inokuti, M.

1997-03-01

The notion of the quantum defect is important in atomic and molecular spectroscopy and also in unifying spectroscopy with collision theory. In the latter context, the quantum defect may be viewed as an ancestor of the phase shift. However, the origin of the term {open_quotes}quantum defect{close_quotes} does not seem to be explained in standard textbooks. It occurred in a 1921 paper by Schr{umlt o}dinger, preceding quantum mechanics, yet giving the correct meaning as an index of the short-range interactions with the core of an atom. We present the early history of the quantum-defect idea, and sketch its recent developments. {copyright}more » {ital 1997 American Association of Physics Teachers.}« less

Assessing the quantum physics impacts on future x-ray free-electron lasers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schmitt, Mark J.; Anisimov, Petr Mikhaylovich

A new quantum mechanical theory of x-ray free electron lasers (XFELs) has been successfully developed that has placed LANL at the forefront of the understanding of quantum effects in XFELs. Our quantum theory describes the interaction of relativistic electrons with x-ray radiation in the periodic magnetic field of an undulator using the same mathematical formalism as classical XFEL theory. This places classical and quantum treatments on the same footing and allows for a continuous transition from one regime to the other eliminating the disparate analytical approaches previously used. Moreover, Dr. Anisimov, the architect of this new theory, is now consideredmore » a resource in the international FEL community for assessing quantum effects in XFELs.« less

Exact mapping between different dynamics of isotropically trapped quantum gases

NASA Astrophysics Data System (ADS)

Wamba, Etienne; Pelster, Axel; Anglin, James R.

2016-05-01

Experiments on trapped quantum gases can probe challenging regimes of quantum many-body dynamics, where strong interactions or non-equilibrium states prevent exact theoretical treatment. In this talk, we present a class of exact mappings between all the observables of different experiments, under the experimentally attainable conditions that the gas particles interact via a homogeneously scaling two-body potential which is in general time-dependent, and are confined in an isotropic harmonic trap. We express our result through an identity relating second-quantized field operators in the Heisenberg picture of quantum mechanics which makes it general. It applies to arbitrary measurements on possibly multi-component Bose or Fermi gases in arbitrary initial quantum states, no matter how highly excited or far from equilibrium. We use an example to show how the results of two different and currently feasible experiments can be mapped onto each other by our spacetime transformation. DAMOP sorting category: 6.11 Nonlinear dynamics and out-of-equilibrium trapped gases EW acknowledge the financial support from the Alexander von Humboldt foundation.

Nucleic acid reactivity : challenges for next-generation semiempirical quantum models

PubMed Central

Huang, Ming; Giese, Timothy J.; York, Darrin M.

2016-01-01

Semiempirical quantum models are routinely used to study mechanisms of RNA catalysis and phosphoryl transfer reactions using combined quantum mechanical/molecular mechanical methods. Herein, we provide a broad assessment of the performance of existing semiempirical quantum models to describe nucleic acid structure and reactivity in order to quantify their limitations and guide the development of next-generation quantum models with improved accuracy. Neglect of diatomic diffierential overlap (NDDO) and self-consistent density-functional tight-binding (SCC-DFTB) semiempirical models are evaluated against high-level quantum mechanical benchmark calculations for seven biologically important data sets. The data sets include: proton affinities, polarizabilities, nucleobase dimer interactions, dimethyl phosphate anion, nucleoside sugar and glycosidic torsion conformations, and RNA phosphoryl transfer model reactions. As an additional baseline, comparisons are made with several commonly used density-functional models, including M062X and B3LYP (in some cases with dispersion corrections). The results show that, among the semiempirical models examined, the AM1/d-PhoT model is the most robust at predicting proton affinities. AM1/d-PhoT and DFTB3-3ob/OPhyd reproduce the MP2 potential energy surfaces of 6 associative RNA phosphoryl transfer model reactions reasonably well. Further, a recently developed linear-scaling “modified divide-and-conquer” model exhibits the most accurate results for binding energies of both hydrogen bonded and stacked nucleobase dimers. The semiempirical models considered here are shown to underestimate the isotropic polarizabilities of neutral molecules by approximately 30%. The semiempirical models also fail to adequately describe torsion profiles within the dimethyl phosphate anion, the nucleoside sugar ring puckers, and the rotations about the nucleoside glycosidic bond. The modeling of pentavalent phosphorus, particularly with thio substitutions often used experimentally as mechanistic probes, was problematic for all of the models considered. Analysis of the strengths and weakness of the models suggest that the creation of robust next-generation models should emphasize the improvement of relative conformational energies and barriers, and nonbond interactions. PMID:25943338

Negative Differential Conductivity in an Interacting Quantum Gas.

PubMed

Labouvie, Ralf; Santra, Bodhaditya; Heun, Simon; Wimberger, Sandro; Ott, Herwig

2015-07-31

We report on the observation of negative differential conductivity (NDC) in a quantum transport device for neutral atoms employing a multimode tunneling junction. The system is realized with a Bose-Einstein condensate loaded in a one-dimensional optical lattice with high site occupancy. We induce an initial difference in chemical potential at one site by local atom removal. The ensuing transport dynamics are governed by the interplay between the tunneling coupling, the interaction energy, and intrinsic collisions, which turn the coherent coupling into a hopping process. The resulting current-voltage characteristics exhibit NDC, for which we identify atom number-dependent tunneling as a new microscopic mechanism. Our study opens new ways for the future implementation and control of complex neutral atom quantum circuits.

Quantum phases of spinful Fermi gases in optical cavities

NASA Astrophysics Data System (ADS)

Colella, E.; Citro, R.; Barsanti, M.; Rossini, D.; Chiofalo, M.-L.

2018-04-01

We explore the quantum phases emerging from the interplay between spin and motional degrees of freedom of a one-dimensional quantum fluid of spinful fermionic atoms, effectively interacting via a photon-mediating mechanism with tunable sign and strength g , as it can be realized in present-day experiments with optical cavities. We find the emergence, in the very same system, of spin- and atomic-density wave ordering, accompanied by the occurrence of superfluidity for g >0 , while cavity photons are seen to drive strong correlations at all g values, with fermionic character for g >0 , and bosonic character for g <0 . Due to the long-range nature of interactions, to infer these results we combine mean-field and exact-diagonalization methods supported by bosonization analysis.

Analog quantum simulation of the Rabi model in the ultra-strong coupling regime.

PubMed

Braumüller, Jochen; Marthaler, Michael; Schneider, Andre; Stehli, Alexander; Rotzinger, Hannes; Weides, Martin; Ustinov, Alexey V

2017-10-03

The quantum Rabi model describes the fundamental mechanism of light-matter interaction. It consists of a two-level atom or qubit coupled to a quantized harmonic mode via a transversal interaction. In the weak coupling regime, it reduces to the well-known Jaynes-Cummings model by applying a rotating wave approximation. The rotating wave approximation breaks down in the ultra-strong coupling regime, where the effective coupling strength g is comparable to the energy ω of the bosonic mode, and remarkable features in the system dynamics are revealed. Here we demonstrate an analog quantum simulation of an effective quantum Rabi model in the ultra-strong coupling regime, achieving a relative coupling ratio of g/ω ~ 0.6. The quantum hardware of the simulator is a superconducting circuit embedded in a cQED setup. We observe fast and periodic quantum state collapses and revivals of the initial qubit state, being the most distinct signature of the synthesized model.An analog quantum simulation scheme has been explored with a quantum hardware based on a superconducting circuit. Here the authors investigate the time evolution of the quantum Rabi model at ultra-strong coupling conditions, which is synthesized by slowing down the system dynamics in an effective frame.

The Radical Pair Mechanism and the Avian Chemical Compass: Quantum Coherence and Entanglement

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Yiteng; Kais, Sabre; Berman, Gennady Petrovich

2015-02-02

We review the spin radical pair mechanism which is a promising explanation of avian navigation. This mechanism is based on the dependence of product yields on 1) the hyperfine interaction involving electron spins and neighboring nuclear spins and 2) the intensity and orientation of the geomagnetic field. One surprising result is that even at ambient conditions quantum entanglement of electron spins can play an important role in avian magnetoreception. This review describes the general scheme of chemical reactions involving radical pairs generated from singlet and triplet precursors; the spin dynamics of the radical pairs; and the magnetic field dependence ofmore » product yields caused by the radical pair mechanism. The main part of the review includes a description of the chemical compass in birds. We review: the general properties of the avian compass; the basic scheme of the radical pair mechanism; the reaction kinetics in cryptochrome; quantum coherence and entanglement in the avian compass; and the effects of noise. We believe that the quantum avian compass can play an important role in avian navigation and can also provide the foundation for a new generation of sensitive and selective magnetic-sensing nano-devices.« less

The Schrödinger–Langevin equation with and without thermal fluctuations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Katz, R., E-mail: roland.katz@subatech.in2p3.fr; Gossiaux, P.B., E-mail: Pol-Bernard.Gossiaux@subatech.in2p3.fr

2016-05-15

The Schrödinger–Langevin equation (SLE) is considered as an effective open quantum system formalism suitable for phenomenological applications involving a quantum subsystem interacting with a thermal bath. We focus on two open issues relative to its solutions: the stationarity of the excited states of the non-interacting subsystem when one considers the dissipation only and the thermal relaxation toward asymptotic distributions with the additional stochastic term. We first show that a proper application of the Madelung/polar transformation of the wave function leads to a non zero damping of the excited states of the quantum subsystem. We then study analytically and numerically themore » SLE ability to bring a quantum subsystem to the thermal equilibrium of statistical mechanics. To do so, concepts about statistical mixed states and quantum noises are discussed and a detailed analysis is carried with two kinds of noise and potential. We show that within our assumptions the use of the SLE as an effective open quantum system formalism is possible and discuss some of its limitations.« less

Non-local correlations via Wigner-Yanase skew information in two SC-qubit having mutual interaction under phase decoherence

NASA Astrophysics Data System (ADS)

Mohamed, Abdel-Baset A.

2017-10-01

An analytical solution of the master equation that describes a superconducting cavity containing two coupled superconducting charge qubits is obtained. Quantum-mechanical correlations based on Wigner-Yanase skew information, as local quantum uncertainty and uncertainty-induced quantum non-locality, are compared to the concurrence under the effects of the phase decoherence. Local quantum uncertainty exhibits sudden changes during its time evolution and revival process. Sudden death and sudden birth occur only for entanglement, depending on the initial state of the two coupled charge qubits, while the correlations of skew information does not vanish. The quantum correlations of skew information are found to be sensitive to the dephasing rate, the photons number in the cavity, the interaction strength between the two qubits, and the qubit distribution angle of the initial state. With a proper initial state, the stationary correlation of the skew information has a non-zero stationary value for a long time interval under the phase decoherence, that it may be useful in quantum information and computation processes.

The determinants of bond angle variability in protein/peptide backbones: A comprehensive statistical/quantum mechanics analysis.

PubMed

Improta, Roberto; Vitagliano, Luigi; Esposito, Luciana

2015-11-01

The elucidation of the mutual influence between peptide bond geometry and local conformation has important implications for protein structure refinement, validation, and prediction. To gain insights into the structural determinants and the energetic contributions associated with protein/peptide backbone plasticity, we here report an extensive analysis of the variability of the peptide bond angles by combining statistical analyses of protein structures and quantum mechanics calculations on small model peptide systems. Our analyses demonstrate that all the backbone bond angles strongly depend on the peptide conformation and unveil the existence of regular trends as function of ψ and/or φ. The excellent agreement of the quantum mechanics calculations with the statistical surveys of protein structures validates the computational scheme here employed and demonstrates that the valence geometry of protein/peptide backbone is primarily dictated by local interactions. Notably, for the first time we show that the position of the H(α) hydrogen atom, which is an important parameter in NMR structural studies, is also dependent on the local conformation. Most of the trends observed may be satisfactorily explained by invoking steric repulsive interactions; in some specific cases the valence bond variability is also influenced by hydrogen-bond like interactions. Moreover, we can provide a reliable estimate of the energies involved in the interplay between geometry and conformations. © 2015 Wiley Periodicals, Inc.

Lieb-Thirring inequality for a model of particles with point interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Frank, Rupert L.; Seiringer, Robert

2012-09-15

We consider a model of quantum-mechanical particles interacting via point interactions of infinite scattering length. In the case of fermions we prove a Lieb-Thirring inequality for the energy, i.e., we show that the energy is bounded from below by a constant times the integral of the particle density to the power (5/3).

Strongly Coupled Nanotube Electromechanical Resonators.

PubMed

Deng, Guang-Wei; Zhu, Dong; Wang, Xin-He; Zou, Chang-Ling; Wang, Jiang-Tao; Li, Hai-Ou; Cao, Gang; Liu, Di; Li, Yan; Xiao, Ming; Guo, Guang-Can; Jiang, Kai-Li; Dai, Xing-Can; Guo, Guo-Ping

2016-09-14

Coupling an electromechanical resonator with carbon-nanotube quantum dots is a significant method to control both the electronic charge and the spin quantum states. By exploiting a novel microtransfer technique, we fabricate two separate strongly coupled and electrically tunable mechanical resonators for the first time. The frequency of the two resonators can be individually tuned by the bottom gates, and in each resonator, the electron transport through the quantum dot can be strongly affected by the phonon mode and vice versa. Furthermore, the conductance of either resonator can be nonlocally modulated by the other resonator through phonon-phonon interaction between the two resonators. Strong coupling is observed between the phonon modes of the two resonators, where the coupling strength larger than 200 kHz can be reached. This strongly coupled nanotube electromechanical resonator array provides an experimental platform for future studies of the coherent electron-phonon interaction, the phonon-mediated long-distance electron interaction, and entanglement state generation.

Effects of Number Scaling on Entangled States in Quantum Mechanics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Benioff, Paul

A summary of number structure scaling is followed by a description of the effects of number scaling in nonrelativistic quantum mechanics. The description extends earlier work to include the effects on the states of two or more interacting particles. Emphasis is placed on the effects on entangled states. The resulting scaling field is generalized to describe the effects on these states. It is also seen that one can use fiber bundles with fibers associated with single locations of the underlying space to describe the effects of scaling on arbitrary numbers of particles.

Ionization of deep quantum wells: Optical trampoline effect

NASA Astrophysics Data System (ADS)

Perlin, E. Yu.; Levitskiĭ, R. S.

2007-02-01

A new mechanism of transitions of an electronic system from the ground state to states with excitation energies exceeding many times the energy of a light photon initiating the transitions has been considered. This mechanism is based on the so-called optical “trampoline” effect: one of the interacting electrons receives energy from another electron and, simultaneously absorbing a photon ħω, overcomes the energy gap significantly exceeding ħω. Ionization of deep quantum wells by low-frequency light of moderate intensity due to the optical trampoline effect was calculated.

Crossover to the anomalous quantum regime in the extrinsic spin Hall effect of graphene

NASA Astrophysics Data System (ADS)

Ferreira, Aires; Milletari, Mirco

Recent reports of spin-orbit coupling enhancement in chemically modified graphene have opened doors to studies of the spin Hall effect with massless chiral fermions. Here, we theoretically investigate the interaction and impurity density dependence of the extrinsic spin Hall effect in spin-orbit coupled graphene. We present a nonperturbative quantum diagrammatic calculation of the spin Hall response function in the strong-coupling regime that incorporates skew scattering and anomalous impurity density-independent contributions on equal footing. The spin Hall conductivity dependence on Fermi energy and electron-impurity interaction strength reveals the existence of experimentally accessible regions where anomalous quantum processes dominate. Our findings suggest that spin-orbit-coupled graphene is an ideal model system for probing the competition between semiclassical and bona fide quantum scattering mechanisms underlying the spin Hall effect. A.F. gratefully acknowledges the financial support of the Royal Society (U.K.).

Computer simulations of local anesthetic mechanisms: Quantum chemical investigation of procaine

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smith, Jeremy C; Bondar, A.N.; Suhai, Sandor

2007-02-01

A description at the atomic level of detail of the interaction between local anesthetics, lipid membranes and membrane proteins, is essential for understanding the mechanism of local anesthesia. The importance of performing computer simulations to decipher the mechanism of local anesthesia is discussed here in the context of the current status of understanding of the local anesthetics action. As a first step towards accurate simulations of the interaction between local anesthetics, proteins, lipid and water molecules, here we use quantum mechanical methods to assess the charge distribution and structural properties of procaine in the presence and in the absence ofmore » water molecules. The calculations indicate that, in the absence of hydrogen-bonding water molecules, protonated procaine strongly prefers a compact structure enabled by intramolecular hydrogen bonding. In the presence of water molecules the torsional energy pro?le of procaine is modified, and hydrogen bonding to water molecules is favored relative to intra-molecular hydrogen bonding.« less

Experimental realization of quantum teleportation from a photon to the vibration modes of a millimeter-sized diamond

NASA Astrophysics Data System (ADS)

Huang, Yuanyuan; Hou, Panyu; Yuan, Xinxing; Chang, Xiuying; Zu, Chong; He, Li; Duan, Luming; CenterQuantum Information, IIIS, Tsinghua University, Beijing 100084, PR China Team; Department of Physics, University of Michigan, Ann Arbor, Michigan 48109, USA Team

2016-05-01

Quantum teleportation is of great importance to various quantum technologies, and has been realized between light beams, trapped atoms, superconducting qubits, and defect spins in solids. Here we report an experimental demonstration of quantum teleportation from light beams to vibrational states of a macroscopic diamond under ambient conditions. In our experiment, the ultrafast laser technology provides the key tool for fast processing and detection of quantum states within its short life time in macroscopic objects consisting of many strongly interacting atoms that are coupled to the environment, and finally we demonstrate an average teleportation fidelity (90 . 6 +/- 1 . 0) % , clearly exceeding the classical limit of 2/3. Quantum control of the optomechanical coupling may provide efficient ways for realization of transduction of quantum signals, processing of quantum information, and sensing of small mechanical vibrations. Center for Quantum Information, IIIS, Tsinghua University, Beijing 100084, PR China.

Identifying a cooperative control mechanism between an applied field and the environment of open quantum systems

NASA Astrophysics Data System (ADS)

Gao, Fang; Rey-de-Castro, Roberto; Wang, Yaoxiong; Rabitz, Herschel; Shuang, Feng

2016-05-01

Many systems under control with an applied field also interact with the surrounding environment. Understanding the control mechanisms has remained a challenge, especially the role played by the interaction between the field and the environment. In order to address this need, here we expand the scope of the Hamiltonian-encoding and observable-decoding (HE-OD) technique. HE-OD was originally introduced as a theoretical and experimental tool for revealing the mechanism induced by control fields in closed quantum systems. The results of open-system HE-OD analysis presented here provide quantitative mechanistic insights into the roles played by a Markovian environment. Two model open quantum systems are considered for illustration. In these systems, transitions are induced by either an applied field linked to a dipole operator or Lindblad operators coupled to the system. For modest control yields, the HE-OD results clearly show distinct cooperation between the dynamics induced by the optimal field and the environment. Although the HE-OD methodology introduced here is considered in simulations, it has an analogous direct experimental formulation, which we suggest may be applied to open systems in the laboratory to reveal mechanistic insights.

Ultrafast optical control of individual quantum dot spin qubits.

PubMed

De Greve, Kristiaan; Press, David; McMahon, Peter L; Yamamoto, Yoshihisa

2013-09-01

Single spins in semiconductor quantum dots form a promising platform for solid-state quantum information processing. The spin-up and spin-down states of a single electron or hole, trapped inside a quantum dot, can represent a single qubit with a reasonably long decoherence time. The spin qubit can be optically coupled to excited (charged exciton) states that are also trapped in the quantum dot, which provides a mechanism to quickly initialize, manipulate and measure the spin state with optical pulses, and to interface between a stationary matter qubit and a 'flying' photonic qubit for quantum communication and distributed quantum information processing. The interaction of the spin qubit with light may be enhanced by placing the quantum dot inside a monolithic microcavity. An entire system, consisting of a two-dimensional array of quantum dots and a planar microcavity, may plausibly be constructed by modern semiconductor nano-fabrication technology and could offer a path toward chip-sized scalable quantum repeaters and quantum computers. This article reviews the recent experimental developments in optical control of single quantum dot spins for quantum information processing. We highlight demonstrations of a complete set of all-optical single-qubit operations on a single quantum dot spin: initialization, an arbitrary SU(2) gate, and measurement. We review the decoherence and dephasing mechanisms due to hyperfine interaction with the nuclear-spin bath, and show how the single-qubit operations can be combined to perform spin echo sequences that extend the qubit decoherence from a few nanoseconds to several microseconds, more than 5 orders of magnitude longer than the single-qubit gate time. Two-qubit coupling is discussed, both within a single chip by means of exchange coupling of nearby spins and optically induced geometric phases, as well as over longer-distances. Long-distance spin-spin entanglement can be generated if each spin can emit a photon that is entangled with the spin, and these photons are then interfered. We review recent work demonstrating entanglement between a stationary spin qubit and a flying photonic qubit. These experiments utilize the polarization- and frequency-dependent spontaneous emission from the lowest charged exciton state to single spin Zeeman sublevels.

A signed particle formulation of non-relativistic quantum mechanics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sellier, Jean Michel, E-mail: jeanmichel.sellier@parallel.bas.bg

2015-09-15

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

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

PubMed

Matubayasi, Nobuyuki; Takahashi, Hideaki

2012-01-28

The relationship is investigated for QM/MM (quantum-mechanical/molecular-mechanical) systems between the fluctuations of the electronic state of the QM subsystem and of the solvation effect due to the QM-MM interaction. The free-energy change due to the electron-density fluctuation around its average is highlighted, and is evaluated through an approximate functional formulated in terms of distribution functions of the many-body coupling (pairwise non-additive) part of the QM-MM interaction energy. A set of QM/MM simulations are conducted in MM water solvent for QM water solute in ambient and supercritical conditions and for QM glycine solute in the neutral and zwitterionic forms. The variation of the electronic distortion energy of the QM solute in the course of QM/MM simulation is then shown to be compensated by the corresponding variation of the free energy of solvation. The solvation free energy conditioned by the electronic distortion energy is further analyzed with its components. It is found that the many-body contribution is essentially equal between the free energy and the average sum of solute-solvent interaction energy. © 2012 American Institute of Physics

Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods

NASA Astrophysics Data System (ADS)

Christensen, Anders S.; Kromann, Jimmy C.; Jensen, Jan H.; Cui, Qiang

2017-10-01

To facilitate further development of approximate quantum mechanical methods for condensed phase applications, we present a new benchmark dataset of intermolecular interaction energies in the solution phase for a set of 15 dimers, each containing one charged monomer. The reference interaction energy in solution is computed via a thermodynamic cycle that integrates dimer binding energy in the gas phase at the coupled cluster level and solute-solvent interaction with density functional theory; the estimated uncertainty of such calculated interaction energy is ±1.5 kcal/mol. The dataset is used to benchmark the performance of a set of semi-empirical quantum mechanical (SQM) methods that include DFTB3-D3, DFTB3/CPE-D3, OM2-D3, PM6-D3, PM6-D3H+, and PM7 as well as the HF-3c method. We find that while all tested SQM methods tend to underestimate binding energies in the gas phase with a root-mean-squared error (RMSE) of 2-5 kcal/mol, they overestimate binding energies in the solution phase with an RMSE of 3-4 kcal/mol, with the exception of DFTB3/CPE-D3 and OM2-D3, for which the systematic deviation is less pronounced. In addition, we find that HF-3c systematically overestimates binding energies in both gas and solution phases. As most approximate QM methods are parametrized and evaluated using data measured or calculated in the gas phase, the dataset represents an important first step toward calibrating QM based methods for application in the condensed phase where polarization and exchange repulsion need to be treated in a balanced fashion.

Quantum mechanics/coarse-grained molecular mechanics (QM/CG-MM)

NASA Astrophysics Data System (ADS)

Sinitskiy, Anton V.; Voth, Gregory A.

2018-01-01

Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used. However, the QM/MM approach often faces a number of challenges, including the high cost of repetitive QM computations, the slow sampling even for the MM part in those cases where a system under investigation has a complex dynamics, and a difficulty in providing a simple, qualitative interpretation of numerical results in terms of the influence of the molecular environment upon the active QM region. In this paper, we address these issues by combining QM/MM modeling with the methodology of "bottom-up" coarse-graining (CG) to provide the theoretical basis for a systematic quantum-mechanical/coarse-grained molecular mechanics (QM/CG-MM) mixed resolution approach. A derivation of the method is presented based on a combination of statistical mechanics and quantum mechanics, leading to an equation for the effective Hamiltonian of the QM part, a central concept in the QM/CG-MM theory. A detailed analysis of different contributions to the effective Hamiltonian from electrostatic, induction, dispersion, and exchange interactions between the QM part and the surroundings is provided, serving as a foundation for a potential hierarchy of QM/CG-MM methods varying in their accuracy and computational cost. A relationship of the QM/CG-MM methodology to other mixed resolution approaches is also discussed.

Quantum mechanics/coarse-grained molecular mechanics (QM/CG-MM).

PubMed

Sinitskiy, Anton V; Voth, Gregory A

2018-01-07

Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used. However, the QM/MM approach often faces a number of challenges, including the high cost of repetitive QM computations, the slow sampling even for the MM part in those cases where a system under investigation has a complex dynamics, and a difficulty in providing a simple, qualitative interpretation of numerical results in terms of the influence of the molecular environment upon the active QM region. In this paper, we address these issues by combining QM/MM modeling with the methodology of "bottom-up" coarse-graining (CG) to provide the theoretical basis for a systematic quantum-mechanical/coarse-grained molecular mechanics (QM/CG-MM) mixed resolution approach. A derivation of the method is presented based on a combination of statistical mechanics and quantum mechanics, leading to an equation for the effective Hamiltonian of the QM part, a central concept in the QM/CG-MM theory. A detailed analysis of different contributions to the effective Hamiltonian from electrostatic, induction, dispersion, and exchange interactions between the QM part and the surroundings is provided, serving as a foundation for a potential hierarchy of QM/CG-MM methods varying in their accuracy and computational cost. A relationship of the QM/CG-MM methodology to other mixed resolution approaches is also discussed.

Chemical Potential for the Interacting Classical Gas and the Ideal Quantum Gas Obeying a Generalized Exclusion Principle

ERIC Educational Resources Information Center

Sevilla, F. J.; Olivares-Quiroz, L.

2012-01-01

In this work, we address the concept of the chemical potential [mu] in classical and quantum gases towards the calculation of the equation of state [mu] = [mu](n, T) where n is the particle density and "T" the absolute temperature using the methods of equilibrium statistical mechanics. Two cases seldom discussed in elementary textbooks are…

Dynamic acousto-optic control of a strongly coupled photonic molecule

PubMed Central

Kapfinger, Stephan; Reichert, Thorsten; Lichtmannecker, Stefan; Müller, Kai; Finley, Jonathan J.; Wixforth, Achim; Kaniber, Michael; Krenner, Hubert J.

2015-01-01

Strongly confined photonic modes can couple to quantum emitters and mechanical excitations. To harness the full potential in quantum photonic circuits, interactions between different constituents have to be precisely and dynamically controlled. Here, a prototypical coupled element, a photonic molecule defined in a photonic crystal membrane, is controlled by a radio frequency surface acoustic wave. The sound wave is tailored to deliberately switch on and off the bond of the photonic molecule on sub-nanosecond timescales. In time-resolved experiments, the acousto-optically controllable coupling is directly observed as clear anticrossings between the two nanophotonic modes. The coupling strength is determined directly from the experimental data. Both the time dependence of the tuning and the inter-cavity coupling strength are found to be in excellent agreement with numerical calculations. The demonstrated mechanical technique can be directly applied for dynamic quantum gate operations in state-of-the-art-coupled nanophotonic, quantum cavity electrodynamic and optomechanical systems. PMID:26436203

Simulation with quantum mechanics/molecular mechanics for drug discovery.

PubMed

Barbault, Florent; Maurel, François

2015-10-01

Biological macromolecules, such as proteins or nucleic acids, are (still) molecules and thus they follow the same chemical rules that any simple molecule follows, even if their size generally renders accurate studies unhelpful. However, in the context of drug discovery, a detailed analysis of ligand association is required for understanding or predicting their interactions and hybrid quantum mechanics/molecular mechanics (QM/MM) computations are relevant tools to help elucidate this process. In this review, the authors explore the use of QM/MM for drug discovery. After a brief description of the molecular mechanics (MM) technique, the authors describe the subtractive and additive techniques for QM/MM computations. The authors then present several application cases in topics involved in drug discovery. QM/MM have been widely employed during the last decades to study chemical processes such as enzyme-inhibitor interactions. However, despite the enthusiasm around this area, plain MM simulations may be more meaningful than QM/MM. To obtain reliable results, the authors suggest fixing several keystone parameters according to the underlying chemistry of each studied system.

Simulation with quantum mechanics/molecular mechanics for drug discovery.

PubMed

Barbault, Florent; Maurel, François

2015-08-08

Biological macromolecules, such as proteins or nucleic acids, are (still) molecules and thus they follow the same chemical rules that any simple molecule follows, even if their size generally renders accurate studies unhelpful. However, in the context of drug discovery, a detailed analysis of ligand association is required for understanding or predicting their interactions and hybrid quantum mechanics/molecular mechanics (QM/MM) computations are relevant tools to help elucidate this process. Areas covered: In this review, the authors explore the use of QM/MM for drug discovery. After a brief description of the molecular mechanics (MM) technique, the authors describe the subtractive and additive techniques for QM/MM computations. The authors then present several application cases in topics involved in drug discovery. Expert opinion: QM/MM have been widely employed during the last decades to study chemical processes such as enzyme-inhibitor interactions. However, despite the enthusiasm around this area, plain MM simulations may be more meaningful than QM/MM. To obtain reliable results, the authors suggest fixing several keystone parameters according to the underlying chemistry of each studied system.

Quantum tomography of a molecular bond in ice.

PubMed

Goldschleger, I U; Golschleger, I U; van Staveren, M N; Apkarian, V Ara

2013-07-21

We present the moving picture of a molecular bond, in phase-space, in real-time, at resolution limited by quantum uncertainty. The images are tomographically reconstructed Wigner distribution functions (WDF) obtained from four-wave mixing measurements on Br2-doped ice. The WDF completely characterizes the dissipative quantum evolution of the system, which despite coupling to the environment retains quantum coherence, as evidenced by its persistent negative Wigner hole. The spectral decomposition of the WDF allows a direct visualization of wavefunctions and spatiotemporal coherences of the system and the system-bath interaction. The measurements vividly illustrate nonclassical wave mechanics in a many-body system, in ordinary condensed matter.

Quantum localization and bound-state formation in Bose-Einstein condensates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Franzosi, Roberto; Giampaolo, Salvatore M.; Illuminati, Fabrizio

2010-12-15

We discuss the possibility of exponential quantum localization in systems of ultracold bosonic atoms with repulsive interactions in open optical lattices without disorder. We show that exponential localization occurs in the maximally excited state of the lowest energy band. We establish the conditions under which the presence of the upper energy bands can be neglected, determine the successive stages and the quantum phase boundaries at which localization occurs, and discuss schemes to detect it experimentally by visibility measurements. The discussed mechanism is a particular type of quantum localization that is intuitively understood in terms of the interplay between nonlinearity andmore » a bounded energy spectrum.« less

Lieb-Robinson bound and locality for general markovian quantum dynamics.

PubMed

Poulin, David

2010-05-14

The Lieb-Robinson bound shows the existence of a maximum speed of signal propagation in discrete quantum mechanical systems with local interactions. This generalizes the concept of relativistic causality beyond field theory, and provides a powerful tool in theoretical condensed matter physics and quantum information science. Here, we extend the scope of this seminal result by considering general markovian quantum evolution, where we prove that an equivalent bound holds. In addition, we use the generalized bound to demonstrate that correlations in the stationary state of a Markov process decay on a length scale set by the Lieb-Robinson velocity and the system's relaxation time.

Exploring the Interaction Natures in Plutonyl (VI) Complexes with Topological Analyses of Electron Density

PubMed Central

Du, Jiguang; Sun, Xiyuan; Jiang, Gang

2016-01-01

The interaction natures between Pu and different ligands in several plutonyl (VI) complexes are investigated by performing topological analyses of electron density. The geometrical structures in both gaseous and aqueous phases are obtained with B3LYP functional, and are generally in agreement with available theoretical and experimental results when combined with all-electron segmented all-electron relativistic contracted (SARC) basis set. The Pu–Oyl bond orders show significant linear dependence on bond length and the charge of oxygen atoms in plutonyl moiety. The closed-shell interactions were identified for Pu-Ligand bonds in most complexes with quantum theory of atoms in molecules (QTAIM) analyses. Meanwhile, we found that some Pu–Ligand bonds, like Pu–OH−, show weak covalent. The interactive nature of Pu–ligand bonds were revealed based on the interaction quantum atom (IQA) energy decomposition approach, and our results indicate that all Pu–Ligand interactions is dominated by the electrostatic attraction interaction as expected. Meanwhile it is also important to note that the quantum mechanical exchange-correlation contributions can not be ignored. By means of the non-covalent interaction (NCI) approach it has been found that some weak and repulsion interactions existed in plutonyl(VI) complexes, which can not be distinguished by QTAIM, can be successfully identified. PMID:27077844

Measuring entanglement entropy in a quantum many-body system.

PubMed

Islam, Rajibul; Ma, Ruichao; Preiss, Philipp M; Tai, M Eric; Lukin, Alexander; Rispoli, Matthew; Greiner, Markus

2015-12-03

Entanglement is one of the most intriguing features of quantum mechanics. It describes non-local correlations between quantum objects, and is at the heart of quantum information sciences. Entanglement is now being studied in diverse fields ranging from condensed matter to quantum gravity. However, measuring entanglement remains a challenge. This is especially so in systems of interacting delocalized particles, for which a direct experimental measurement of spatial entanglement has been elusive. Here, we measure entanglement in such a system of itinerant particles using quantum interference of many-body twins. Making use of our single-site-resolved control of ultracold bosonic atoms in optical lattices, we prepare two identical copies of a many-body state and interfere them. This enables us to directly measure quantum purity, Rényi entanglement entropy, and mutual information. These experiments pave the way for using entanglement to characterize quantum phases and dynamics of strongly correlated many-body systems.

Broadband photon pair generation in green fluorescent proteins through spontaneous four-wave mixing

PubMed Central

Shi, Siyuan; Thomas, Abu; Corzo, Neil V.; Kumar, Prem; Huang, Yuping; Lee, Kim Fook

2016-01-01

Recent studies in quantum biology suggest that quantum mechanics help us to explore quantum processes in biological system. Here, we demonstrate generation of photon pairs through spontaneous four-wave mixing process in naturally occurring fluorescent proteins. We develop a general empirical method for analyzing the relative strength of nonlinear optical interaction processes in five different organic fluorophores. Our results indicate that the generation of photon pairs in green fluorescent proteins is subject to less background noises than in other fluorophores, leading to a coincidence-to-accidental ratio ~145. As such proteins can be genetically engineered and fused to many biological cells, our experiment enables a new platform for quantum information processing in a biological environment such as biomimetic quantum networks and quantum sensors. PMID:27076032

Continuous-Variable Triple-Photon States Quantum Entanglement

NASA Astrophysics Data System (ADS)

González, E. A. Rojas; Borne, A.; Boulanger, B.; Levenson, J. A.; Bencheikh, K.

2018-01-01

We investigate the quantum entanglement of the three modes associated with the three-photon states obtained by triple-photon generation in a phase-matched third-order nonlinear optical interaction. Although the second-order processes have been extensively dealt with, there is no direct analogy between the second and third-order mechanisms. We show, for example, the absence of quantum entanglement between the quadratures of the three modes in the case of spontaneous parametric triple-photon generation. However, we show robust, seeding-dependent, genuine triple-photon entanglement in the fully seeded case.

Continuous-Variable Triple-Photon States Quantum Entanglement.

PubMed

González, E A Rojas; Borne, A; Boulanger, B; Levenson, J A; Bencheikh, K

2018-01-26

We investigate the quantum entanglement of the three modes associated with the three-photon states obtained by triple-photon generation in a phase-matched third-order nonlinear optical interaction. Although the second-order processes have been extensively dealt with, there is no direct analogy between the second and third-order mechanisms. We show, for example, the absence of quantum entanglement between the quadratures of the three modes in the case of spontaneous parametric triple-photon generation. However, we show robust, seeding-dependent, genuine triple-photon entanglement in the fully seeded case.

Ramsey's method of separated oscillating fields and its application to gravitationally induced quantum phase shifts

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abele, H.; Jenke, T.; Leeb, H.

2010-03-15

We propose to apply Ramsey's method of separated oscillating fields to the spectroscopy of the quantum states in the gravity potential above a horizontal mirror. This method allows a precise measurement of quantum mechanical phaseshifts of a Schroedinger wave packet bouncing off a hard surface in the gravitational field of the Earth. Measurements with ultracold neutrons will offer a sensitivity to Newton's law or hypothetical short-ranged interactions, which is about 21 orders of magnitude below the energy scale of electromagnetism.

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

NASA Astrophysics Data System (ADS)

Kuechler, Erich R.

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

Effect of Phonon Drag on the Thermopower in a Parabolic Quantum Well

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hasanov, Kh. A., E-mail: xanlarhasanli@rambler.ru; Huseynov, J. I.; Dadashova, V. V.

2016-03-15

The theory of phonon-drag thermopower resulting from a temperature gradient in the plane of a two-dimensional electron gas layer in a parabolic quantum well is developed. The interaction mechanisms between electrons and acoustic phonons are considered, taking into account potential screening of the interaction. It is found that the effect of electron drag by phonons makes a significant contribution to the thermopower of the two-dimensional electron gas. It is shown that the consideration of screening has a significant effect on the drag thermopower. For the temperature dependence of the thermopower in a parabolic GaAs/AlGaAs quantum well in the temperature rangemore » of 1–10 K, good agreement between the obtained theoretical results and experiments is shown.« less

Recent advances in jointed quantum mechanics and molecular mechanics calculations of biological macromolecules: schemes and applications coupled to ab initio calculations.

PubMed

Hagiwara, Yohsuke; Tateno, Masaru

2010-10-20

We review the recent research on the functional mechanisms of biological macromolecules using theoretical methodologies coupled to ab initio quantum mechanical (QM) treatments of reaction centers in proteins and nucleic acids. Since in most cases such biological molecules are large, the computational costs of performing ab initio calculations for the entire structures are prohibitive. Instead, simulations that are jointed with molecular mechanics (MM) calculations are crucial to evaluate the long-range electrostatic interactions, which significantly affect the electronic structures of biological macromolecules. Thus, we focus our attention on the methodologies/schemes and applications of jointed QM/MM calculations, and discuss the critical issues to be elucidated in biological macromolecular systems. © 2010 IOP Publishing Ltd

Quantization and Quantum-Like Phenomena: A Number Amplitude Approach

NASA Astrophysics Data System (ADS)

Robinson, T. R.; Haven, E.

2015-12-01

Historically, quantization has meant turning the dynamical variables of classical mechanics that are represented by numbers into their corresponding operators. Thus the relationships between classical variables determine the relationships between the corresponding quantum mechanical operators. Here, we take a radically different approach to this conventional quantization procedure. Our approach does not rely on any relations based on classical Hamiltonian or Lagrangian mechanics nor on any canonical quantization relations, nor even on any preconceptions of particle trajectories in space and time. Instead we examine the symmetry properties of certain Hermitian operators with respect to phase changes. This introduces harmonic operators that can be identified with a variety of cyclic systems, from clocks to quantum fields. These operators are shown to have the characteristics of creation and annihilation operators that constitute the primitive fields of quantum field theory. Such an approach not only allows us to recover the Hamiltonian equations of classical mechanics and the Schrödinger wave equation from the fundamental quantization relations, but also, by freeing the quantum formalism from any physical connotation, makes it more directly applicable to non-physical, so-called quantum-like systems. Over the past decade or so, there has been a rapid growth of interest in such applications. These include, the use of the Schrödinger equation in finance, second quantization and the number operator in social interactions, population dynamics and financial trading, and quantum probability models in cognitive processes and decision-making. In this paper we try to look beyond physical analogies to provide a foundational underpinning of such applications.

Quantum cellular automata and free quantum field theory

NASA Astrophysics Data System (ADS)

D'Ariano, Giacomo Mauro; Perinotti, Paolo

2017-02-01

In a series of recent papers [1-4] it has been shown how free quantum field theory can be derived without using mechanical primitives (including space-time, special relativity, quantization rules, etc.), but only considering the easiest quantum algorithm encompassing a countable set of quantum systems whose network of interactions satisfies the simple principles of unitarity, homogeneity, locality, and isotropy. This has opened the route to extending the axiomatic information-theoretic derivation of the quantum theory of abstract systems [5, 6] to include quantum field theory. The inherent discrete nature of the informational axiomatization leads to an extension of quantum field theory to a quantum cellular automata theory, where the usual field theory is recovered in a regime where the discrete structure of the automata cannot be probed. A simple heuristic argument sets the scale of discreteness to the Planck scale, and the customary physical regime where discreteness is not visible is the relativistic one of small wavevectors. In this paper we provide a thorough derivation from principles that in the most general case the graph of the quantum cellular automaton is the Cayley graph of a finitely presented group, and showing how for the case corresponding to Euclidean emergent space (where the group resorts to an Abelian one) the automata leads to Weyl, Dirac and Maxwell field dynamics in the relativistic limit. We conclude with some perspectives towards the more general scenario of non-linear automata for interacting quantum field theory.

Colloquium: Non-Markovian dynamics in open quantum systems

NASA Astrophysics Data System (ADS)

Breuer, Heinz-Peter; Laine, Elsi-Mari; Piilo, Jyrki; Vacchini, Bassano

2016-04-01

The dynamical behavior of open quantum systems plays a key role in many applications of quantum mechanics, examples ranging from fundamental problems, such as the environment-induced decay of quantum coherence and relaxation in many-body systems, to applications in condensed matter theory, quantum transport, quantum chemistry, and quantum information. In close analogy to a classical Markovian stochastic process, the interaction of an open quantum system with a noisy environment is often modeled phenomenologically by means of a dynamical semigroup with a corresponding time-independent generator in Lindblad form, which describes a memoryless dynamics of the open system typically leading to an irreversible loss of characteristic quantum features. However, in many applications open systems exhibit pronounced memory effects and a revival of genuine quantum properties such as quantum coherence, correlations, and entanglement. Here recent theoretical results on the rich non-Markovian quantum dynamics of open systems are discussed, paying particular attention to the rigorous mathematical definition, to the physical interpretation and classification, as well as to the quantification of quantum memory effects. The general theory is illustrated by a series of physical examples. The analysis reveals that memory effects of the open system dynamics reflect characteristic features of the environment which opens a new perspective for applications, namely, to exploit a small open system as a quantum probe signifying nontrivial features of the environment it is interacting with. This Colloquium further explores the various physical sources of non-Markovian quantum dynamics, such as structured environmental spectral densities, nonlocal correlations between environmental degrees of freedom, and correlations in the initial system-environment state, in addition to developing schemes for their local detection. Recent experiments addressing the detection, quantification, and control of non-Markovian quantum dynamics are also briefly discussed.

Anisotropic mechanoresponse of energetic crystallites: a quantum molecular dynamics study of nano-collision

NASA Astrophysics Data System (ADS)

Li, Ying; Kalia, Rajiv K.; Misawa, Masaaki; Nakano, Aiichiro; Nomura, Ken-Ichi; Shimamura, Kohei; Shimojo, Fuyuki; Vashishta, Priya

2016-05-01

At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking the chemical bonds of materials. The interaction between chemistry and mechanical forces can be classified as mechanochemistry. An example of archetypal mechanochemistry occurs at the nanoscale in anisotropic detonating of a broad class of layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study of the collision, in which quantum molecular dynamic simulations of binary collisions between energetic vdW crystallites, TATB molecules, reveal atomistic mechanisms of anisotropic shock sensitivity. The highly sensitive lateral collision was found to originate from the twisting and bending to breaking of nitro-groups mediated by strong intra-layer hydrogen bonds. This causes the closing of the electronic energy gap due to an inverse Jahn-Teller effect. On the other hand, the insensitive collisions normal to multilayers are accomplished by more delocalized molecular deformations mediated by inter-layer interactions. Our nano-collision studies provide a much needed atomistic understanding for the rational design of insensitive energetic nanomaterials and the detonation synthesis of novel nanomaterials.At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking the chemical bonds of materials. The interaction between chemistry and mechanical forces can be classified as mechanochemistry. An example of archetypal mechanochemistry occurs at the nanoscale in anisotropic detonating of a broad class of layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study of the collision, in which quantum molecular dynamic simulations of binary collisions between energetic vdW crystallites, TATB molecules, reveal atomistic mechanisms of anisotropic shock sensitivity. The highly sensitive lateral collision was found to originate from the twisting and bending to breaking of nitro-groups mediated by strong intra-layer hydrogen bonds. This causes the closing of the electronic energy gap due to an inverse Jahn-Teller effect. On the other hand, the insensitive collisions normal to multilayers are accomplished by more delocalized molecular deformations mediated by inter-layer interactions. Our nano-collision studies provide a much needed atomistic understanding for the rational design of insensitive energetic nanomaterials and the detonation synthesis of novel nanomaterials. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr08769d

Spins and photons: connecting quantum registers in diamond

NASA Astrophysics Data System (ADS)

Childress, Lily

2012-06-01

Long-lived electronic and nuclear spin states have made the nitrogen-vacancy (NV) defect in diamond a leading candidate for quantum information processing in the solid state. Multi-qubit quantum registers formed by single defects and nearby nuclear spins can currently be controlled and detected with high fidelity. Nevertheless, development of coherent connections between distant NVs remains an outstanding challenge. One advantage to working with solid-state defects is the opportunity to integrate them with microfabricated mechanical, electronic, or optical devices; in principle, such devices could mediate interactions between registers, turning them into nodes within a larger quantum network. In the last few months, several experiments have made key steps toward realizing a coherent quantum interface between individual NV centers using a mechanical quantum bus [1] or optical channels [2,3]. This talk will explore the current state of the art, and report on recent observation of two photon quantum interference between different gate-tunable defect centers [2]. These results pave the way towards measurement-based entanglement between remote NV centers and the realization of quantum networks with solid-state spins.[4pt] [1] Kolkowitz et al., Science 335, 1603 (2012)[2] Bernien et al., Phys. Rev. Lett. 108, 043604 (2012)[3] Sipahigil et al., http://lanl.arxiv.org/abs/1112.3975

Efficient quantum computing using coherent photon conversion.

PubMed

Langford, N K; Ramelow, S; Prevedel, R; Munro, W J; Milburn, G J; Zeilinger, A

2011-10-12

Single photons are excellent quantum information carriers: they were used in the earliest demonstrations of entanglement and in the production of the highest-quality entanglement reported so far. However, current schemes for preparing, processing and measuring them are inefficient. For example, down-conversion provides heralded, but randomly timed, single photons, and linear optics gates are inherently probabilistic. Here we introduce a deterministic process--coherent photon conversion (CPC)--that provides a new way to generate and process complex, multiquanta states for photonic quantum information applications. The technique uses classically pumped nonlinearities to induce coherent oscillations between orthogonal states of multiple quantum excitations. One example of CPC, based on a pumped four-wave-mixing interaction, is shown to yield a single, versatile process that provides a full set of photonic quantum processing tools. This set satisfies the DiVincenzo criteria for a scalable quantum computing architecture, including deterministic multiqubit entanglement gates (based on a novel form of photon-photon interaction), high-quality heralded single- and multiphoton states free from higher-order imperfections, and robust, high-efficiency detection. It can also be used to produce heralded multiphoton entanglement, create optically switchable quantum circuits and implement an improved form of down-conversion with reduced higher-order effects. Such tools are valuable building blocks for many quantum-enabled technologies. Finally, using photonic crystal fibres we experimentally demonstrate quantum correlations arising from a four-colour nonlinear process suitable for CPC and use these measurements to study the feasibility of reaching the deterministic regime with current technology. Our scheme, which is based on interacting bosonic fields, is not restricted to optical systems but could also be implemented in optomechanical, electromechanical and superconducting systems with extremely strong intrinsic nonlinearities. Furthermore, exploiting higher-order nonlinearities with multiple pump fields yields a mechanism for multiparty mediation of the complex, coherent dynamics.

Ultrafast dynamics of many-body processes and fundamental quantum mechanical phenomena in semiconductors

PubMed Central

Chemla, Daniel S.; Shah, Jagdeep

2000-01-01

The large dielectric constant and small effective mass in a semiconductor allows a description of its electronic states in terms of envelope wavefunctions whose energy, time, and length scales are mesoscopic, i.e., halfway between those of atomic and those of condensed matter systems. This property makes it possible to demonstrate and investigate many quantum mechanical, many-body, and quantum kinetic phenomena with tabletop experiments that would be nearly impossible in other systems. This, along with the ability to custom-design semiconductor nanostructures, makes semiconductors an ideal laboratory for experimental investigations. We present an overview of some of the most exciting results obtained in semiconductors in recent years using the technique of ultrafast nonlinear optical spectrocopy. These results show that Coulomb correlation plays a major role in semiconductors and makes them behave more like a strongly interacting system than like an atomic system. The results provide insights into the physics of strongly interacting systems that are relevant to other condensed matter systems, but not easily accessible in other materials. PMID:10716981

Fast summation of divergent series and resurgent transseries from Meijer-G approximants

NASA Astrophysics Data System (ADS)

Mera, Héctor; Pedersen, Thomas G.; Nikolić, Branislav K.

2018-05-01

We develop a resummation approach based on Meijer-G functions and apply it to approximate the Borel sum of divergent series and the Borel-Écalle sum of resurgent transseries in quantum mechanics and quantum field theory (QFT). The proposed method is shown to vastly outperform the conventional Borel-Padé and Borel-Padé-Écalle summation methods. The resulting Meijer-G approximants are easily parametrized by means of a hypergeometric ansatz and can be thought of as a generalization to arbitrary order of the Borel-hypergeometric method [Mera et al., Phys. Rev. Lett. 115, 143001 (2015), 10.1103/PhysRevLett.115.143001]. Here we demonstrate the accuracy of this technique in various examples from quantum mechanics and QFT, traditionally employed as benchmark models for resummation, such as zero-dimensional ϕ4 theory; the quartic anharmonic oscillator; the calculation of critical exponents for the N -vector model; ϕ4 with degenerate minima; self-interacting QFT in zero dimensions; and the summation of one- and two-instanton contributions in the quantum-mechanical double-well problem.

Strain-mediated mechanical coupling to diamond spins

NASA Astrophysics Data System (ADS)

Bleszynski Jayich, Ania

2015-03-01

Nitrogen-vacancy (NV) centers in diamond are atomic-scale spin systems with remarkable quantum properties that persist to room temperature. The recent demonstration of high-quality single-crystal diamond resonators has led to significant interest in a hybrid system consisting of NV spins that interact with the resonant phonon modes of a macroscopic mechanical resonator through crystal strain. We demonstrate dynamic, strain-mediated coupling of the mechanical motion of a diamond cantilever to the spin of an embedded NV. Via quantum control of the spin, we quantitatively characterize the axial and transverse strain sensitivities of the nitrogen-vacancy ground-state spin. The nitrogen-vacancy center is an atomic scale sensor and we demonstrate spin-based strain imaging with a strain sensitivity of 3x10-6 strain Hz1/2. We discuss prospects for reaching the regime of quantum coupling between phonons and spins, and we present our results in this direction. This hybrid system has exciting prospects for a phonon-based approach to integrating NVs into quantum networks. Funding from the AFOSR MURI and NSF CAREER programs are gratefully acknowledged.

Bose-Einstein Condensates in 1D Optical Lattices: Nonlinearity and Wannier-Stark Spectra

NASA Astrophysics Data System (ADS)

Arimondo, Ennio; Ciampini, Donatella; Morsch, Oliver

The development of powerful laser cooling and trapping techniques has made possible the controlled realization of dense and cold gaseous samples, thus opening the way for investigations in the ultracold temperature regimes not accessible with conventional techniques. A Bose-Einstein condensate (BEC) represents a peculiar gaseous state where all the particles reside in the same quantum mechanical state. Therefore BECs exhibit quantum mechanical phe-nomena on a macroscopic scale with a single quantum mechanical wavefunction describing the external degrees of freedom. That control of the external degrees of freedom is combined with a precise control of the internal degrees. The BEC investigation has become a very active area of research in contem-porary physics. The BEC study encompasses different subfields of physics, i.e., atomic and molecular physics, quantum optics, laser spectroscopy, solid state physics. Atomic physics and laser spectroscopy provide the methods for creating and manipulating the atomic and molecular BECs. However owing to the interactions between the particles composing the condensate and to the configuration of the external potential, concepts and methods from solid state physics are extensively used for BEC description.

Scheme for Quantum Computing Immune to Decoherence

NASA Technical Reports Server (NTRS)

Williams, Colin; Vatan, Farrokh

2008-01-01

A constructive scheme has been devised to enable mapping of any quantum computation into a spintronic circuit in which the computation is encoded in a basis that is, in principle, immune to quantum decoherence. The scheme is implemented by an algorithm that utilizes multiple physical spins to encode each logical bit in such a way that collective errors affecting all the physical spins do not disturb the logical bit. The scheme is expected to be of use to experimenters working on spintronic implementations of quantum logic. Spintronic computing devices use quantum-mechanical spins (typically, electron spins) to encode logical bits. Bits thus encoded (denoted qubits) are potentially susceptible to errors caused by noise and decoherence. The traditional model of quantum computation is based partly on the assumption that each qubit is implemented by use of a single two-state quantum system, such as an electron or other spin-1.2 particle. It can be surprisingly difficult to achieve certain gate operations . most notably, those of arbitrary 1-qubit gates . in spintronic hardware according to this model. However, ironically, certain 2-qubit interactions (in particular, spin-spin exchange interactions) can be achieved relatively easily in spintronic hardware. Therefore, it would be fortunate if it were possible to implement any 1-qubit gate by use of a spin-spin exchange interaction. While such a direct representation is not possible, it is possible to achieve an arbitrary 1-qubit gate indirectly by means of a sequence of four spin-spin exchange interactions, which could be implemented by use of four exchange gates. Accordingly, the present scheme provides for mapping any 1-qubit gate in the logical basis into an equivalent sequence of at most four spin-spin exchange interactions in the physical (encoded) basis. The complexity of the mathematical derivation of the scheme from basic quantum principles precludes a description within this article; it must suffice to report that the derivation provides explicit constructions for finding the exchange couplings in the physical basis needed to implement any arbitrary 1-qubit gate. These constructions lead to spintronic encodings of quantum logic that are more efficient than those of a previously published scheme that utilizes a universal but fixed set of gates.

Amino acid analogues bind to carbon nanotube via π-π interactions: Comparison of molecular mechanical and quantum mechanical calculations

NASA Astrophysics Data System (ADS)

Yang, Zaixing; Wang, Zhigang; Tian, Xingling; Xiu, Peng; Zhou, Ruhong

2012-01-01

Understanding the interaction between carbon nanotubes (CNTs) and biomolecules is essential to the CNT-based nanotechnology and biotechnology. Some recent experiments have suggested that the π-π stacking interactions between protein's aromatic residues and CNTs might play a key role in their binding, which raises interest in large scale modeling of protein-CNT complexes and associated π-π interactions at atomic detail. However, there is concern on the accuracy of classical fixed-charge molecular force fields due to their classical treatments and lack of polarizability. Here, we study the binding of three aromatic residue analogues (mimicking phenylalanine, tyrosine, and tryptophan) and benzene to a single-walled CNT, and compare the molecular mechanical (MM) calculations using three popular fixed-charge force fields (OPLSAA, AMBER, and CHARMM), with quantum mechanical (QM) calculations using the density-functional tight-binding method with the inclusion of dispersion correction (DFTB-D). Two typical configurations commonly found in π-π interactions are used, one with the aromatic rings parallel to the CNT surface (flat), and the other perpendicular (edge). Our calculations reveal that compared to the QM results the MM approaches can appropriately reproduce the strength of π-π interactions for both configurations, and more importantly, the energy difference between them, indicating that the various contributions to π-π interactions have been implicitly included in the van der Waals parameters of the standard MM force fields. Meanwhile, these MM models are less accurate in predicting the exact structural binding patterns (matching surface), meaning there are still rooms to be improved. In addition, we have provided a comprehensive and reliable QM picture for the π-π interactions of aromatic molecules with CNTs in gas phase, which might be used as a benchmark for future force field developments.

Amino acid analogues bind to carbon nanotube via π-π interactions: comparison of molecular mechanical and quantum mechanical calculations.

PubMed

Yang, Zaixing; Wang, Zhigang; Tian, Xingling; Xiu, Peng; Zhou, Ruhong

2012-01-14

Understanding the interaction between carbon nanotubes (CNTs) and biomolecules is essential to the CNT-based nanotechnology and biotechnology. Some recent experiments have suggested that the π-π stacking interactions between protein's aromatic residues and CNTs might play a key role in their binding, which raises interest in large scale modeling of protein-CNT complexes and associated π-π interactions at atomic detail. However, there is concern on the accuracy of classical fixed-charge molecular force fields due to their classical treatments and lack of polarizability. Here, we study the binding of three aromatic residue analogues (mimicking phenylalanine, tyrosine, and tryptophan) and benzene to a single-walled CNT, and compare the molecular mechanical (MM) calculations using three popular fixed-charge force fields (OPLSAA, AMBER, and CHARMM), with quantum mechanical (QM) calculations using the density-functional tight-binding method with the inclusion of dispersion correction (DFTB-D). Two typical configurations commonly found in π-π interactions are used, one with the aromatic rings parallel to the CNT surface (flat), and the other perpendicular (edge). Our calculations reveal that compared to the QM results the MM approaches can appropriately reproduce the strength of π-π interactions for both configurations, and more importantly, the energy difference between them, indicating that the various contributions to π-π interactions have been implicitly included in the van der Waals parameters of the standard MM force fields. Meanwhile, these MM models are less accurate in predicting the exact structural binding patterns (matching surface), meaning there are still rooms to be improved. In addition, we have provided a comprehensive and reliable QM picture for the π-π interactions of aromatic molecules with CNTs in gas phase, which might be used as a benchmark for future force field developments.

Dispersion Interactions between Rare Gas Atoms: Testing the London Equation Using ab Initio Methods

ERIC Educational Resources Information Center

Halpern, Arthur M.

2011-01-01

A computational chemistry experiment is described in which students can use advanced ab initio quantum mechanical methods to test the ability of the London equation to account quantitatively for the attractive (dispersion) interactions between rare gas atoms. Using readily available electronic structure applications, students can calculate the…

Modeling quantum fluid dynamics at nonzero temperatures

PubMed Central

Berloff, Natalia G.; Brachet, Marc; Proukakis, Nick P.

2014-01-01

The detailed understanding of the intricate dynamics of quantum fluids, in particular in the rapidly growing subfield of quantum turbulence which elucidates the evolution of a vortex tangle in a superfluid, requires an in-depth understanding of the role of finite temperature in such systems. The Landau two-fluid model is the most successful hydrodynamical theory of superfluid helium, but by the nature of the scale separations it cannot give an adequate description of the processes involving vortex dynamics and interactions. In our contribution we introduce a framework based on a nonlinear classical-field equation that is mathematically identical to the Landau model and provides a mechanism for severing and coalescence of vortex lines, so that the questions related to the behavior of quantized vortices can be addressed self-consistently. The correct equation of state as well as nonlocality of interactions that leads to the existence of the roton minimum can also be introduced in such description. We review and apply the ideas developed for finite-temperature description of weakly interacting Bose gases as possible extensions and numerical refinements of the proposed method. We apply this method to elucidate the behavior of the vortices during expansion and contraction following the change in applied pressure. We show that at low temperatures, during the contraction of the vortex core as the negative pressure grows back to positive values, the vortex line density grows through a mechanism of vortex multiplication. This mechanism is suppressed at high temperatures. PMID:24704874

Quantum mechanical force fields for condensed phase molecular simulations

NASA Astrophysics Data System (ADS)

Giese, Timothy J.; York, Darrin M.

2017-09-01

Molecular simulations are powerful tools for providing atomic-level details into complex chemical and physical processes that occur in the condensed phase. For strongly interacting systems where quantum many-body effects are known to play an important role, density-functional methods are often used to provide the model with the potential energy used to drive dynamics. These methods, however, suffer from two major drawbacks. First, they are often too computationally intensive to practically apply to large systems over long time scales, limiting their scope of application. Second, there remain challenges for these models to obtain the necessary level of accuracy for weak non-bonded interactions to obtain quantitative accuracy for a wide range of condensed phase properties. Quantum mechanical force fields (QMFFs) provide a potential solution to both of these limitations. In this review, we address recent advances in the development of QMFFs for condensed phase simulations. In particular, we examine the development of QMFF models using both approximate and ab initio density-functional models, the treatment of short-ranged non-bonded and long-ranged electrostatic interactions, and stability issues in molecular dynamics calculations. Example calculations are provided for crystalline systems, liquid water, and ionic liquids. We conclude with a perspective for emerging challenges and future research directions.

Two-dimensional spectroscopy: An approach to distinguish Förster and Dexter transfer processes in coupled nanostructures

NASA Astrophysics Data System (ADS)

Specht, Judith F.; Knorr, Andreas; Richter, Marten

2015-04-01

The linear and two-dimensional coherent optical spectra of Coulomb-coupled quantum emitters are discussed with respect to the underlying coupling processes. We present a theoretical analysis of the two different resonance energy transfer mechanisms between coupled nanostructures: Förster and Dexter interaction. Our investigation shows that the features visible in optical spectra of coupled quantum dots can be traced back to the nature of the underlying coupling mechanism (Förster or Dexter). Therefore, we discuss how the excitation transfer pathways can be controlled by choosing particular laser polarizations and mutual orientations of the quantum emitters in coherent two-dimensional spectroscopy. In this context, we analyze to what extent the delocalized double-excitonic states are bound to the optical selection rules of the uncoupled system.

The Origin of Inertia and Matter as a Superradiant Phase Transition of Quantum Vacuum

NASA Astrophysics Data System (ADS)

Maxmilian Caligiuri, Luigi

Mass is one of the most important concepts in physics and its real understanding represents the key for the formulation of any consistent physical theory. During the past years, a very interesting model of inertial and gravitational mass as the result of the reaction interaction between the charged particles (electrons and quarks) contained in a given body and a suitable "fraction" of QED Zero Point Fields confined within an ideal resonant cavity, associated to the same body, has been proposed by Haish, Rueda and Puthoff. More recently, the author showed that this interpretation is consistent with a picture of mass (both inertial and gravitational) as the seat of ZPF standing waves whose presence reduces quantum vacuum energy density inside the resonant cavity ideally associated to the body volume. Nevertheless so far, the ultimate physical origin of such resonant cavity as well as the mechanism able to "select" the fraction of ZPF electromagnetic modes interacting within it, remained unrevealed. In this paper, basing on the framework of QED coherence in condensed matter, we'll show mass can be viewed as the result of a spontaneous superradiant phase transition of quantum vacuum giving rise to a more stable, energetically favored, oscopic quantum state characterized by an ensemble of coherence domains, "trapping" the coherent ZPF fluctuations inside a given volume just acting as a resonant cavity. Our model is then able to explain the "natural" emergence of the ideal resonant cavity speculated by Haish, Rueda and Puthoff and its defining parameters as well as the physical mechanism selecting the fraction of ZPF interacting with the body particles. Finally, a generalization of the model to explain the origin of mass of elementary particles is proposed also suggesting a new understanding of Compton's frequency and De Broglie's wavelength. Our results indicates both inertia and matter could truly originate from coherent interaction between quantum matter-wave and radiation fields condensed from quantum vacuum and also give novel and interesting insights into fundamental physical questions as, for example, the structure of elementary particles and matter stability.

π -Stacking interactions in YFP, quantum mechanics and force field evaluations in the S0 and S1 states

NASA Astrophysics Data System (ADS)

Merabti, Karim Elhadj; Azizi, Sihem; Ridard, Jacqueline; Lévy, Bernard; Demachy, Isabelle

2017-08-01

We study the π -stacking interaction between the chromophore and Tyr203 in the Yellow Fluorescent Protein (YFP) in order to (i) evaluate the contribution of the internal interaction energy of the isolated Chromophore-Tyrosine complex (Eint) to the 26 nm red shift observed from GFP to YFP, (ii) compare the effects of Eint and of the proteic environment. To that end, we perform quantum mechanical and force field (ff) calculations of the isolated complex in S0 and S1 states on a large sample of geometries, together with molecular dynamics simulations and potential of mean force analysis. The calculated absorption wavelengths are found red shifted with respect to the isolated chromophore by 12-19 nm, that represents a large part of the GFP-YFP shift. We find that the effect of the protein is determinant on the dynamics of the complex while the error that results from using a classicalff is of limited effect.

Quantum mechanical electronic structure calculation reveals orientation dependence of hydrogen bond energy in proteins.

PubMed

Mondal, Abhisek; Datta, Saumen

2017-06-01

Hydrogen bond plays a unique role in governing macromolecular interactions with exquisite specificity. These interactions govern the fundamental biological processes like protein folding, enzymatic catalysis, molecular recognition. Despite extensive research work, till date there is no proper report available about the hydrogen bond's energy surface with respect to its geometric parameters, directly derived from proteins. Herein, we have deciphered the potential energy landscape of hydrogen bond directly from the macromolecular coordinates obtained from Protein Data Bank using quantum mechanical electronic structure calculations. The findings unravel the hydrogen bonding energies of proteins in parametric space. These data can be used to understand the energies of such directional interactions involved in biological molecules. Quantitative characterization has also been performed using Shannon entropic calculations for atoms participating in hydrogen bond. Collectively, our results constitute an improved way of understanding hydrogen bond energies in case of proteins and complement the knowledge-based potential. Proteins 2017; 85:1046-1055. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Fluorescence properties of 3-amino phenylboronic acid and its interaction with glucose and ZnS:Cu quantum dots.

PubMed

Kur-Kowalska, Karolina; Przybyt, Małgorzata; Ziółczyk, Paulina; Sowiński, Przemysław; Miller, Ewa

2014-08-14

Preliminary results of a study of the interaction between 3-amino phenylboronic acid and glucose or ZnS:Cu quantum dots are presented in this paper. ZnS:Cu quantum dots with mercaptopropionic acid as a capping agent were obtained and characterized. Quenching of 3-amino phenylboronic acid fluorescence was studied by steady-state and timeresolved measurements. For fluorescence quenching with glucose the results of steady-state measurements fulfill Stern-Volmer equation. The quenching constants are increasing with growing pH. The decay of fluorescence is monoexponential with lifetime about 8.4 ns, which does not depend on pH and glucose concentration indicating static quenching. The quenching constant can be interpreted as apparent equilibrium constant of estrification of boronic group with diol. Quantum dots are also quenching 3-amino phenylboronic acid fluorescence. Fluorescence lifetime, in this case, is slightly decreasing with increasing concentration of quantum dots. The quenching constants are increasing slightly with pH's growth. Quenching mechanism of 3-amino phenylboronic acid fluorescence by quantum dots needs further experiments to be fully explained. Copyright © 2014 Elsevier B.V. All rights reserved.

Quantum dynamical simulation of the scattering of Ar from a frozen LiF(100) surface based on a first principles interaction potential

DOE Office of Scientific and Technical Information (OSTI.GOV)

Azuri, Asaf; Pollak, Eli, E-mail: eli.pollak@weizmann.ac.il

2015-07-07

In-plane two and three dimensional diffraction patterns are computed for the vertical scattering of an Ar atom from a frozen LiF(100) surface. Suitable collimation of the incoming wavepacket serves to reveal the quantum mechanical diffraction. The interaction potential is based on a fit to an ab initio potential calculated using density functional theory with dispersion corrections. Due to the potential coupling found between the two horizontal surface directions, there are noticeable differences between the quantum angular distributions computed for two and three dimensional scattering. The quantum results are compared to analogous classical Wigner computations on the same surface and withmore » the same conditions. The classical dynamics largely provides the envelope for the quantum diffractive scattering. The classical results also show that the corrugation along the [110] direction of the surface is smaller than along the [100] direction, in qualitative agreement with experimental observations of unimodal and bimodal scattering for the [110] and [100] directions, respectively.« less

Level statistics of disordered spin-1/2 systems and materials with localized Cooper pairs.

PubMed

Cuevas, Emilio; Feigel'man, Mikhail; Ioffe, Lev; Mezard, Marc

2012-01-01

The origin of continuous energy spectra in large disordered interacting quantum systems is one of the key unsolved problems in quantum physics. Although small quantum systems with discrete energy levels are noiseless and stay coherent forever in the absence of any coupling to external world, most large-scale quantum systems are able to produce a thermal bath and excitation decay. This intrinsic decoherence is manifested by a broadening of energy levels, which aquire a finite width. The important question is: what is the driving force and the mechanism of transition(s) between these two types of many-body systems - with and without intrinsic decoherence? Here we address this question via the numerical study of energy-level statistics of a system of interacting spin-1/2 with random transverse fields. We present the first evidence for a well-defined quantum phase transition between domains of discrete and continous many-body spectra in such spin models, implying the appearance of novel insulating phases in the vicinity of the superconductor-insulator transition in InO(x) and similar materials.

Spin Entanglement Witness for Quantum Gravity.

PubMed

Bose, Sougato; Mazumdar, Anupam; Morley, Gavin W; Ulbricht, Hendrik; Toroš, Marko; Paternostro, Mauro; Geraci, Andrew A; Barker, Peter F; Kim, M S; Milburn, Gerard

2017-12-15

Understanding gravity in the framework of quantum mechanics is one of the great challenges in modern physics. However, the lack of empirical evidence has lead to a debate on whether gravity is a quantum entity. Despite varied proposed probes for quantum gravity, it is fair to say that there are no feasible ideas yet to test its quantum coherent behavior directly in a laboratory experiment. Here, we introduce an idea for such a test based on the principle that two objects cannot be entangled without a quantum mediator. We show that despite the weakness of gravity, the phase evolution induced by the gravitational interaction of two micron size test masses in adjacent matter-wave interferometers can detectably entangle them even when they are placed far apart enough to keep Casimir-Polder forces at bay. We provide a prescription for witnessing this entanglement, which certifies gravity as a quantum coherent mediator, through simple spin correlation measurements.

Biological measurement beyond the quantum limit

NASA Astrophysics Data System (ADS)

Taylor, Michael; Janousek, Jiri; Daria, Vincent; Knittel, Joachim; Hage, Boris; Bachor, Hans; Bowen, Warwick

2013-05-01

Biology is an important frontier for quantum metrology, with quantum enhanced sensitivity allowing optical intensities to be lowered, and a consequent reduction in specimen damage and photochemical intrusion upon biological processes. Here we demonstrate the first biological measurement with precision surpassing the quantum noise limit. Naturally occurring lipid granules within living yeast cells were tracked in real time with sensitivity surpassing the quantum noise limit by 42% as they diffuse through the cytoplasm and interact with embedded polymer networks. This allowed dynamic mechanical properties of the cytoplasm to be determined with a 64% higher measurement rate than possible classically. To enable this, a new microscopy system was developed which is compatible with squeezed light, and which utilized a novel optical lock-in technique to allow quantum enhancement down to 10 Hz. This method is widely applicable, extending the reach of quantum enhanced measurement to many dynamic biological processes.

Spin Entanglement Witness for Quantum Gravity

NASA Astrophysics Data System (ADS)

Bose, Sougato; Mazumdar, Anupam; Morley, Gavin W.; Ulbricht, Hendrik; Toroš, Marko; Paternostro, Mauro; Geraci, Andrew A.; Barker, Peter F.; Kim, M. S.; Milburn, Gerard

2017-12-01

Understanding gravity in the framework of quantum mechanics is one of the great challenges in modern physics. However, the lack of empirical evidence has lead to a debate on whether gravity is a quantum entity. Despite varied proposed probes for quantum gravity, it is fair to say that there are no feasible ideas yet to test its quantum coherent behavior directly in a laboratory experiment. Here, we introduce an idea for such a test based on the principle that two objects cannot be entangled without a quantum mediator. We show that despite the weakness of gravity, the phase evolution induced by the gravitational interaction of two micron size test masses in adjacent matter-wave interferometers can detectably entangle them even when they are placed far apart enough to keep Casimir-Polder forces at bay. We provide a prescription for witnessing this entanglement, which certifies gravity as a quantum coherent mediator, through simple spin correlation measurements.

Thermalization near Integrability in a Dipolar Quantum Newton's Cradle

NASA Astrophysics Data System (ADS)

Tang, Yijun; Kao, Wil; Li, Kuan-Yu; Seo, Sangwon; Mallayya, Krishnanand; Rigol, Marcos; Gopalakrishnan, Sarang; Lev, Benjamin L.

2018-04-01

Isolated quantum many-body systems with integrable dynamics generically do not thermalize when taken far from equilibrium. As one perturbs such systems away from the integrable point, thermalization sets in, but the nature of the crossover from integrable to thermalizing behavior is an unresolved and actively discussed question. We explore this question by studying the dynamics of the momentum distribution function in a dipolar quantum Newton's cradle consisting of highly magnetic dysprosium atoms. This is accomplished by creating the first one-dimensional Bose gas with strong magnetic dipole-dipole interactions. These interactions provide tunability of both the strength of the integrability-breaking perturbation and the nature of the near-integrable dynamics. We provide the first experimental evidence that thermalization close to a strongly interacting integrable point occurs in two steps: prethermalization followed by near-exponential thermalization. Exact numerical calculations on a two-rung lattice model yield a similar two-timescale process, suggesting that this is generic in strongly interacting near-integrable models. Moreover, the measured thermalization rate is consistent with a parameter-free theoretical estimate, based on identifying the types of collisions that dominate thermalization. By providing tunability between regimes of integrable and nonintegrable dynamics, our work sheds light on the mechanisms by which isolated quantum many-body systems thermalize and on the temporal structure of the onset of thermalization.

Microwave photonics with superconducting quantum circuits

NASA Astrophysics Data System (ADS)

Gu, Xiu; Kockum, Anton Frisk; Miranowicz, Adam; Liu, Yu-xi; Nori, Franco

2017-11-01

In the past 20 years, impressive progress has been made both experimentally and theoretically in superconducting quantum circuits, which provide a platform for manipulating microwave photons. This emerging field of superconducting quantum microwave circuits has been driven by many new interesting phenomena in microwave photonics and quantum information processing. For instance, the interaction between superconducting quantum circuits and single microwave photons can reach the regimes of strong, ultra-strong, and even deep-strong coupling. Many higher-order effects, unusual and less familiar in traditional cavity quantum electrodynamics with natural atoms, have been experimentally observed, e.g., giant Kerr effects, multi-photon processes, and single-atom induced bistability of microwave photons. These developments may lead to improved understanding of the counterintuitive properties of quantum mechanics, and speed up applications ranging from microwave photonics to superconducting quantum information processing. In this article, we review experimental and theoretical progress in microwave photonics with superconducting quantum circuits. We hope that this global review can provide a useful roadmap for this rapidly developing field.

Quantum Criticality and Black Holes

ScienceCinema

Sachdev, Subir [Harvard University, Cambridge, Massachusetts, United States

2017-12-09

I will describe the behavior of a variety of condensed matter systems in the vicinity of zero temperature quantum phase transitions. There is a remarkable analogy between the hydrodynamics of such systems and the quantum theory of black holes. I will show how insights from this analogy have shed light on recent experiments on the cuprate high temperature superconductors. Studies of new materials and trapped ultracold atoms are yielding new quantum phases, with novel forms of quantum entanglement. Some materials are of technological importance: e.g. high temperature superconductors. Exact solutions via black hole mapping have yielded first exact results for transport coefficients in interacting many-body systems, and were valuable in determining general structure of hydrodynamics. Theory of VBS order and Nernst effect in cuprates. Tabletop 'laboratories for the entire universe': quantum mechanics of black holes, quark-gluon plasma, neutrons stars, and big-bang physics.

A new way of visualising quantum fields

NASA Astrophysics Data System (ADS)

Linde, Helmut

2018-05-01

Quantum field theory (QFT) is the basis of some of the most fundamental theories in modern physics, but it is not an easy subject to learn. In the present article we intend to pave the way from quantum mechanics to QFT for students at early graduate or advanced undergraduate level. More specifically, we propose a new way of visualising the wave function Ψ of a linear chain of interacting quantum harmonic oscillators, which can be seen as a model for a simple one-dimensional bosonic quantum field. The main idea is to draw randomly chosen classical states of the chain superimposed upon each other and use a grey scale to represent the value of Ψ at the corresponding coordinates of the quantised system. Our goal is to establish a better intuitive understanding of the mathematical objects underlying quantum field theories and solid state physics.

Steady bipartite coherence induced by non-equilibrium environment

NASA Astrophysics Data System (ADS)

Huangfu, Yong; Jing, Jun

2018-01-01

We study the steady state of two coupled two-level atoms interacting with a non-equilibrium environment that consists of two heat baths at different temperatures. Specifically, we analyze four cases with respect to the configuration about the interactions between atoms and heat baths. Using secular approximation, the conventional master equation usually neglects steady-state coherence, even when the system is coupled with a non-equilibrium environment. When employing the master equation with no secular approximation, we find that the system coherence in our model, denoted by the off-diagonal terms in the reduced density matrix spanned by the eigenvectors of the system Hamiltonian, would survive after a long-time decoherence evolution. The absolute value of residual coherence in the system relies on different configurations of interaction channels between the system and the heat baths. We find that a large steady quantum coherence term can be achieved when the two atoms are resonant. The absolute value of quantum coherence decreases in the presence of additional atom-bath interaction channels. Our work sheds new light on the mechanism of steady-state coherence in microscopic quantum systems in non-equilibrium environments.

Energetic factors determining the binding of type I inhibitors to c-Met kinase: experimental studies and quantum mechanical calculations.

PubMed

Yu, Zhe; Ma, Yu-chi; Ai, Jing; Chen, Dan-qi; Zhao, Dong-mei; Wang, Xin; Chen, Yue-lei; Geng, Mei-yu; Xiong, Bing; Cheng, Mao-sheng; Shen, Jing-Kang

2013-11-01

To decipher the molecular interactions between c-Met and its type I inhibitors and to facilitate the design of novel c-Met inhibitors. Based on the prototype model inhibitor 1, four ligands with subtle differences in the fused aromatic rings were synthesized. Quantum chemistry was employed to calculate the binding free energy for each ligand. Symmetry-adapted perturbation theory (SAPT) was used to decompose the binding energy into several fundamental forces to elucidate the determinant factors. Binding free energies calculated from quantum chemistry were correlated well with experimental data. SAPT calculations showed that the predominant driving force for binding was derived from a sandwich π-π interaction with Tyr-1230. Arg-1208 was the differentiating factor, interacting with the 6-position of the fused aromatic ring system through the backbone carbonyl with a force pattern similar to hydrogen bonding. Therefore, a hydrogen atom must be attached at the 6-position, and changing the carbon atom to nitrogen caused unfavorable electrostatic interactions. The theoretical studies have elucidated the determinant factors involved in the binding of type I inhibitors to c-Met.

Quantum gap and spin-wave excitations in the Kitaev model on a triangular lattice

NASA Astrophysics Data System (ADS)

Avella, Adolfo; Di Ciolo, Andrea; Jackeli, George

2018-05-01

We study the effects of quantum fluctuations on the dynamical generation of a gap and on the evolution of the spin-wave spectra of a frustrated magnet on a triangular lattice with bond-dependent Ising couplings, analog of the Kitaev honeycomb model. The quantum fluctuations lift the subextensive degeneracy of the classical ground-state manifold by a quantum order-by-disorder mechanism. Nearest-neighbor chains remain decoupled and the surviving discrete degeneracy of the ground state is protected by a hidden model symmetry. We show how the four-spin interaction, emergent from the fluctuations, generates a spin gap shifting the nodal lines of the linear spin-wave spectrum to finite energies.

Integrated information storage and transfer with a coherent magnetic device

PubMed Central

Jia, Ning; Banchi, Leonardo; Bayat, Abolfazl; Dong, Guangjiong; Bose, Sougato

2015-01-01

Quantum systems are inherently dissipation-less, making them excellent candidates even for classical information processing. We propose to use an array of large-spin quantum magnets for realizing a device which has two modes of operation: memory and data-bus. While the weakly interacting low-energy levels are used as memory to store classical information (bits), the high-energy levels strongly interact with neighboring magnets and mediate the spatial movement of information through quantum dynamics. Despite the fact that memory and data-bus require different features, which are usually prerogative of different physical systems – well isolation for the memory cells, and strong interactions for the transmission – our proposal avoids the notorious complexity of hybrid structures. The proposed mechanism can be realized with different setups. We specifically show that molecular magnets, as the most promising technology, can implement hundreds of operations within their coherence time, while adatoms on surfaces probed by a scanning tunneling microscope is a future possibility. PMID:26347152

Atomic "bomb testing": the Elitzur-Vaidman experiment violates the Leggett-Garg inequality

NASA Astrophysics Data System (ADS)

Robens, Carsten; Alt, Wolfgang; Emary, Clive; Meschede, Dieter; Alberti, Andrea

2017-01-01

Elitzur and Vaidman have proposed a measurement scheme that, based on the quantum superposition principle, allows one to detect the presence of an object—in a dramatic scenario, a bomb—without interacting with it. It was pointed out by Ghirardi that this interaction-free measurement scheme can be put in direct relation with falsification tests of the macro-realistic worldview. Here we have implemented the "bomb test" with a single atom trapped in a spin-dependent optical lattice to show explicitly a violation of the Leggett-Garg inequality—a quantitative criterion fulfilled by macro-realistic physical theories. To perform interaction-free measurements, we have implemented a novel measurement method that correlates spin and position of the atom. This method, which quantum mechanically entangles spin and position, finds general application for spin measurements, thereby avoiding the shortcomings inherent in the widely used push-out technique. Allowing decoherence to dominate the evolution of our system causes a transition from quantum to classical behavior in fulfillment of the Leggett-Garg inequality.

Spinomotive force induced by a transverse displacement current in a thin metal or doped-semiconductor sheet: Classical and quantum views.

NASA Astrophysics Data System (ADS)

Hu, Chia-Ren

2004-03-01

We present classical macroscopic, microscopic, and quantum mechanical arguments to show that in a metallic or electron/hole-doped semiconducting sheet thinner than the screening length, a displacement current applied normal to it can induce a spinomotive force along it. The magnitude is weak but clearly detectable. The classical arguments are purely electromagnetic. The quantum argument, based on the Dirac equation, shows that the predicted effect originates from the spin-orbit interaction, but not of the usual kind. That is, it relies on an external electric field, whereas the usual S-O interaction involves the electric field generated by the ions. Because the Dirac equation incorporatesThomas precession, which is due to relativistic kinematics, the quantum prediction is a factor of two smaller than the classical prediction. Replacing the displacement current by a charge current, and one obtains a new source for the spin-Hall effect. Classical macroscopic argument also predicts its existence, but the other two views are controversial.

Adiabatic Quantum Computation with Neutral Atoms

NASA Astrophysics Data System (ADS)

Biedermann, Grant

2013-03-01

We are implementing a new platform for adiabatic quantum computation (AQC)[2] based on trapped neutral atoms whose coupling is mediated by the dipole-dipole interactions of Rydberg states. Ground state cesium atoms are dressed by laser fields in a manner conditional on the Rydberg blockade mechanism,[3,4] thereby providing the requisite entangling interactions. As a benchmark we study a Quadratic Unconstrained Binary Optimization (QUBO) problem whose solution is found in the ground state spin configuration of an Ising-like model. In collaboration with Lambert Parazzoli, Sandia National Laboratories; Aaron Hankin, Center for Quantum Information and Control (CQuIC), University of New Mexico; James Chin-Wen Chou, Yuan-Yu Jau, Peter Schwindt, Cort Johnson, and George Burns, Sandia National Laboratories; Tyler Keating, Krittika Goyal, and Ivan Deutsch, Center for Quantum Information and Control (CQuIC), University of New Mexico; and Andrew Landahl, Sandia National Laboratories. This work was supported by the Laboratory Directed Research and Development program at Sandia National Laboratories

Adiabatic and nonadiabatic perturbation theory for coherence vector description of neutrino oscillations

NASA Astrophysics Data System (ADS)

Hollenberg, Sebastian; Päs, Heinrich

2012-01-01

The standard wave function approach for the treatment of neutrino oscillations fails in situations where quantum ensembles at a finite temperature with or without an interacting background plasma are encountered. As a first step to treat such phenomena in a novel way, we propose a unified approach to both adiabatic and nonadiabatic two-flavor oscillations in neutrino ensembles with finite temperature and generic (e.g., matter) potentials. Neglecting effects of ensemble decoherence for now, we study the evolution of a neutrino ensemble governed by the associated quantum kinetic equations, which apply to systems with finite temperature. The quantum kinetic equations are solved formally using the Magnus expansion and it is shown that a convenient choice of the quantum mechanical picture (e.g., the interaction picture) reveals suitable parameters to characterize the physics of the underlying system (e.g., an effective oscillation length). It is understood that this method also provides a promising starting point for the treatment of the more general case in which decoherence is taken into account.

Periodically modulated single-photon transport in one-dimensional waveguide

NASA Astrophysics Data System (ADS)

Li, Xingmin; Wei, L. F.

2018-03-01

Single-photon transport along a one-dimension waveguide interacting with a quantum system (e.g., two-level atom) is a very useful and meaningful simplified model of the waveguide-based optical quantum devices. Thus, how to modulate the transport of the photons in the waveguide structures by adjusting certain external parameters should be particularly important. In this paper, we discuss how such a modulation could be implemented by periodically driving the energy splitting of the interacting atom and the atom-photon coupling strength. By generalizing the well developed time-independent full quantum mechanical theory in real space to the time-dependent one, we show that various sideband-transmission phenomena could be observed. This means that, with these modulations the photon has certain probabilities to transmit through the scattering atom in the other energy sidebands. Inversely, by controlling the sideband transmission the periodic modulations of the single photon waveguide devices could be designed for the future optical quantum information processing applications.

Quantum ratchet in two-dimensional semiconductors with Rashba spin-orbit interaction

PubMed Central

Ang, Yee Sin; Ma, Zhongshui; Zhang, Chao

2015-01-01

Ratchet is a device that produces direct current of particles when driven by an unbiased force. We demonstrate a simple scattering quantum ratchet based on an asymmetrical quantum tunneling effect in two-dimensional electron gas with Rashba spin-orbit interaction (R2DEG). We consider the tunneling of electrons across a square potential barrier sandwiched by interface scattering potentials of unequal strengths on its either sides. It is found that while the intra-spin tunneling probabilities remain unchanged, the inter-spin-subband tunneling probabilities of electrons crossing the barrier in one direction is unequal to that of the opposite direction. Hence, when the system is driven by an unbiased periodic force, a directional flow of electron current is generated. The scattering quantum ratchet in R2DEG is conceptually simple and is capable of converting a.c. driving force into a rectified current without the need of additional symmetry breaking mechanism or external magnetic field. PMID:25598490

On inflation with non-minimal coupling

NASA Astrophysics Data System (ADS)

Hertzberg, Mark P.

2010-11-01

A simple realization of inflation consists of adding the following operators to the Einstein-Hilbert action: ( ∂ϕ)2, λϕ 4, and ξϕ 2 R , with ξ a large non-minimal coupling. Recently there has been much discussion as to whether such theories make sense quantum mechanically and if the inflaton ϕ can also be the Standard Model Higgs. In this work we answer these questions. Firstly, for a single scalar ϕ, we show that the quantum field theory is well behaved in the pure gravity and kinetic sectors, since the quantum generated corrections are small. However, the theory likely breaks down at m Pl /ξ due to scattering provided by the self-interacting potential λϕ 4. Secondly, we show that the theory changes for multiple scalars overrightarrow φ with non-minimal coupling ξ overrightarrow φ \\cdot overrightarrow φ mathcal{R} , since this introduces qualitatively new interactions which manifestly generate large quantum corrections even in the gravity and kinetic sectors, spoiling the theory for energies ≳ m Pl /ξ. Since the Higgs doublet of the Standard Model includes the Higgs boson and 3 Goldstone bosons, it falls into the latter category and therefore its validity is manifestly spoiled. We show that these conclusions hold in both the Jordan and Einstein frames and describe an intuitive analogy in the form of the pion Lagrangian. We also examine the recent claim that curvature-squared inflation models fail quantum mechanically. Our work appears to go beyond the recent discussions.

Advances in quantum simulations of ATPase catalysis in the myosin motor.

PubMed

Kiani, Farooq Ahmad; Fischer, Stefan

2015-04-01

During its contraction cycle, the myosin motor catalyzes the hydrolysis of ATP. Several combined quantum/classical mechanics (QM/MM) studies of this step have been published, which substantially contributed to our thinking about the catalytic mechanism. The methodological difficulties encountered over the years in the simulation of this complex reaction are now understood: (a) Polarization of the protein peptide groups surrounding the highly charged ATP(4-) cannot be neglected. (b) Some unsuspected protein groups need to be treated QM. (c) Interactions with the γ-phosphate versus the β-phosphate favor a concurrent versus a sequential mechanism, respectively. Thus, these practical aspects strongly influence the computed mechanism, and should be considered when studying other catalyzed phosphor-ester hydrolysis reactions, such as in ATPases or GTPases. Copyright © 2015 Elsevier Ltd. All rights reserved.

A Theoretical Mechanism of Szilard Engine Function in Nucleic Acids and the Implications for Quantum Coherence in Biological Systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Matthew Mihelic, F.

2010-12-22

Nucleic acids theoretically possess a Szilard engine function that can convert the energy associated with the Shannon entropy of molecules for which they have coded recognition, into the useful work of geometric reconfiguration of the nucleic acid molecule. This function is logically reversible because its mechanism is literally and physically constructed out of the information necessary to reduce the Shannon entropy of such molecules, which means that this information exists on both sides of the theoretical engine, and because information is retained in the geometric degrees of freedom of the nucleic acid molecule, a quantum gate is formed through whichmore » multi-state nucleic acid qubits can interact. Entangled biophotons emitted as a consequence of symmetry breaking nucleic acid Szilard engine (NASE) function can be used to coordinate relative positioning of different nucleic acid locations, both within and between cells, thus providing the potential for quantum coherence of an entire biological system. Theoretical implications of understanding biological systems as such 'quantum adaptive systems' include the potential for multi-agent based quantum computing, and a better understanding of systemic pathologies such as cancer, as being related to a loss of systemic quantum coherence.« less

A Theoretical Mechanism of Szilard Engine Function in Nucleic Acids and the Implications for Quantum Coherence in Biological Systems

NASA Astrophysics Data System (ADS)

Matthew Mihelic, F.

2010-12-01

Nucleic acids theoretically possess a Szilard engine function that can convert the energy associated with the Shannon entropy of molecules for which they have coded recognition, into the useful work of geometric reconfiguration of the nucleic acid molecule. This function is logically reversible because its mechanism is literally and physically constructed out of the information necessary to reduce the Shannon entropy of such molecules, which means that this information exists on both sides of the theoretical engine, and because information is retained in the geometric degrees of freedom of the nucleic acid molecule, a quantum gate is formed through which multi-state nucleic acid qubits can interact. Entangled biophotons emitted as a consequence of symmetry breaking nucleic acid Szilard engine (NASE) function can be used to coordinate relative positioning of different nucleic acid locations, both within and between cells, thus providing the potential for quantum coherence of an entire biological system. Theoretical implications of understanding biological systems as such "quantum adaptive systems" include the potential for multi-agent based quantum computing, and a better understanding of systemic pathologies such as cancer, as being related to a loss of systemic quantum coherence.

Spin filtering effect generated by the inter-subband spin-orbit coupling in the bilayer nanowire with the quantum point contact

PubMed Central

Wójcik, Paweł; Adamowski, Janusz

2017-01-01

The spin filtering effect in the bilayer nanowire with quantum point contact is investigated theoretically. We demonstrate the new mechanism of the spin filtering based on the lateral inter-subband spin-orbit coupling, which for the bilayer nanowires has been reported to be strong. The proposed spin filtering effect is explained as the joint effect of the Landau-Zener intersubband transitions caused by the hybridization of states with opposite spin (due to the lateral Rashba SO interaction) and the confinement of carriers in the quantum point contact region. PMID:28358141

Random unitary evolution model of quantum Darwinism with pure decoherence

NASA Astrophysics Data System (ADS)

Balanesković, Nenad

2015-10-01

We study the behavior of Quantum Darwinism [W.H. Zurek, Nat. Phys. 5, 181 (2009)] within the iterative, random unitary operations qubit-model of pure decoherence [J. Novotný, G. Alber, I. Jex, New J. Phys. 13, 053052 (2011)]. We conclude that Quantum Darwinism, which describes the quantum mechanical evolution of an open system S from the point of view of its environment E, is not a generic phenomenon, but depends on the specific form of input states and on the type of S-E-interactions. Furthermore, we show that within the random unitary model the concept of Quantum Darwinism enables one to explicitly construct and specify artificial input states of environment E that allow to store information about an open system S of interest with maximal efficiency.

Cold chemistry with ionic partners: quantum features of HeH+(1Σ) with H(1S) at ultralow energies.

PubMed

Bovino, S; Tacconi, M; Gianturco, F A

2011-07-28

Quantum reactive calculations are presented for an ion-atom reaction involving the HeH(+)cation and its destruction via a barrierless interaction with H atoms. The range of collision energies considered is that of a cold trap regime (around and below millikelvin) where the ionic partner could be spatially confined. Specific resonant features caused by the interplay of the strong ionic interaction with the very slow partners' dynamics are found and analyzed. Indications are also given on the consequences of the abstraction mechanism that acts for this reaction at low energies. © 2011 American Chemical Society

Tunable Stable Levitation Based on Casimir Interaction between Nanostructures

NASA Astrophysics Data System (ADS)

Liu, Xianglei; Zhang, Zhuomin M.

2016-03-01

Quantum levitation enabled by repulsive Casimir force has been desirable due to the potential exciting applications in passive-suspension devices and frictionless bearings. In this paper, dynamically tunable stable levitation is theoretically demonstrated based on the configuration of dissimilar gratings separated by an intervening fluid using exact scattering theory. The levitation position is insensitive to temperature variations and can be actively tuned by adjusting the lateral displacement between the two gratings. This work investigates the possibility of applying quantum Casimir interactions into macroscopic mechanical devices working in a noncontact and low-friction environment for controlling the position or transducing lateral movement into vertical displacement at the nanoscale.

Quantum droplet of one-dimensional bosons with a three-body attraction

NASA Astrophysics Data System (ADS)

Sekino, Yuta; Nishida, Yusuke

2018-01-01

Ultracold atoms offer valuable opportunities where interparticle interactions can be controlled at will. In particular, by extinguishing the two-body interaction, one can realize unique systems governed by the three-body interaction, which is otherwise hidden behind the two-body interaction. Here we study one-dimensional bosons with a weak three-body attraction and show that they form few-body bound states as well as a many-body droplet stabilized by the quantum mechanical effect. Their binding energies relative to that of three bosons are all universal and the ground-state energy of the dilute droplet is found to grow exponentially as EN/E3→exp(8 N2/√{3 }π ) with increasing particle number N ≫1 . The realization of our system with coupled two-component bosons in an optical lattice is also discussed.

Cavity cooling of an optically levitated submicron particle

PubMed Central

Kiesel, Nikolai; Blaser, Florian; Delić, Uroš; Grass, David; Kaltenbaek, Rainer; Aspelmeyer, Markus

2013-01-01

The coupling of a levitated submicron particle and an optical cavity field promises access to a unique parameter regime both for macroscopic quantum experiments and for high-precision force sensing. We report a demonstration of such controlled interactions by cavity cooling the center-of-mass motion of an optically trapped submicron particle. This paves the way for a light–matter interface that can enable room-temperature quantum experiments with mesoscopic mechanical systems. PMID:23940352

Limiting assumptions in molecular modeling: electrostatics.

PubMed

Marshall, Garland R

2013-02-01

Molecular mechanics attempts to represent intermolecular interactions in terms of classical physics. Initial efforts assumed a point charge located at the atom center and coulombic interactions. It is been recognized over multiple decades that simply representing electrostatics with a charge on each atom failed to reproduce the electrostatic potential surrounding a molecule as estimated by quantum mechanics. Molecular orbitals are not spherically symmetrical, an implicit assumption of monopole electrostatics. This perspective reviews recent evidence that requires use of multipole electrostatics and polarizability in molecular modeling.

Quantum self-organization and nuclear collectivities

NASA Astrophysics Data System (ADS)

Otsuka, T.; Tsunoda, Y.; Togashi, T.; Shimizu, N.; Abe, T.

2018-02-01

The quantum self-organization is introduced as one of the major underlying mechanisms of the quantum many-body systems. In the case of atomic nuclei as an example, two types of the motion of nucleons, single-particle states and collective modes, dominate the structure of the nucleus. The outcome of the collective mode is determined basically by the balance between the effect of the mode-driving force (e.g., quadrupole force for the ellipsoidal deformation) and the resistance power against it. The single-particle energies are one of the sources to produce such resistance power: a coherent collective motion is more hindered by larger gaps between relevant single particle states. Thus, the single-particle state and the collective mode are “enemies” each other. However, the nuclear forces are demonstrated to be rich enough so as to enhance relevant collective mode by reducing the resistance power by changing singleparticle energies for each eigenstate through monopole interactions. This will be verified with the concrete example taken from Zr isotopes. Thus, when the quantum self-organization occurs, single-particle energies can be self-organized, being enhanced by (i) two quantum liquids, e.g., protons and neutrons, (ii) two major force components, e.g., quadrupole interaction (to drive collective mode) and monopole interaction (to control resistance). In other words, atomic nuclei are not necessarily like simple rigid vases containing almost free nucleons, in contrast to the naïve Fermi liquid picture. Type II shell evolution is considered to be a simple visible case involving excitations across a (sub)magic gap. The quantum self-organization becomes more important in heavier nuclei where the number of active orbits and the number of active nucleons are larger. The quantum self-organization is a general phenomenon, and is expected to be found in other quantum systems.

Fundamental aspects of steady-state conversion of heat to work at the nanoscale

NASA Astrophysics Data System (ADS)

Benenti, Giuliano; Casati, Giulio; Saito, Keiji; Whitney, Robert S.

2017-06-01

In recent years, the study of heat to work conversion has been re-invigorated by nanotechnology. Steady-state devices do this conversion without any macroscopic moving parts, through steady-state flows of microscopic particles such as electrons, photons, phonons, etc. This review aims to introduce some of the theories used to describe these steady-state flows in a variety of mesoscopic or nanoscale systems. These theories are introduced in the context of idealized machines which convert heat into electrical power (heat-engines) or convert electrical power into a heat flow (refrigerators). In this sense, the machines could be categorized as thermoelectrics, although this should be understood to include photovoltaics when the heat source is the sun. As quantum mechanics is important for most such machines, they fall into the field of quantum thermodynamics. In many cases, the machines we consider have few degrees of freedom, however the reservoirs of heat and work that they interact with are assumed to be macroscopic. This review discusses different theories which can take into account different aspects of mesoscopic and nanoscale physics, such as coherent quantum transport, magnetic-field induced effects (including topological ones such as the quantum Hall effect), and single electron charging effects. It discusses the efficiency of thermoelectric conversion, and the thermoelectric figure of merit. More specifically, the theories presented are (i) linear response theory with or without magnetic fields, (ii) Landauer scattering theory in the linear response regime and far from equilibrium, (iii) Green-Kubo formula for strongly interacting systems within the linear response regime, (iv) rate equation analysis for small quantum machines with or without interaction effects, (v) stochastic thermodynamic for fluctuating small systems. In all cases, we place particular emphasis on the fundamental questions about the bounds on ideal machines. Can magnetic-fields change the bounds on power or efficiency? What is the relationship between quantum theories of transport and the laws of thermodynamics? Does quantum mechanics place fundamental bounds on heat to work conversion which are absent in the thermodynamics of classical systems?

What is complementarity?: Niels Bohr and the architecture of quantum theory

NASA Astrophysics Data System (ADS)

Plotnitsky, Arkady

2014-12-01

This article explores Bohr’s argument, advanced under the heading of ‘complementarity,’ concerning quantum phenomena and quantum mechanics, and its physical and philosophical implications. In Bohr, the term complementarity designates both a particular concept and an overall interpretation of quantum phenomena and quantum mechanics, in part grounded in this concept. While the argument of this article is primarily philosophical, it will also address, historically, the development and transformations of Bohr’s thinking, under the impact of the development of quantum theory and Bohr’s confrontation with Einstein, especially their exchange concerning the EPR experiment, proposed by Einstein, Podolsky and Rosen in 1935. Bohr’s interpretation was progressively characterized by a more radical epistemology, in its ultimate form, which was developed in the 1930s and with which I shall be especially concerned here, defined by his new concepts of phenomenon and atomicity. According to this epistemology, quantum objects are seen as indescribable and possibly even as inconceivable, and as manifesting their existence only in the effects of their interactions with measuring instruments upon those instruments, effects that define phenomena in Bohr’s sense. The absence of causality is an automatic consequence of this epistemology. I shall also consider how probability and statistics work under these epistemological conditions.

Orbital State Manipulation of a Diamond Nitrogen-Vacancy Center Using a Mechanical Resonator

NASA Astrophysics Data System (ADS)

Chen, H. Y.; MacQuarrie, E. R.; Fuchs, G. D.

2018-04-01

We study the resonant optical transitions of a single nitrogen-vacancy (NV) center that is coherently dressed by a strong mechanical drive. Using a gigahertz-frequency diamond mechanical resonator that is strain coupled to a NV center's orbital states, we demonstrate coherent Raman sidebands out to the ninth order and orbital-phonon interactions that mix the two excited-state orbital branches. These interactions are spectroscopically revealed through a multiphonon Rabi splitting of the orbital branches which scales as a function of resonator driving amplitude and is successfully reproduced in a quantum model. Finally, we discuss the application of mechanical driving to engineering NV-center orbital states.

A strategy for the study of the interactions between metal-dyes and proteins with QM/MM approaches: the case of iron-gall dye.

PubMed

Jurinovich, Sandro; Degano, Ilaria; Mennucci, Benedetta

2012-11-15

Historical textiles dyed with tannins usually show more extended degradation than fabrics dyed with other coloring materials. In order to shed light on this phenomenon we investigated the molecular interactions between tannin dyes and protein-based textiles using quantum-mechanical tools. In particular, we focused on the iron-gall complex with a fragment of α-helix wool keratin. We developed a step by step protocol which moves from the simplest ternary complexes with free amino acids (all treated quantum mechanically) to the more realistic system of the polypeptide fragment (treated at QM/MM level), passing through an intermediate model of interacting sites to evaluate the local environmental effects. The analysis of the interactions between the iron-gall complexes and free amino acids allowed us to identify possible coordination modes as well as determining their relative geometries. However, we also showed that only with the addition of the proteic environment a detailed picture of the interaction sites and binding modes can be achieved. An important role is in fact played by the microenvironment which can favor specific coordinations with respect to others due to both structural and electronic changes in the possible interaction sites.

Absorbers in the Transactional Interpretation of Quantum Mechanics

NASA Astrophysics Data System (ADS)

Boisvert, Jean-Sébastien; Marchildon, Louis

2013-03-01

The transactional interpretation of quantum mechanics, following the time-symmetric formulation of electrodynamics, uses retarded and advanced solutions of the Schrödinger equation and its complex conjugate to understand quantum phenomena by means of transactions. A transaction occurs between an emitter and a specific absorber when the emitter has received advanced waves from all possible absorbers. Advanced causation always raises the specter of paradoxes, and it must be addressed carefully. In particular, different devices involving contingent absorbers or various types of interaction-free measurements have been proposed as threatening the original version of the transactional interpretation. These proposals will be analyzed by examining in each case the configuration of absorbers and, in the special case of the so-called quantum liar experiment, by carefully following the development of retarded and advanced waves through the Mach-Zehnder interferometer. We will show that there is no need to resort to the hierarchy of transactions that some have proposed, and will argue that the transactional interpretation is consistent with the block-universe picture of time.

Designs for a quantum electron microscope.

PubMed

Kruit, P; Hobbs, R G; Kim, C-S; Yang, Y; Manfrinato, V R; Hammer, J; Thomas, S; Weber, P; Klopfer, B; Kohstall, C; Juffmann, T; Kasevich, M A; Hommelhoff, P; Berggren, K K

2016-05-01

One of the astounding consequences of quantum mechanics is that it allows the detection of a target using an incident probe, with only a low probability of interaction of the probe and the target. This 'quantum weirdness' could be applied in the field of electron microscopy to generate images of beam-sensitive specimens with substantially reduced damage to the specimen. A reduction of beam-induced damage to specimens is especially of great importance if it can enable imaging of biological specimens with atomic resolution. Following a recent suggestion that interaction-free measurements are possible with electrons, we now analyze the difficulties of actually building an atomic resolution interaction-free electron microscope, or "quantum electron microscope". A quantum electron microscope would require a number of unique components not found in conventional transmission electron microscopes. These components include a coherent electron beam-splitter or two-state-coupler, and a resonator structure to allow each electron to interrogate the specimen multiple times, thus supporting high success probabilities for interaction-free detection of the specimen. Different system designs are presented here, which are based on four different choices of two-state-couplers: a thin crystal, a grating mirror, a standing light wave and an electro-dynamical pseudopotential. Challenges for the detailed electron optical design are identified as future directions for development. While it is concluded that it should be possible to build an atomic resolution quantum electron microscope, we have also identified a number of hurdles to the development of such a microscope and further theoretical investigations that will be required to enable a complete interpretation of the images produced by such a microscope. Copyright © 2016 The Authors. Published by Elsevier B.V. All rights reserved.

Quantum technologies with hybrid systems

PubMed Central

Kurizki, Gershon; Bertet, Patrice; Kubo, Yuimaru; Mølmer, Klaus; Petrosyan, David; Rabl, Peter; Schmiedmayer, Jörg

2015-01-01

An extensively pursued current direction of research in physics aims at the development of practical technologies that exploit the effects of quantum mechanics. As part of this ongoing effort, devices for quantum information processing, secure communication, and high-precision sensing are being implemented with diverse systems, ranging from photons, atoms, and spins to mesoscopic superconducting and nanomechanical structures. Their physical properties make some of these systems better suited than others for specific tasks; thus, photons are well suited for transmitting quantum information, weakly interacting spins can serve as long-lived quantum memories, and superconducting elements can rapidly process information encoded in their quantum states. A central goal of the envisaged quantum technologies is to develop devices that can simultaneously perform several of these tasks, namely, reliably store, process, and transmit quantum information. Hybrid quantum systems composed of different physical components with complementary functionalities may provide precisely such multitasking capabilities. This article reviews some of the driving theoretical ideas and first experimental realizations of hybrid quantum systems and the opportunities and challenges they present and offers a glance at the near- and long-term perspectives of this fascinating and rapidly expanding field. PMID:25737558

Quantum technologies with hybrid systems.

PubMed

Kurizki, Gershon; Bertet, Patrice; Kubo, Yuimaru; Mølmer, Klaus; Petrosyan, David; Rabl, Peter; Schmiedmayer, Jörg

2015-03-31

An extensively pursued current direction of research in physics aims at the development of practical technologies that exploit the effects of quantum mechanics. As part of this ongoing effort, devices for quantum information processing, secure communication, and high-precision sensing are being implemented with diverse systems, ranging from photons, atoms, and spins to mesoscopic superconducting and nanomechanical structures. Their physical properties make some of these systems better suited than others for specific tasks; thus, photons are well suited for transmitting quantum information, weakly interacting spins can serve as long-lived quantum memories, and superconducting elements can rapidly process information encoded in their quantum states. A central goal of the envisaged quantum technologies is to develop devices that can simultaneously perform several of these tasks, namely, reliably store, process, and transmit quantum information. Hybrid quantum systems composed of different physical components with complementary functionalities may provide precisely such multitasking capabilities. This article reviews some of the driving theoretical ideas and first experimental realizations of hybrid quantum systems and the opportunities and challenges they present and offers a glance at the near- and long-term perspectives of this fascinating and rapidly expanding field.

Quantum technologies with hybrid systems

NASA Astrophysics Data System (ADS)

Kurizki, Gershon; Bertet, Patrice; Kubo, Yuimaru; Mølmer, Klaus; Petrosyan, David; Rabl, Peter; Schmiedmayer, Jörg

2015-03-01

An extensively pursued current direction of research in physics aims at the development of practical technologies that exploit the effects of quantum mechanics. As part of this ongoing effort, devices for quantum information processing, secure communication, and high-precision sensing are being implemented with diverse systems, ranging from photons, atoms, and spins to mesoscopic superconducting and nanomechanical structures. Their physical properties make some of these systems better suited than others for specific tasks; thus, photons are well suited for transmitting quantum information, weakly interacting spins can serve as long-lived quantum memories, and superconducting elements can rapidly process information encoded in their quantum states. A central goal of the envisaged quantum technologies is to develop devices that can simultaneously perform several of these tasks, namely, reliably store, process, and transmit quantum information. Hybrid quantum systems composed of different physical components with complementary functionalities may provide precisely such multitasking capabilities. This article reviews some of the driving theoretical ideas and first experimental realizations of hybrid quantum systems and the opportunities and challenges they present and offers a glance at the near- and long-term perspectives of this fascinating and rapidly expanding field.

Quantum annealing versus classical machine learning applied to a simplified computational biology problem

PubMed Central

Li, Richard Y.; Di Felice, Rosa; Rohs, Remo; Lidar, Daniel A.

2018-01-01

Transcription factors regulate gene expression, but how these proteins recognize and specifically bind to their DNA targets is still debated. Machine learning models are effective means to reveal interaction mechanisms. Here we studied the ability of a quantum machine learning approach to predict binding specificity. Using simplified datasets of a small number of DNA sequences derived from actual binding affinity experiments, we trained a commercially available quantum annealer to classify and rank transcription factor binding. The results were compared to state-of-the-art classical approaches for the same simplified datasets, including simulated annealing, simulated quantum annealing, multiple linear regression, LASSO, and extreme gradient boosting. Despite technological limitations, we find a slight advantage in classification performance and nearly equal ranking performance using the quantum annealer for these fairly small training data sets. Thus, we propose that quantum annealing might be an effective method to implement machine learning for certain computational biology problems. PMID:29652405

Quantum Measurement and the Real World

DOE Office of Scientific and Technical Information (OSTI.GOV)

Steinberg, Aephraim M.

2012-04-18

While quantum measurement remains the central philosophical conundrum of quantum mechanics, it has recently grown into a respectable (read: experimental!) discipline as well. New perspectives on measurement have grown out of new technological possibilities, but also out of attempts to design systems for quantum information processing. I will present several examples of how our current ideas on quantum measurement go far beyond the usual textbook treatments, using examples from our entangled-photon and ultracold-atoms laboratories in Toronto. Topics will be drawn from weak measurement, 'interaction-free' measurement, Hardy's Paradox, measurement-induced quantum logic, and techniques for controlling and characterizing the coherence of quantummore » systems. The moral of the story will be that there are many different kinds of measurement strategies, with their own advantages and disadvantages; and that some things we have been taught not to even think about can actually be measured in a certain sense.« less

Collisional entanglement fidelities in quantum plasmas including strong quantum recoil and oscillation effects

NASA Astrophysics Data System (ADS)

Lee, Myoung-Jae; Jung, Young-Dae

2017-10-01

The quantum recoil and oscillation effects on the entanglement fidelity and the electron-exchange function for the electron-ion collision are investigated in a semiconductor plasma by using the partial wave analysis and effective interaction potential in strong quantum recoil regime. The magnitude of the electron-exchange function is found to increase as the collision energy increases, but it decreases with an increase in the exchange parameter. It is also found that the collisional entanglement fidelity in strong quantum recoil plasmas is enhanced by the quantum-mechanical and shielding effects. The collisional entanglement fidelity in a semiconductor plasma is also enhanced by the collective plasmon oscillation and electron-exchange effect. However, the electron-exchange effect on the fidelity ratio function is reduced as the plasmon energy increases. Moreover, the electron-exchange influence on the fidelity ratio function is found to increase as the Fermi energy in the semiconductor plasma increases.

On the Einstein-Podolsky-Rosen Paradox

NASA Astrophysics Data System (ADS)

McWeeny, Roy

Central to the EPR paradox is a [`]thought experiment' in which two spins are initially coupled to a state with S = 0 and are then separated to a large distance, at which they can be separately observed. Quantum mechanics apparently predicts that the two spins remain forever coupled, but this conflicts with Einstein's principle of [`]locality' or [`]separability', according to which spatially well separated systems must be independent, no matter how strongly they have interacted in the past. It is now widely held that Einstein was wrong and that [`]non-locality' follows inevitably from quantum mechanics i.e. that even distant systems are never truly separable.

Theory of molecular rate processes in the presence of intense laser radiation

NASA Technical Reports Server (NTRS)

George, T. F.; Zimmerman, I. H.; Devries, P. L.; Yuan, J.-M.; Lam, K.-S.; Bellum, J. C.; Lee, H.-W.; Slutsky, M. S.; Lin, J.-T.

1979-01-01

The present paper deals with the influence of intense laser radiation on gas-phase molecular rate processes. Representations of the radiation field, the particle system, and the interaction involving these two entities are discussed from a general rather than abstract point of view. The theoretical methods applied are outlined, and the formalism employed is illustrated by application to a variety of specific processes. Quantum mechanical and semiclassical treatments of representative atom-atom and atom-diatom collision processes in the presence of a field are examined, and examples of bound-continuum processes and heterogeneous catalysis are discussed within the framework of both quantum-mechanical and semiclassical theories.

Point form relativistic quantum mechanics and relativistic SU(6)

NASA Technical Reports Server (NTRS)

Klink, W. H.

1993-01-01

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

Quantum Mechanical Study of Atoms and Molecules

NASA Technical Reports Server (NTRS)

Sahni, R. C.

1961-01-01

This paper, following a brief introduction, is divided into five parts. Part I outlines the theory of the molecular orbital method for the ground, ionized and excited states of molecules. Part II gives a brief summary of the interaction integrals and their tabulation. Part III outlines an automatic program designed for the computation of various states of molecules. Part IV gives examples of the study of ground, ionized and excited states of CO, BH and N2 where the program of automatic computation and molecular integrals have been utilized. Part V enlists some special problems of Molecular Quantum Mechanics are being tackled at New York University.

Possible role of interference, protein noise, and sink effects in nonphotochemical quenching in photosynthetic complexes.

PubMed

Berman, Gennady P; Nesterov, Alexander I; Gurvitz, Shmuel; Sayre, Richard T

2017-01-01

We analyze theoretically a simple and consistent quantum mechanical model that reveals the possible role of quantum interference, protein noise, and sink effects in the nonphotochemical quenching (NPQ) in light-harvesting complexes (LHCs). The model consists of a network of five interconnected sites (excitonic states of light-sensitive molecules) responsible for the NPQ mechanism. The model also includes the "damaging" and the dissipative channels. The damaging channel is responsible for production of singlet oxygen and other destructive outcomes. In our model, both damaging and "dissipative" charge transfer channels are described by discrete electron energy levels attached to their sinks, that mimic the continuum part of electron energy spectrum. All five excitonic sites interact with the protein environment that is modeled using a stochastic process. Our approach allowed us to derive the exact and closed system of linear ordinary differential equations for the reduced density matrix and its first momentums. These equations are solved numerically including for strong interactions between the light-sensitive molecules and protein environment. As an example, we apply our model to demonstrate possible contributions of quantum interference, protein noise, and sink effects in the NPQ mechanism in the CP29 minor LHC. The numerical simulations show that using proper combination of quantum interference effects, properties of noise, and sinks, one can significantly suppress the damaging channel. Our findings demonstrate the possible role of interference, protein noise, and sink effects for modeling, engineering, and optimizing the performance of the NPQ processes in both natural and artificial light-harvesting complexes.

Possible role of interference, protein noise, and sink effects in nonphotochemical quenching in photosynthetic complexes

DOE PAGES

Berman, Gennady P.; Nesterov, Alexander I.; Gurvitz, Shmuel; ...

2016-04-30

Here, we analyze theoretically a simple and consistent quantum mechanical model that reveals the possible role of quantum interference, protein noise, and sink effects in the nonphotochemical quenching (NPQ) in light-harvesting complexes (LHCs). The model consists of a network of five interconnected sites (excitonic states of light-sensitive molecules) responsible for the NPQ mechanism. The model also includes the “damaging” and the dissipative channels. The damaging channel is responsible for production of singlet oxygen and other destructive outcomes. In this model, both damaging and “dissipative” charge transfer channels are described by discrete electron energy levels attached to their sinks, that mimicmore » the continuum part of electron energy spectrum. All five excitonic sites interact with the protein environment that is modeled using a stochastic process. Our approach allowed us to derive the exact and closed system of linear ordinary differential equations for the reduced density matrix and its first momentums. Moreover, these equations are solved numerically including for strong interactions between the light-sensitive molecules and protein environment. As an example, we apply our model to demonstrate possible contributions of quantum interference, protein noise, and sink effects in the NPQ mechanism in the CP29 minor LHC. The numerical simulations show that using proper combination of quantum interference effects, properties of noise, and sinks, one can significantly suppress the damaging channel. Finally, our findings demonstrate the possible role of interference, protein noise, and sink effects for modeling, engineering, and optimizing the performance of the NPQ processes in both natural and artificial light-harvesting complexes.« less

Superconductivity mediated by quantum critical antiferromagnetic fluctuations: The rise and fall of hot spots

NASA Astrophysics Data System (ADS)

Wang, Xiaoyu; Schattner, Yoni; Berg, Erez; Fernandes, Rafael M.

2017-05-01

In several unconventional superconductors, the highest superconducting transition temperature Tc is found in a region of the phase diagram where the antiferromagnetic transition temperature extrapolates to zero, signaling a putative quantum critical point. The elucidation of the interplay between these two phenomena—high-Tc superconductivity and magnetic quantum criticality—remains an important piece of the complex puzzle of unconventional superconductivity. In this paper, we combine sign-problem-free quantum Monte Carlo simulations and field-theoretical analytical calculations to unveil the microscopic mechanism responsible for the superconducting instability of a general low-energy model, called the spin-fermion model. In this approach, low-energy electronic states interact with each other via the exchange of quantum critical magnetic fluctuations. We find that even in the regime of moderately strong interactions, both the superconducting transition temperature and the pairing susceptibility are governed not by the properties of the entire Fermi surface, but instead by the properties of small portions of the Fermi surface called hot spots. Moreover, Tc increases with increasing interaction strength, until it starts to saturate at the crossover from hot-spots-dominated to Fermi-surface-dominated pairing. Our work provides not only invaluable insights into the system parameters that most strongly affect Tc, but also important benchmarks to assess the origin of superconductivity in both microscopic models and actual materials.

A quantum dynamical study of the He++2He-->He2++He reaction

NASA Astrophysics Data System (ADS)

Xie, Junkai; Poirier, Bill; Gellene, Gregory I.

2003-11-01

The temperature dependent rate of the He++2He→He2++He three-body association reaction is studied using two complementary quantum dynamical models. Model I presumes a two-step, reverse Lindemann mechanism, where the intermediate energized complex, He2+*, is interpreted as the rotational resonance states of He2+. The energy and width of these resonances are determined via "exact" quantum calculation using highly accurate potential-energy curves. Model II uses an alternate quantum rate expression as the thermal average of the cumulative recombination probability, N(E). This microcanonical quantity is computed approximately, over the He2+ space only, with the third-body interaction modeled using a special type of absorbing potential. Because Model II implicitly incorporates both the two-step reverse Lindemann mechanism, and a one-step, reverse collision induced dissociation mechanism, the relative importance of the two formation mechanisms can be estimated by a comparison of the Model I and Model II results. For T<300 K, the reaction is found to be dominated by the two-step mechanism, and a formation rate in good agreement with the available experimental results is obtained with essentially no adjustable parameters in the theory. Interestingly, a nonmonotonic He2+ formation rate is observed, with a maximum identified near 25 K. This maximum is associated with just two reaction intermediate resonance states, the lowest energy states that can contribute significantly to the formation kinetics.

Correlations between interacting Rydberg atoms

NASA Astrophysics Data System (ADS)

Paris-Mandoki, Asaf; Braun, Christoph; Hofferberth, Sebastian

2018-04-01

This paper is a short introduction to Rydberg physics and quantum nonlinear optics using Rydberg atoms. It has been prepared as a compliment to a series of lectures delivered during the Latin American School of Physics "Marcos Moshinsky" 2017. We provide a short introduction to the properties of individual Rydberg atoms and discuss in detail how the interaction potential between Rydberg atom pairs is calculated. We then discuss how this interaction gives rise to the Rydberg blockade mechanism. With the aid of hallmark experiments in the field applications of the blockade for creating correlated quantum systems are discussed. Our aim is to give an overview of this exciting and rapidly evolving field. The interested reader is referred to original work and more comprehensive reviews and tutorials for further details on these subjects.

Hexagonal boron nitride and water interaction parameters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Yanbin; Aluru, Narayana R., E-mail: aluru@illinois.edu; Wagner, Lucas K.

2016-04-28

The study of hexagonal boron nitride (hBN) in microfluidic and nanofluidic applications at the atomic level requires accurate force field parameters to describe the water-hBN interaction. In this work, we begin with benchmark quality first principles quantum Monte Carlo calculations on the interaction energy between water and hBN, which are used to validate random phase approximation (RPA) calculations. We then proceed with RPA to derive force field parameters, which are used to simulate water contact angle on bulk hBN, attaining a value within the experimental uncertainties. This paper demonstrates that end-to-end multiscale modeling, starting at detailed many-body quantum mechanics andmore » ending with macroscopic properties, with the approximations controlled along the way, is feasible for these systems.« less

Quantum-mechanical approach to predissociation of water dimers in the vibrational adiabatic representation: Importance of channel interactions.

PubMed

Mineo, H; Niu, Y L; Kuo, J L; Lin, S H; Fujimura, Y

2015-08-28

The results of application of the quantum-mechanical adiabatic theory to vibrational predissociation (VPD) of water dimers, (H2O)2 and (D2O)2, are presented. We consider the VPD processes including the totally symmetric OH mode of the dimer and the bending mode of the fragment. The VPD in the adiabatic representation is induced by breakdown of the vibrational adiabatic approximation, and two types of nonadiabatic coupling matrix elements are involved: one provides the VPD induced by the low-frequency dissociation mode and the other provides the VPD through channel interactions induced by the low-frequency modes. The VPD rate constants were calculated using the Fermi golden rule expression. A closed form for the nonadiabatic transition matrix element between the discrete and continuum states was derived in the Morse potential model. All of the parameters used were obtained from the potential surfaces of the water dimers, which were calculated by the density functional theory procedures. The VPD rate constants for the two processes were calculated in the non-Condon scheme beyond the so-called Condon approximation. The channel interactions in and between the initial and final states were taken into account, and those are found to increase the VPD rates by 3(1) orders of magnitude for the VPD processes in (H2O)2 ((D2O)2). The fraction of the bending-excited donor fragments is larger than that of the bending-excited acceptor fragments. The results obtained by quantum-mechanical approach are compared with both experimental and quasi-classical trajectory calculation results.

Modular entanglement.

PubMed

Gualdi, Giulia; Giampaolo, Salvatore M; Illuminati, Fabrizio

2011-02-04

We introduce and discuss the concept of modular entanglement. This is the entanglement that is established between the end points of modular systems composed by sets of interacting moduli of arbitrarily fixed size. We show that end-to-end modular entanglement scales in the thermodynamic limit and rapidly saturates with the number of constituent moduli. We clarify the mechanisms underlying the onset of entanglement between distant and noninteracting quantum systems and its optimization for applications to quantum repeaters and entanglement distribution and sharing.

Non-hermitian quantum thermodynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gardas, Bartłomiej; Deffner, Sebastian; Saxena, Avadh

Thermodynamics is the phenomenological theory of heat and work. Here we analyze to what extent quantum thermodynamic relations are immune to the underlying mathematical formulation of quantum mechanics. As a main result, we show that the Jarzynski equality holds true for all non-hermitian quantum systems with real spectrum. This equality expresses the second law of thermodynamics for isothermal processes arbitrarily far from equilibrium. In the quasistatic limit however, the second law leads to the Carnot bound which is fulfilled even if some eigenenergies are complex provided they appear in conjugate pairs. Lastly, we propose two setups to test our predictions,more » namely with strongly interacting excitons and photons in a semiconductor microcavity and in the non-hermitian tight-binding model.« less

Non-hermitian quantum thermodynamics

DOE PAGES

Gardas, Bartłomiej; Deffner, Sebastian; Saxena, Avadh

2016-03-22

Thermodynamics is the phenomenological theory of heat and work. Here we analyze to what extent quantum thermodynamic relations are immune to the underlying mathematical formulation of quantum mechanics. As a main result, we show that the Jarzynski equality holds true for all non-hermitian quantum systems with real spectrum. This equality expresses the second law of thermodynamics for isothermal processes arbitrarily far from equilibrium. In the quasistatic limit however, the second law leads to the Carnot bound which is fulfilled even if some eigenenergies are complex provided they appear in conjugate pairs. Lastly, we propose two setups to test our predictions,more » namely with strongly interacting excitons and photons in a semiconductor microcavity and in the non-hermitian tight-binding model.« less

Detailed Balance of Thermalization Dynamics in Rydberg-Atom Quantum Simulators.

PubMed

Kim, Hyosub; Park, YeJe; Kim, Kyungtae; Sim, H-S; Ahn, Jaewook

2018-05-04

Dynamics of large complex systems, such as relaxation towards equilibrium in classical statistical mechanics, often obeys a master equation that captures essential information from the complexities. Here, we find that thermalization of an isolated many-body quantum state can be described by a master equation. We observe sudden quench dynamics of quantum Ising-like models implemented in our quantum simulator, defect-free single-atom tweezers in conjunction with Rydberg-atom interaction. Saturation of their local observables, a thermalization signature, obeys a master equation experimentally constructed by monitoring the occupation probabilities of prequench states and imposing the principle of the detailed balance. Our experiment agrees with theories and demonstrates the detailed balance in a thermalization dynamics that does not require coupling to baths or postulated randomness.

Detailed Balance of Thermalization Dynamics in Rydberg-Atom Quantum Simulators

NASA Astrophysics Data System (ADS)

Kim, Hyosub; Park, YeJe; Kim, Kyungtae; Sim, H.-S.; Ahn, Jaewook

2018-05-01

Dynamics of large complex systems, such as relaxation towards equilibrium in classical statistical mechanics, often obeys a master equation that captures essential information from the complexities. Here, we find that thermalization of an isolated many-body quantum state can be described by a master equation. We observe sudden quench dynamics of quantum Ising-like models implemented in our quantum simulator, defect-free single-atom tweezers in conjunction with Rydberg-atom interaction. Saturation of their local observables, a thermalization signature, obeys a master equation experimentally constructed by monitoring the occupation probabilities of prequench states and imposing the principle of the detailed balance. Our experiment agrees with theories and demonstrates the detailed balance in a thermalization dynamics that does not require coupling to baths or postulated randomness.

Cavity Exciton-Polariton mediated, Single-Shot Quantum Non-Demolition measurement of a Quantum Dot Electron Spin

NASA Astrophysics Data System (ADS)

Puri, Shruti; McMahon, Peter; Yamamoto, Yoshihisa

2014-03-01

The quantum non-demolition (QND) measurement of a single electron spin is of great importance in measurement-based quantum computing schemes. The current single-shot readout demonstrations exhibit substantial spin-flip backaction. We propose a QND readout scheme for quantum dot (QD) electron spins in Faraday geometry, which differs from previous proposals and implementations in that it relies on a novel physical mechanism: the spin-dependent Coulomb exchange interaction between a QD spin and optically-excited quantum well (QW) microcavity exciton-polaritons. The Coulomb exchange interaction causes a spin-dependent shift in the resonance energy of the polarized polaritons, thus causing the phase and intensity response of left circularly polarized light to be different to that of the right circularly polarized light. As a result the QD electron's spin can be inferred from the response to a linearly polarized probe. We show that by a careful design of the system, any spin-flip backaction can be eliminated and a QND measurement of the QD electron spin can be performed within a few 10's of nanoseconds with fidelity 99:95%. This improves upon current optical QD spin readout techniques across multiple metrics, including fidelity, speed and scalability. National Institute of Informatics, 2-1-2 Hitotsubashi, Chiyoda-ku, Tokyo 101-8430, Japan.

WavePacket: A Matlab package for numerical quantum dynamics. I: Closed quantum systems and discrete variable representations

NASA Astrophysics Data System (ADS)

Schmidt, Burkhard; Lorenz, Ulf

2017-04-01

WavePacket is an open-source program package for the numerical simulation of quantum-mechanical dynamics. It can be used to solve time-independent or time-dependent linear Schrödinger and Liouville-von Neumann-equations in one or more dimensions. Also coupled equations can be treated, which allows to simulate molecular quantum dynamics beyond the Born-Oppenheimer approximation. Optionally accounting for the interaction with external electric fields within the semiclassical dipole approximation, WavePacket can be used to simulate experiments involving tailored light pulses in photo-induced physics or chemistry. The graphical capabilities allow visualization of quantum dynamics 'on the fly', including Wigner phase space representations. Being easy to use and highly versatile, WavePacket is well suited for the teaching of quantum mechanics as well as for research projects in atomic, molecular and optical physics or in physical or theoretical chemistry. The present Part I deals with the description of closed quantum systems in terms of Schrödinger equations. The emphasis is on discrete variable representations for spatial discretization as well as various techniques for temporal discretization. The upcoming Part II will focus on open quantum systems and dimension reduction; it also describes the codes for optimal control of quantum dynamics. The present work introduces the MATLAB version of WavePacket 5.2.1 which is hosted at the Sourceforge platform, where extensive Wiki-documentation as well as worked-out demonstration examples can be found.

Pair interactions of heavy vortices in quantum fluids

NASA Astrophysics Data System (ADS)

Pshenichnyuk, Ivan A.

2018-02-01

The dynamics of quantum vortex pairs carrying heavy doping matter trapped inside their cores is studied. The nonlinear classical matter field formalism is used to build a universal mathematical model of a heavy vortex applicable to different types of quantum mixtures. It is shown how the usual vortex dynamics typical for undoped pairs qualitatively changes when heavy dopants are used: heavy vortices with opposite topological charges (chiralities) attract each other, while vortices with the same charge are repelled. The force responsible for such behavior appears as a result of superposition of vortices velocity fields in the presence of doping substance and can be considered as a special realization of the Magnus effect. The force is evaluated quantitatively and its inverse proportionality to the distance is demonstrated. The mechanism described in this paper gives an example of how a light nonlinear classical field may realize repulsive and attractive interactions between embedded heavy impurities.

Sticky Spheres in Quantum Mechanics

NASA Astrophysics Data System (ADS)

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

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

Controllable vacuum-induced diffraction of matter-wave superradiance using an all-optical dispersive cavity

NASA Astrophysics Data System (ADS)

Su, Shih-Wei; Lu, Zhen-Kai; Gou, Shih-Chuan; Liao, Wen-Te

2016-10-01

Cavity quantum electrodynamics (CQED) has played a central role in demonstrating the fundamental principles of the quantum world, and in particular those of atom-light interactions. Developing fast, dynamical and non-mechanical control over a CQED system is particularly desirable for controlling atomic dynamics and building future quantum networks at high speed. However conventional mirrors do not allow for such flexible and fast controls over their coupling to intracavity atoms mediated by photons. Here we theoretically investigate a novel all-optical CQED system composed of a binary Bose-Einstein condensate (BEC) sandwiched by two atomic ensembles. The highly tunable atomic dispersion of the CQED system enables the medium to act as a versatile, all-optically controlled atomic mirror that can be employed to manipulate the vacuum-induced diffraction of matter-wave superradiance. Our study illustrates a innovative all-optical element of atomtroics and sheds new light on controlling light-matter interactions.

Interplay of weak interactions in the atom-by-atom condensation of xenon within quantum boxes

PubMed Central

Nowakowska, Sylwia; Wäckerlin, Aneliia; Kawai, Shigeki; Ivas, Toni; Nowakowski, Jan; Fatayer, Shadi; Wäckerlin, Christian; Nijs, Thomas; Meyer, Ernst; Björk, Jonas; Stöhr, Meike; Gade, Lutz H.; Jung, Thomas A.

2015-01-01

Condensation processes are of key importance in nature and play a fundamental role in chemistry and physics. Owing to size effects at the nanoscale, it is conceptually desired to experimentally probe the dependence of condensate structure on the number of constituents one by one. Here we present an approach to study a condensation process atom-by-atom with the scanning tunnelling microscope, which provides a direct real-space access with atomic precision to the aggregates formed in atomically defined ‘quantum boxes’. Our analysis reveals the subtle interplay of competing directional and nondirectional interactions in the emergence of structure and provides unprecedented input for the structural comparison with quantum mechanical models. This approach focuses on—but is not limited to—the model case of xenon condensation and goes significantly beyond the well-established statistical size analysis of clusters in atomic or molecular beams by mass spectrometry. PMID:25608225

Hybrid plasmonic nanodevices: Switching mechanism for the nonlinear emission

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bragas, Andrea V.; Singh, Mahi R.

2014-03-31

Control of the light emission at the nanoscale is of central interest in nanophotonics due to the many applications in very different fields, ranging from quantum information to biophysics. Resonant excitation of surface plasmon polaritons in metal nanoparticles create nanostructured and enhanced light fields around those structures, which produce their strong interaction in a hybrid nanodevice with other plasmonic or non-plasmonic objects. This interaction may in turn also modulate the far field with important consequences in the applications. We show in this paper that the nonlinear emission from semiconductor quantum dots is strongly affected by the close presence of metalmore » nanoparticles, which are resonantly excited. Using a pulsed laser, optical second harmonic is generated in the quantum dot, and it is highly enhanced when the laser is tuned around the nanoparticle plasmon resonance. Even more interesting is the demonstration of a switching mechanism, controlled by an external continuous-wave field, which can enhance or extinguish the SH signal, even when the pulsed laser is always on. Experimental observations are in excellent agreement with the theoretical calculations, based on the dipole-dipole near-field coupling of the objects forming the hybrid system.« less

Machine learning & artificial intelligence in the quantum domain: a review of recent progress

NASA Astrophysics Data System (ADS)

Dunjko, Vedran; Briegel, Hans J.

2018-07-01

Quantum information technologies, on the one hand, and intelligent learning systems, on the other, are both emergent technologies that are likely to have a transformative impact on our society in the future. The respective underlying fields of basic research—quantum information versus machine learning (ML) and artificial intelligence (AI)—have their own specific questions and challenges, which have hitherto been investigated largely independently. However, in a growing body of recent work, researchers have been probing the question of the extent to which these fields can indeed learn and benefit from each other. Quantum ML explores the interaction between quantum computing and ML, investigating how results and techniques from one field can be used to solve the problems of the other. Recently we have witnessed significant breakthroughs in both directions of influence. For instance, quantum computing is finding a vital application in providing speed-ups for ML problems, critical in our ‘big data’ world. Conversely, ML already permeates many cutting-edge technologies and may become instrumental in advanced quantum technologies. Aside from quantum speed-up in data analysis, or classical ML optimization used in quantum experiments, quantum enhancements have also been (theoretically) demonstrated for interactive learning tasks, highlighting the potential of quantum-enhanced learning agents. Finally, works exploring the use of AI for the very design of quantum experiments and for performing parts of genuine research autonomously, have reported their first successes. Beyond the topics of mutual enhancement—exploring what ML/AI can do for quantum physics and vice versa—researchers have also broached the fundamental issue of quantum generalizations of learning and AI concepts. This deals with questions of the very meaning of learning and intelligence in a world that is fully described by quantum mechanics. In this review, we describe the main ideas, recent developments and progress in a broad spectrum of research investigating ML and AI in the quantum domain.

Machine learning & artificial intelligence in the quantum domain: a review of recent progress.

PubMed

Dunjko, Vedran; Briegel, Hans J

2018-07-01

Quantum information technologies, on the one hand, and intelligent learning systems, on the other, are both emergent technologies that are likely to have a transformative impact on our society in the future. The respective underlying fields of basic research-quantum information versus machine learning (ML) and artificial intelligence (AI)-have their own specific questions and challenges, which have hitherto been investigated largely independently. However, in a growing body of recent work, researchers have been probing the question of the extent to which these fields can indeed learn and benefit from each other. Quantum ML explores the interaction between quantum computing and ML, investigating how results and techniques from one field can be used to solve the problems of the other. Recently we have witnessed significant breakthroughs in both directions of influence. For instance, quantum computing is finding a vital application in providing speed-ups for ML problems, critical in our 'big data' world. Conversely, ML already permeates many cutting-edge technologies and may become instrumental in advanced quantum technologies. Aside from quantum speed-up in data analysis, or classical ML optimization used in quantum experiments, quantum enhancements have also been (theoretically) demonstrated for interactive learning tasks, highlighting the potential of quantum-enhanced learning agents. Finally, works exploring the use of AI for the very design of quantum experiments and for performing parts of genuine research autonomously, have reported their first successes. Beyond the topics of mutual enhancement-exploring what ML/AI can do for quantum physics and vice versa-researchers have also broached the fundamental issue of quantum generalizations of learning and AI concepts. This deals with questions of the very meaning of learning and intelligence in a world that is fully described by quantum mechanics. In this review, we describe the main ideas, recent developments and progress in a broad spectrum of research investigating ML and AI in the quantum domain.

Chemical Shifts of the Carbohydrate Binding Domain of Galectin-3 from Magic Angle Spinning NMR and Hybrid Quantum Mechanics/Molecular Mechanics Calculations.

PubMed

Kraus, Jodi; Gupta, Rupal; Yehl, Jenna; Lu, Manman; Case, David A; Gronenborn, Angela M; Akke, Mikael; Polenova, Tatyana

2018-03-22

Magic angle spinning NMR spectroscopy is uniquely suited to probe the structure and dynamics of insoluble proteins and protein assemblies at atomic resolution, with NMR chemical shifts containing rich information about biomolecular structure. Access to this information, however, is problematic, since accurate quantum mechanical calculation of chemical shifts in proteins remains challenging, particularly for 15 N H . Here we report on isotropic chemical shift predictions for the carbohydrate recognition domain of microcrystalline galectin-3, obtained from using hybrid quantum mechanics/molecular mechanics (QM/MM) calculations, implemented using an automated fragmentation approach, and using very high resolution (0.86 Å lactose-bound and 1.25 Å apo form) X-ray crystal structures. The resolution of the X-ray crystal structure used as an input into the AF-NMR program did not affect the accuracy of the chemical shift calculations to any significant extent. Excellent agreement between experimental and computed shifts is obtained for 13 C α , while larger scatter is observed for 15 N H chemical shifts, which are influenced to a greater extent by electrostatic interactions, hydrogen bonding, and solvation.

Classical command of quantum systems.

PubMed

Reichardt, Ben W; Unger, Falk; Vazirani, Umesh

2013-04-25

Quantum computation and cryptography both involve scenarios in which a user interacts with an imperfectly modelled or 'untrusted' system. It is therefore of fundamental and practical interest to devise tests that reveal whether the system is behaving as instructed. In 1969, Clauser, Horne, Shimony and Holt proposed an experimental test that can be passed by a quantum-mechanical system but not by a system restricted to classical physics. Here we extend this test to enable the characterization of a large quantum system. We describe a scheme that can be used to determine the initial state and to classically command the system to evolve according to desired dynamics. The bipartite system is treated as two black boxes, with no assumptions about their inner workings except that they obey quantum physics. The scheme works even if the system is explicitly designed to undermine it; any misbehaviour is detected. Among its applications, our scheme makes it possible to test whether a claimed quantum computer is truly quantum. It also advances towards a goal of quantum cryptography: namely, the use of 'untrusted' devices to establish a shared random key, with security based on the validity of quantum physics.

Quantum measurement-induced antiferromagnetic order and density modulations in ultracold Fermi gases in optical lattices

NASA Astrophysics Data System (ADS)

Mazzucchi, Gabriel; Caballero-Benitez, Santiago F.; Mekhov, Igor B.

2016-08-01

Ultracold atomic systems offer a unique tool for understanding behavior of matter in the quantum degenerate regime, promising studies of a vast range of phenomena covering many disciplines from condensed matter to quantum information and particle physics. Coupling these systems to quantized light fields opens further possibilities of observing delicate effects typical of quantum optics in the context of strongly correlated systems. Measurement backaction is one of the most funda- mental manifestations of quantum mechanics and it is at the core of many famous quantum optics experiments. Here we show that quantum backaction of weak measurement can be used for tailoring long-range correlations of ultracold fermions, realizing quantum states with spatial modulations of the density and magnetization, thus overcoming usual requirement for a strong interatomic interactions. We propose detection schemes for implementing antiferromagnetic states and density waves. We demonstrate that such long-range correlations cannot be realized with local addressing, and they are a consequence of the competition between global but spatially structured backaction of weak quantum measurement and unitary dynamics of fermions.

A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid.

PubMed

Alves, Cláudio Nahum; Martí, Sergio; Castillo, Raquel; Andrés, Juan; Moliner, Vicent; Tuñón, Iñaki; Silla, Estanislao

2008-04-01

Integrase (IN) is one of the three human immunodeficiency virus type 1 (HIV-1) enzymes essential for effective viral replication. Recently, mutation studies have been reported that have shown that a certain degree of viral resistance to diketo acids (DKAs) appears when some amino acid residues of the IN active site are mutated. Mutations represent a fascinating experimental challenge, and we invite theoretical simulations for the disclosure of still unexplored features of enzyme reactions. The aim of this work is to understand the molecular mechanisms of HIV-1 IN drug resistance, which will be useful for designing anti-HIV inhibitors with unique resistance profiles. In this study, we use molecular dynamics simulations, within the hybrid quantum mechanics/molecular mechanics (QM/MM) approach, to determine the protein-ligand interaction energy for wild-type and N155S mutant HIV-1 IN, both complexed with a DKA. This hybrid methodology has the advantage of the inclusion of quantum effects such as ligand polarization upon binding, which can be very important when highly polarizable groups are embedded in anisotropic environments, for example in metal-containing active sites. Furthermore, an energy terms decomposition analysis was performed to determine contributions of individual residues to the enzyme-inhibitor interactions. The results reveal that there is a strong interaction between the Lys-159, Lys-156, and Asn-155 residues and Mg(2+) cation and the DKA inhibitor. Our calculations show that the binding energy is higher in wild-type than in the N155S mutant, in accordance with the experimental results. The role of the mutated residue has thus been checked as maintaining the structure of the ternary complex formed by the protein, the Mg(2+) cation, and the inhibitor. These results might be useful to design compounds with more interesting anti-HIV-1 IN activity on the basis of its three-dimensional structure.

Investigating the applicability of activity-based quantum mechanics in a few high school physics classrooms

NASA Astrophysics Data System (ADS)

Escalada, Lawrence Todd

Quantum physics is not traditionally introduced in high school physics courses because of the level of abstraction and mathematical formalism associated with the subject. As part of the Visual Quantum Mechanics project, activity-based instructional units have been developed that introduce quantum principles to students who have limited backgrounds in physics and mathematics. This study investigates the applicability of one unit, Solids & Light, that introduces quantum principles within the context of learning about light emitting diodes. An observation protocol, attitude surveys, and questionnaires were used to examine the implementation of materials and student-teacher interactions in various secondary physics classrooms. Aspects of Solids & Light including the use of hands-on activities, interactive computer programs, inexpensive materials, and the focus on conceptual understanding were very applicable in the various physics classrooms observed. Both teachers and students gave these instructional strategies favorable ratings in motivating students to make observations and to learn. These ratings were not significantly affected by gender or students, attitudes towards physics or computers. Solid's & Light was applicable in terms of content and teaching style for some teachers. However, a mismatch of teaching styles between some instructors and the unit posed some problems in determining applicability. Observations indicated that some instructors were not able to utilize the exploratory instructional strategy of Solid's & Light. Thus, Solids & Light must include additional support necessary to make the instructor comfortable with the subject matter and pedagogical style. With these revisions, Solids & Light, will have all the key components to make its implementation in a high school physics classroom a successful one.

Real-Time Observation of Exciton-Phonon Coupling Dynamics in Self-Assembled Hybrid Perovskite Quantum Wells.

PubMed

Ni, Limeng; Huynh, Uyen; Cheminal, Alexandre; Thomas, Tudor H; Shivanna, Ravichandran; Hinrichsen, Ture F; Ahmad, Shahab; Sadhanala, Aditya; Rao, Akshay

2017-11-28

Self-assembled hybrid perovskite quantum wells have attracted attention due to their tunable emission properties, ease of fabrication, and device integration. However, the dynamics of excitons in these materials, especially how they couple to phonons, remains an open question. Here, we investigate two widely used materials, namely, butylammonium lead iodide (CH 3 (CH 2 ) 3 NH 3 ) 2 PbI 4 and hexylammonium lead iodide (CH 3 (CH 2 ) 5 NH 3 ) 2 PbI 4 , both of which exhibit broad photoluminescence tails at room temperature. We performed femtosecond vibrational spectroscopy to obtain a real-time picture of the exciton-phonon interaction and directly identified the vibrational modes that couple to excitons. We show that the choice of the organic cation controls which vibrational modes the exciton couples to. In butylammonium lead iodide, excitons dominantly couple to a 100 cm -1 phonon mode, whereas in hexylammonium lead iodide, excitons interact with phonons with frequencies of 88 and 137 cm -1 . Using the determined optical phonon energies, we analyzed photoluminescence broadening mechanisms. At low temperatures (<100 K), the broadening is due to acoustic phonon scattering, whereas at high temperatures, LO phonon-exciton coupling is the dominant mechanism. Our results help explain the broad photoluminescence line shape observed in hybrid perovskite quantum wells and provide insights into the mechanism of exciton-phonon coupling in these materials.

Coherent strong field interactions between a nanomagnet and a photonic cavity

NASA Astrophysics Data System (ADS)

Soykal, Oney Orhunc

Strong coupling of light and matter is an essential element of cavity quantum electrodynamics (cavity-QED) and quantum optics, which may lead to novel mixed states of light and matter and to applications such as quantum computation. In the strong-coupling regime, where the coupling strength exceeds the dissipation, the light-matter interaction produces a characteristic vacuum Rabi splitting. Therefore, strong coupling can be utilized as an effective coherent interface between light and matter (in the form of electron charge, spin or superconducting Cooper pairs) to achieve components of quantum information technology including quantum memory, teleportation, and quantum repeaters. Semiconductor quantum dots, nuclear spins and paramagnetic spin systems are only some of the material systems under investigation for strong coupling in solid-state physics. Mixed states of light and matter coupled via electric dipole transitions often suffer from short coherence times (nanoseconds). Even though magnetic transitions appear to be intrinsically more quantum coherent than orbital transitions, their typical coupling strengths have been estimated to be much smaller. Hence, they have been neglected for the purposes of quantum information technology. However, we predict that strong coupling is feasible between photons and a ferromagnetic nanomagnet, due to exchange interactions that cause very large numbers of spins to coherently lock together with a significant increase in oscillator strength while still maintaining very long coherence times. In order to examine this new exciting possibility, the interaction of a ferromagnetic nanomagnet with a single photonic mode of a cavity is analyzed in a fully quantum-mechanical treatment. Exceptionally large quantum-coherent magnet-photon coupling with coupling terms in excess of several THz are predicted to be achievable in a spherical cavity of ˜ 1 mm radius with a nanomagnet of ˜ 100 nm radius and ferromagnet resonance frequency of ˜ 200 GHz. This should substantially exceed the coupling observed in solids between orbital transitions and light. Eigenstates of the nanomagnet-photon system correspond to entangled states of spin orientation and photon number over 105 values of each quantum number. Initial coherent state of definite spin and photon number evolve dynamically to produce large coherent oscillations in the microwave power with exceptionally long dephasing times of few seconds. In addition to dephasing, several decoherence mechanisms including elementary excitation of magnons and crystalline magnetic anisotropy are investigated and shown to not substantially affect coherence upto room temperature. For small nanomagnets the crystalline magnetic anisotropy of the magnet strongly localize the eigenstates in photon and spin number, quenching the potential for coherent states and for a sufficiently large nanomagnet the macrospin approximation breaks down and different domains of the nanomagnet may couple separately to the photonic mode. Thus the optimal nanomagnet size is predicted to be just below the threshold for failure of the macrospin approximation. Moreover, it is shown that initially unentangled coherent states of light (cavity field) and spin (nanomagnet spin orientation) can be phase-locked to evolve into a coherent entangled states of the system under the influence of strong coupling.

Cobalt-doped ZnO nanocrystals: quantum confinement and surface effects from ab initio methods.

PubMed

Schoenhalz, Aline L; Dalpian, Gustavo M

2013-10-14

Cobalt-doped ZnO nanocrystals were studied through ab initio methods based on the Density Functional Theory. Both quantum confinement and surface effects were explicitly taken into account. When only quantum confinement effects are considered, Co atoms interact through a superexchange mechanism, stabilizing an antiferromagnetic ground state. Usually, this is the case for high quality nanoparticles with perfect surface saturation. When the surfaces were considered, a strong hybridization between the Co atoms and surfaces was observed, strongly changing their electronic and magnetic properties. Our results indicated that the surfaces might qualitatively change the properties of impurities in semiconductor nanocrystals.

Optimal estimation of the optomechanical coupling strength

NASA Astrophysics Data System (ADS)

Bernád, József Zsolt; Sanavio, Claudio; Xuereb, André

2018-06-01

We apply the formalism of quantum estimation theory to obtain information about the value of the nonlinear optomechanical coupling strength. In particular, we discuss the minimum mean-square error estimator and a quantum Cramér-Rao-type inequality for the estimation of the coupling strength. Our estimation strategy reveals some cases where quantum statistical inference is inconclusive and merely results in the reinforcement of prior expectations. We show that these situations also involve the highest expected information losses. We demonstrate that interaction times on the order of one time period of mechanical oscillations are the most suitable for our estimation scenario, and compare situations involving different photon and phonon excitations.

Equivalent Hamiltonian for the Lee model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jones, H. F.

2008-03-15

Using the techniques of quasi-Hermitian quantum mechanics and quantum field theory we use a similarity transformation to construct an equivalent Hermitian Hamiltonian for the Lee model. In the field theory confined to the V/N{theta} sector it effectively decouples V, replacing the three-point interaction of the original Lee model by an additional mass term for the V particle and a four-point interaction between N and {theta}. While the construction is originally motivated by the regime where the bare coupling becomes imaginary, leading to a ghost, it applies equally to the standard Hermitian regime where the bare coupling is real. In thatmore » case the similarity transformation becomes a unitary transformation.« less

Energetic factors determining the binding of type I inhibitors to c-Met kinase: experimental studies and quantum mechanical calculations

PubMed Central

Yu, Zhe; Ma, Yu-chi; Ai, Jing; Chen, Dan-qi; Zhao, Dong-mei; Wang, Xin; Chen, Yue-lei; Geng, Mei-yu; Xiong, Bing; Cheng, Mao-sheng; Shen, Jing-kang

2013-01-01

Aim: To decipher the molecular interactions between c-Met and its type I inhibitors and to facilitate the design of novel c-Met inhibitors. Methods: Based on the prototype model inhibitor 1, four ligands with subtle differences in the fused aromatic rings were synthesized. Quantum chemistry was employed to calculate the binding free energy for each ligand. Symmetry-adapted perturbation theory (SAPT) was used to decompose the binding energy into several fundamental forces to elucidate the determinant factors. Results: Binding free energies calculated from quantum chemistry were correlated well with experimental data. SAPT calculations showed that the predominant driving force for binding was derived from a sandwich π–π interaction with Tyr-1230. Arg-1208 was the differentiating factor, interacting with the 6-position of the fused aromatic ring system through the backbone carbonyl with a force pattern similar to hydrogen bonding. Therefore, a hydrogen atom must be attached at the 6-position, and changing the carbon atom to nitrogen caused unfavorable electrostatic interactions. Conclusion: The theoretical studies have elucidated the determinant factors involved in the binding of type I inhibitors to c-Met. PMID:24056705

Quantum Mechanical Study of γ-Fe2O3 Nanoparticle as a Nanocarrier for Anticancer Drug Delivery

NASA Astrophysics Data System (ADS)

Lari, Hadi; Morsali, Ali; Heravi, Mohammad Momen

2018-05-01

Using density functional theory (DFT), noncovalent interactions and four mechanisms of covalent functionalization of melphalan anticancer drug onto γ-Fe2O3 nanoparticles have been studied. Quantum molecular descriptors of noncovalent configurations were investigated. It was specified that binding of melphalan onto γ-Fe2O3 nanoparticles is thermodynamically suitable. Hardness and the gap of energy between LUMO and HOMO of melphalan are higher than the noncovalent configurations, showing the reactivity of drug increases in the presence of γ-Fe2O3 nanoparticles. Melphalan can bond to γ-Fe2O3 nanoparticles through NH2 (k1 mechanism), OH (k2 mechanism), C=O (k3 mechanism) and Cl (k4 mechanism) groups. The activation energies, the activation enthalpies and the activation Gibbs free energies of these reactions were calculated. Thermodynamic data indicate that k3 mechanism is exothermic and spontaneous and can take place at room temperature. These results could be generalized to other similar drugs.

Quantum Correlations of Light from a Room-Temperature Mechanical Oscillator

NASA Astrophysics Data System (ADS)

Sudhir, V.; Schilling, R.; Fedorov, S. A.; Schütz, H.; Wilson, D. J.; Kippenberg, T. J.

2017-07-01

When an optical field is reflected from a compliant mirror, its intensity and phase become quantum-correlated due to radiation pressure. These correlations form a valuable resource: the mirror may be viewed as an effective Kerr medium generating squeezed states of light, or the correlations may be used to erase backaction from an interferometric measurement of the mirror's position. To date, optomechanical quantum correlations have been observed in only a handful of cryogenic experiments, owing to the challenge of distilling them from thermomechanical noise. Accessing them at room temperature, however, would significantly extend their practical impact, with applications ranging from gravitational wave detection to chip-scale accelerometry. Here, we observe broadband quantum correlations developed in an optical field due to its interaction with a room-temperature nanomechanical oscillator, taking advantage of its high-cooperativity near-field coupling to an optical microcavity. The correlations manifest as a reduction in the fluctuations of a rotated quadrature of the field, in a frequency window spanning more than an octave below mechanical resonance. This is due to coherent cancellation of the two sources of quantum noise contaminating the measured quadrature—backaction and imprecision. Supplanting the backaction force with an off-resonant test force, we demonstrate the working principle behind a quantum-enhanced "variational" force measurement.

The quantum universe: philosophical foundations and oriental medicine.

PubMed

Kafatos, Menas C; Yang, Keun-Hang

2016-12-01

The existence of universal principles in both science and medicine implies that one can explore their common applicability. Here we explore what we have learned from quantum mechanics, phenomena such as entanglement and nonlocality, the role of participation of the observer, and how these may apply to oriental medicine. The universal principles of integrated polarity, recursion, and creative interactivity apply to all levels of existence and all human activities, including healing and medicine. This review examines the possibility that what we have learned from quantum mechanics may provide clues to better understand the operational principles of oriental medicine in an integrated way. Common to both is the assertion that Consciousness is at the foundation of the universe and the inner core of all human beings. This view goes beyond both science and medicine and has strong philosophical foundations in Western philosophy as well as monistic systems of the East.

CARBON-RICH MOLECULAR CHAINS IN PROTOPLANETARY AND PLANETARY ATMOSPHERES: QUANTUM MECHANISMS AND ELECTRON ATTACHMENT RATES FOR ANION FORMATION

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carelli, F.; Grassi, T.; Gianturco, F. A.

The elementary mechanisms through which molecular polyynes could form stable negative ions after interacting with free electrons in planetary atmospheres (e.g., Titan's) are analyzed using quantum scattering calculations and quantum structure methods. The case of radical species and of nonpolar partners are analyzed via specific examples for both the C{sub n}H and HC{sub n}H series, with n values from 4 to 12. We show that attachment processes to polar radicals are dominating the anionic production and that the mediating role of dipolar scattering states is crucial to their formation. The corresponding attachment rates are presented as calculated upper limits tomore » their likely values and are obtained down to the low temperatures of interest. The effects of the computed rates, when used in simple evolutionary models, are also investigated and presented in detail.« less

Computed potential energy surfaces for chemical reactions

NASA Technical Reports Server (NTRS)

Walch, Stephen P.

1994-01-01

Quantum mechanical methods have been used to compute potential energy surfaces for chemical reactions. The reactions studied were among those believed to be important to the NASP and HSR programs and included the recombination of two H atoms with several different third bodies; the reactions in the thermal Zeldovich mechanism; the reactions of H atom with O2, N2, and NO; reactions involved in the thermal De-NO(x) process; and the reaction of CH(squared Pi) with N2 (leading to 'prompt NO'). These potential energy surfaces have been used to compute reaction rate constants and rates of unimolecular decomposition. An additional application was the calculation of transport properties of gases using a semiclassical approximation (and in the case of interactions involving hydrogen inclusion of quantum mechanical effects).

Bidimensional nano-optomechanics and topological backaction in a non-conservative radiation force field.

PubMed

Gloppe, A; Verlot, P; Dupont-Ferrier, E; Siria, A; Poncharal, P; Bachelier, G; Vincent, P; Arcizet, O

2014-11-01

Optomechanics, which explores the fundamental coupling between light and mechanical motion, has made important advances in manipulating macroscopic mechanical oscillators down to the quantum level. However, dynamical effects related to the vectorial nature of the optomechanical interaction remain to be investigated. Here we study a nanowire with subwavelength dimensions coupled strongly to a tightly focused beam of light, enabling an ultrasensitive readout of the nanoresonator dynamics. We determine experimentally the vectorial structure of the optomechanical interaction and demonstrate that a bidimensional dynamical backaction governs the nanowire dynamics. Moreover, the spatial topology of the optomechanical interaction is responsible for novel canonical signatures of strong coupling between mechanical modes, which leads to a topological instability that underlies the non-conservative nature of the optomechanical interaction. These results have a universal character and illustrate the increased sensitivity of nanomechanical devices towards spatially varying interactions, opening fundamental perspectives in nanomechanics, optomechanics, ultrasensitive scanning force microscopy and nano-optics.

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

PubMed

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

2016-03-16

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

Electronic Two-Transition-Induced Enhancement of Emission Efficiency in Polymer Light-Emitting Diodes

PubMed Central

Chen, Ren-Ai; Wang, Cong; Li, Sheng; George, Thomas F.

2013-01-01

With the development of experimental techniques, effective injection and transportation of electrons is proven as a way to obtain polymer light-emitting diodes (PLEDs) with high quantum efficiency. This paper reveals a valid mechanism for the enhancement of quantum efficiency in PLEDs. When an external electric field is applied, the interaction between a negative polaron and triplet exciton leads to an electronic two-transition process, which induces the exciton to emit light and thus improve the emission efficiency of PLEDs. PMID:28809346

Electron acceleration in quantum plasma with spin-up and spin-down exchange interaction

NASA Astrophysics Data System (ADS)

Kumar, Punit; Singh, Shiv; Ahmad, Nafees

2018-05-01

Electron acceleration by ponderomotive force of an intense circularly polarized laser pulse in high density magnetized quantum plasma with two different spin states embedded in external static magnetic field. The basic mechanism involves electron acceleration by axial gradient in the ponderomotive potential of laser. The effects of Bohm potential, fermi pressure and intrinsic spin of electron have been taken into account. A simple solution for ponderomotive electron acceleration has been established and effect of spin polarization is analyzed.

Cotunneling Drag Effect in Coulomb-Coupled Quantum Dots.

PubMed

Keller, A J; Lim, J S; Sánchez, David; López, Rosa; Amasha, S; Katine, J A; Shtrikman, Hadas; Goldhaber-Gordon, D

2016-08-05

In Coulomb drag, a current flowing in one conductor can induce a voltage across an adjacent conductor via the Coulomb interaction. The mechanisms yielding drag effects are not always understood, even though drag effects are sufficiently general to be seen in many low-dimensional systems. In this Letter, we observe Coulomb drag in a Coulomb-coupled double quantum dot and, through both experimental and theoretical arguments, identify cotunneling as essential to obtaining a correct qualitative understanding of the drag behavior.

Measurement and quantum indeterminateness

NASA Astrophysics Data System (ADS)

Healey, Richard

1993-08-01

Albert and Loewer[1] have recently clarified their earlier objection to the interactive interpretation presented in Healey[2]. They now charge that this interpretation fails to solve a problem of which the measurement problem is but a special case. The general problem is to reconcile quantum mechanics with the prima facie determinateness of such dynamical properties as the positions of macroscopic objects. In response I defend both the preeminent significance of determinate measurement outcomes and the claim that the models of Healey[3] go a long way toward securing their determinateness.

Mechanism of nuclear spin initiated para-H2 to ortho-H2 conversion.

PubMed

Buntkowsky, G; Walaszek, B; Adamczyk, A; Xu, Y; Limbach, H-H; Chaudret, B

2006-04-28

In this paper a quantitative explanation for a diamagnetic ortho/para H2 conversion is given. The description is based on the quantum-mechanical density matrix formalism originally developed by Alexander and Binsch for studies of exchange processes in NMR spectra. Only the nuclear spin system is treated quantum-mechanically. Employing the model of a three spin system, the reactions of the hydrogen gas with the catalysts are treated as a phenomenological rate process, described by a rate constant. Numerical calculations reveal that for nearly all possible geometrical arrangements of the three spin system an efficient spin conversion is obtained. Only in the chemically improbable case of a linear group H-X-H no spin conversion is obtained. The efficiency of the spin conversion depends strongly on the lifetime of the H-X-H complex and on the presence of exchange interactions between the two hydrogens. Even moderate exchange couplings cause a quench of the spin conversion. Thus a sufficiently strong binding of the dihydrogen to the S spin is necessary to render the quenching by the exchange interaction ineffective.

Investigating and improving student understanding of the expectation values of observables in quantum mechanics

NASA Astrophysics Data System (ADS)

Marshman, Emily; Singh, Chandralekha

2017-07-01

The expectation value of an observable is an important concept in quantum mechanics since measurement outcomes are, in general, probabilistic and we only have information about the probability distribution of measurement outcomes in a given quantum state of a system. However, we find that upper-level undergraduate and PhD students in physics have both conceptual and procedural difficulties when determining the expectation value of a physical observable in a given quantum state in terms of the eigenstates and eigenvalues of the corresponding operator, especially when using Dirac notation. Here we first describe the difficulties that these students have with determining the expectation value of an observable in Dirac notation. We then discuss how the difficulties found via student responses to written surveys and individual interviews were used as a guide in the development of a quantum interactive learning tutorial (QuILT) to help students develop a good grasp of the expectation value. The QuILT strives to help students integrate conceptual understanding and procedural skills to develop a coherent understanding of the expectation value. We discuss the effectiveness of the QuILT in helping students learn this concept from in-class evaluations.

Quantum chemical study of a derivative of 3-substituted dithiocarbamic flavanone

NASA Astrophysics Data System (ADS)

Gosav, Steluta; Paduraru, Nicoleta; Maftei, Dan; Birsa, Mihail Lucian; Praisler, Mirela

2017-02-01

The aim of this work is to characterize a quite novel 3-dithiocarbamic flavonoid by vibrational spectroscopy in conjunction with Density Functional Theory (DFT) calculations. Quantum mechanics calculations of energies, geometries and vibrational wavenumbers in the ground state were carried out by using hybrid functional B3LYP with 6-311G(d,p) as basis set. The results indicate a remarkable agreement between the calculated molecular geometries, as well as vibrational frequencies, and the corresponding experimental data. In addition, a complete assignment of all the absorption bands present in the vibrational spectrum has been performed. In order to assess its chemical potential, quantum molecular descriptors characterizing the interactions between the 3-dithiocarbamic flavonoid and its biological receptors have been computed. The frontier molecular orbitals and the HOMO-LUMO energy gap have been used in order to explain the way in which the new molecule can interact with other species and to characterize its molecular chemical stability/reactivity. The molecular electrostatic potential (MEP) map, computed in order to identify the sites of the studied flavonoid that are most likely to interact with electrophilic and nucleophilic species, is discussed.

Multiconfiguration Molecular Mechanics Based on Combined Quantum Mechanical and Molecular Mechanical Calculations.

PubMed

Lin, Hai; Zhao, Yan; Tishchenko, Oksana; Truhlar, Donald G

2006-09-01

The multiconfiguration molecular mechanics (MCMM) method is a general algorithm for generating potential energy surfaces for chemical reactions by fitting high-level electronic structure data with the help of molecular mechanical (MM) potentials. It was previously developed as an extension of standard MM to reactive systems by inclusion of multidimensional resonance interactions between MM configurations corresponding to specific valence bonding patterns, with the resonance matrix element obtained from quantum mechanical (QM) electronic structure calculations. In particular, the resonance matrix element is obtained by multidimensional interpolation employing a finite number of geometries at which electronic-structure calculations of the energy, gradient, and Hessian are carried out. In this paper, we present a strategy for combining MCMM with hybrid quantum mechanical molecular mechanical (QM/MM) methods. In the new scheme, electronic-structure information for obtaining the resonance integral is obtained by means of hybrid QM/MM calculations instead of fully QM calculations. As such, the new strategy can be applied to the studies of very large reactive systems. The new MCMM scheme is tested for two hydrogen-transfer reactions. Very encouraging convergence is obtained for rate constants including tunneling, suggesting that the new MCMM method, called QM/MM-MCMM, is a very general, stable, and efficient procedure for generating potential energy surfaces for large reactive systems. The results are found to converge well with respect to the number of Hessians. The results are also compared to calculations in which the resonance integral data are obtained by pure QM, and this illustrates the sensitivity of reaction rate calculations to the treatment of the QM-MM border. For the smaller of the two systems, comparison is also made to direct dynamics calculations in which the potential energies are computed quantum mechanically on the fly.

Interaction of Water-Soluble CdTe Quantum Dots with Bovine Serum Albumin

PubMed Central

2011-01-01

Semiconductor nanoparticles (quantum dots) are promising fluorescent markers, but it is very little known about interaction of quantum dots with biological molecules. In this study, interaction of CdTe quantum dots coated with thioglycolic acid (TGA) with bovine serum albumin was investigated. Steady state spectroscopy, atomic force microscopy, electron microscopy and dynamic light scattering methods were used. It was explored how bovine serum albumin affects stability and spectral properties of quantum dots in aqueous media. CdTe–TGA quantum dots in aqueous solution appeared to be not stable and precipitated. Interaction with bovine serum albumin significantly enhanced stability and photoluminescence quantum yield of quantum dots and prevented quantum dots from aggregating. PMID:27502633

Evaluation of parameters for particles acceleration by the zero-point field of quantum electrodynamics

NASA Technical Reports Server (NTRS)

Rueda, A.

1985-01-01

That particles may be accelerated by vacuum effects in quantum field theory has been repeatedly proposed in the last few years. A natural upshot of this is a mechanism for cosmic rays (CR) primaries acceleration. A mechanism for acceleration by the zero-point field (ZPE) when the ZPE is taken in a realistic sense (in opposition to a virtual field) was considered. Originally the idea was developed within a semiclassical context. The classical Einstein-Hopf model (EHM) was used to show that free isolated electromagnrtically interacting particles performed a random walk in phase space and more importantly in momentum space when submitted to the perennial action of the so called classical electromagnrtic ZPE.

Quantum Optics in Phase Space

NASA Astrophysics Data System (ADS)

Schleich, Wolfgang P.

2001-04-01

Quantum Optics in Phase Space provides a concise introduction to the rapidly moving field of quantum optics from the point of view of phase space. Modern in style and didactically skillful, Quantum Optics in Phase Space prepares students for their own research by presenting detailed derivations, many illustrations and a large set of workable problems at the end of each chapter. Often, the theoretical treatments are accompanied by the corresponding experiments. An exhaustive list of references provides a guide to the literature. Quantum Optics in Phase Space also serves advanced researchers as a comprehensive reference book. Starting with an extensive review of the experiments that define quantum optics and a brief summary of the foundations of quantum mechanics the author Wolfgang P. Schleich illustrates the properties of quantum states with the help of the Wigner phase space distribution function. His description of waves ala WKB connects semi-classical phase space with the Berry phase. These semi-classical techniques provide deeper insight into the timely topics of wave packet dynamics, fractional revivals and the Talbot effect. Whereas the first half of the book deals with mechanical oscillators such as ions in a trap or atoms in a standing wave the second half addresses problems where the quantization of the radiation field is of importance. Such topics extensively discussed include optical interferometry, the atom-field interaction, quantum state preparation and measurement, entanglement, decoherence, the one-atom maser and atom optics in quantized light fields. Quantum Optics in Phase Space presents the subject of quantum optics as transparently as possible. Giving wide-ranging references, it enables students to study and solve problems with modern scientific literature. The result is a remarkably concise yet comprehensive and accessible text- and reference book - an inspiring source of information and insight for students, teachers and researchers alike.

Photonic Aharonov–Bohm effect in photon–phonon interactions

PubMed Central

Li, Enbang; Eggleton, Benjamin J.; Fang, Kejie; Fan, Shanhui

2014-01-01

The Aharonov–Bohm effect is one of the most intriguing phenomena in both classical and quantum physics, and associates with a number of important and fundamental issues in quantum mechanics. The Aharonov–Bohm effects of charged particles have been experimentally demonstrated and found applications in various fields. Recently, attention has also focused on the Aharonov–Bohm effect for neutral particles, such as photons. Here we propose to utilize the photon–phonon interactions to demonstrate that photonic Aharonov–Bohm effects do exist for photons. By introducing nonreciprocal phases for photons, we observe experimentally a gauge potential for photons in the visible range based on the photon–phonon interactions in acousto-optic crystals, and demonstrate the photonic Aharonov–Bohm effect. The results presented here point to new possibilities to control and manipulate photons by designing an effective gauge potential. PMID:24476790

Nucleic acid reactivity: challenges for next-generation semiempirical quantum models.

PubMed

Huang, Ming; Giese, Timothy J; York, Darrin M

2015-07-05

Semiempirical quantum models are routinely used to study mechanisms of RNA catalysis and phosphoryl transfer reactions using combined quantum mechanical (QM)/molecular mechanical methods. Herein, we provide a broad assessment of the performance of existing semiempirical quantum models to describe nucleic acid structure and reactivity to quantify their limitations and guide the development of next-generation quantum models with improved accuracy. Neglect of diatomic differential overlap and self-consistent density-functional tight-binding semiempirical models are evaluated against high-level QM benchmark calculations for seven biologically important datasets. The datasets include: proton affinities, polarizabilities, nucleobase dimer interactions, dimethyl phosphate anion, nucleoside sugar and glycosidic torsion conformations, and RNA phosphoryl transfer model reactions. As an additional baseline, comparisons are made with several commonly used density-functional models, including M062X and B3LYP (in some cases with dispersion corrections). The results show that, among the semiempirical models examined, the AM1/d-PhoT model is the most robust at predicting proton affinities. AM1/d-PhoT and DFTB3-3ob/OPhyd reproduce the MP2 potential energy surfaces of 6 associative RNA phosphoryl transfer model reactions reasonably well. Further, a recently developed linear-scaling "modified divide-and-conquer" model exhibits the most accurate results for binding energies of both hydrogen bonded and stacked nucleobase dimers. The semiempirical models considered here are shown to underestimate the isotropic polarizabilities of neutral molecules by approximately 30%. The semiempirical models also fail to adequately describe torsion profiles for the dimethyl phosphate anion, the nucleoside sugar ring puckers, and the rotations about the nucleoside glycosidic bond. The modeling of pentavalent phosphorus, particularly with thio substitutions often used experimentally as mechanistic probes, was problematic for all of the models considered. Analysis of the strengths and weakness of the models suggests that the creation of robust next-generation models should emphasize the improvement of relative conformational energies and barriers, and nonbonded interactions. © 2015 Wiley Periodicals, Inc.

Computational quantum-classical boundary of noisy commuting quantum circuits

PubMed Central

Fujii, Keisuke; Tamate, Shuhei

2016-01-01

It is often said that the transition from quantum to classical worlds is caused by decoherence originated from an interaction between a system of interest and its surrounding environment. Here we establish a computational quantum-classical boundary from the viewpoint of classical simulatability of a quantum system under decoherence. Specifically, we consider commuting quantum circuits being subject to decoherence. Or equivalently, we can regard them as measurement-based quantum computation on decohered weighted graph states. To show intractability of classical simulation in the quantum side, we utilize the postselection argument and crucially strengthen it by taking noise effect into account. Classical simulatability in the classical side is also shown constructively by using both separable criteria in a projected-entangled-pair-state picture and the Gottesman-Knill theorem for mixed state Clifford circuits. We found that when each qubit is subject to a single-qubit complete-positive-trace-preserving noise, the computational quantum-classical boundary is sharply given by the noise rate required for the distillability of a magic state. The obtained quantum-classical boundary of noisy quantum dynamics reveals a complexity landscape of controlled quantum systems. This paves a way to an experimentally feasible verification of quantum mechanics in a high complexity limit beyond classically simulatable region. PMID:27189039

Computational quantum-classical boundary of noisy commuting quantum circuits.

PubMed

Fujii, Keisuke; Tamate, Shuhei

2016-05-18

It is often said that the transition from quantum to classical worlds is caused by decoherence originated from an interaction between a system of interest and its surrounding environment. Here we establish a computational quantum-classical boundary from the viewpoint of classical simulatability of a quantum system under decoherence. Specifically, we consider commuting quantum circuits being subject to decoherence. Or equivalently, we can regard them as measurement-based quantum computation on decohered weighted graph states. To show intractability of classical simulation in the quantum side, we utilize the postselection argument and crucially strengthen it by taking noise effect into account. Classical simulatability in the classical side is also shown constructively by using both separable criteria in a projected-entangled-pair-state picture and the Gottesman-Knill theorem for mixed state Clifford circuits. We found that when each qubit is subject to a single-qubit complete-positive-trace-preserving noise, the computational quantum-classical boundary is sharply given by the noise rate required for the distillability of a magic state. The obtained quantum-classical boundary of noisy quantum dynamics reveals a complexity landscape of controlled quantum systems. This paves a way to an experimentally feasible verification of quantum mechanics in a high complexity limit beyond classically simulatable region.

Computational quantum-classical boundary of noisy commuting quantum circuits

NASA Astrophysics Data System (ADS)

Fujii, Keisuke; Tamate, Shuhei

2016-05-01

It is often said that the transition from quantum to classical worlds is caused by decoherence originated from an interaction between a system of interest and its surrounding environment. Here we establish a computational quantum-classical boundary from the viewpoint of classical simulatability of a quantum system under decoherence. Specifically, we consider commuting quantum circuits being subject to decoherence. Or equivalently, we can regard them as measurement-based quantum computation on decohered weighted graph states. To show intractability of classical simulation in the quantum side, we utilize the postselection argument and crucially strengthen it by taking noise effect into account. Classical simulatability in the classical side is also shown constructively by using both separable criteria in a projected-entangled-pair-state picture and the Gottesman-Knill theorem for mixed state Clifford circuits. We found that when each qubit is subject to a single-qubit complete-positive-trace-preserving noise, the computational quantum-classical boundary is sharply given by the noise rate required for the distillability of a magic state. The obtained quantum-classical boundary of noisy quantum dynamics reveals a complexity landscape of controlled quantum systems. This paves a way to an experimentally feasible verification of quantum mechanics in a high complexity limit beyond classically simulatable region.

Quantum statistical mechanics of dense partially ionized hydrogen.

NASA Technical Reports Server (NTRS)

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

1972-01-01

The theory of dense hydrogenic plasmas beginning with the two component quantum grand partition function is reviewed. It is shown that ionization equilibrium and molecular dissociation equilibrium can be treated in the same manner with proper consideration of all two-body states. A quantum perturbation expansion is used to give an accurate calculation of the equation of state of the gas for any degree of dissociation and ionization. In this theory, the effective interaction between any two charges is the dynamic screened potential obtained from the plasma dielectric function. We make the static approximation; and we carry out detailed numerical calculations with the bound and scattering states of the Debye potential, using the Beth-Uhlenbeck form of the quantum second virial coefficient. We compare our results with calculations from the Saha equation.

Coulomb Mediated Hybridization of Excitons in Coupled Quantum Dots.

PubMed

Ardelt, P-L; Gawarecki, K; Müller, K; Waeber, A M; Bechtold, A; Oberhofer, K; Daniels, J M; Klotz, F; Bichler, M; Kuhn, T; Krenner, H J; Machnikowski, P; Finley, J J

2016-02-19

We report Coulomb mediated hybridization of excitonic states in optically active InGaAs quantum dot molecules. By probing the optical response of an individual quantum dot molecule as a function of the static electric field applied along the molecular axis, we observe unexpected avoided level crossings that do not arise from the dominant single-particle tunnel coupling. We identify a new few-particle coupling mechanism stemming from Coulomb interactions between different neutral exciton states. Such Coulomb resonances hybridize the exciton wave function over four different electron and hole single-particle orbitals. Comparisons of experimental observations with microscopic eight-band k·p calculations taking into account a realistic quantum dot geometry show good agreement and reveal that the Coulomb resonances arise from broken symmetry in the artificial semiconductor molecule.

Quantum dynamics modeled by interacting trajectories

NASA Astrophysics Data System (ADS)

Cruz-Rodríguez, L.; Uranga-Piña, L.; Martínez-Mesa, A.; Meier, C.

2018-03-01

We present quantum dynamical simulations based on the propagation of interacting trajectories where the effect of the quantum potential is mimicked by effective pseudo-particle interactions. The method is applied to several quantum systems, both for bound and scattering problems. For the bound systems, the quantum ground state density and zero point energy are shown to be perfectly obtained by the interacting trajectories. In the case of time-dependent quantum scattering, the Eckart barrier and uphill ramp are considered, with transmission coefficients in very good agreement with standard quantum calculations. Finally, we show that via wave function synthesis along the trajectories, correlation functions and energy spectra can be obtained based on the dynamics of interacting trajectories.

A novel framework of classical and quantum prisoner's dilemma games on coupled networks.

PubMed

Deng, Xinyang; Zhang, Qi; Deng, Yong; Wang, Zhen

2016-03-15

Evolutionary games on multilayer networks are attracting growing interest. While among previous studies, the role of quantum games in such a infrastructure is still virgin and may become a fascinating issue across a myriad of research realms. To mimick two kinds of different interactive environments and mechanisms, in this paper a new framework of classical and quantum prisoner's dilemma games on two-layer coupled networks is considered. Within the proposed model, the impact of coupling factor of networks and entanglement degree in quantum games on the evolutionary process has been studied. Simulation results show that the entanglement has no impact on the evolution of the classical prisoner's dilemma, while the rise of the coupling factor obviously impedes cooperation in this game, and the evolution of quantum prisoner's dilemma is greatly impacted by the combined effect of entanglement and coupling.

A novel framework of classical and quantum prisoner’s dilemma games on coupled networks

PubMed Central

Deng, Xinyang; Zhang, Qi; Deng, Yong; Wang, Zhen

2016-01-01

Evolutionary games on multilayer networks are attracting growing interest. While among previous studies, the role of quantum games in such a infrastructure is still virgin and may become a fascinating issue across a myriad of research realms. To mimick two kinds of different interactive environments and mechanisms, in this paper a new framework of classical and quantum prisoner’s dilemma games on two-layer coupled networks is considered. Within the proposed model, the impact of coupling factor of networks and entanglement degree in quantum games on the evolutionary process has been studied. Simulation results show that the entanglement has no impact on the evolution of the classical prisoner’s dilemma, while the rise of the coupling factor obviously impedes cooperation in this game, and the evolution of quantum prisoner’s dilemma is greatly impacted by the combined effect of entanglement and coupling. PMID:26975447

Space, Elastic And Impeding: Two Qualities Of Space Define Energy Which Defines Elementary Particles and Their Interactions

NASA Astrophysics Data System (ADS)

Salvatore, Gerard Micheal

The conceptual foundations for a deterministic quantum mechanics are presented with the Socratic method. The theory is attacked and weaknesses elucidated. These are compared against those of convention. Directions for future research are proposed.

Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement Using Quantum Mechanical Base Stacking and Conformational Energetics.

PubMed

Lemkul, Justin A; MacKerell, Alexander D

2017-05-09

Empirical force fields seek to relate the configuration of a set of atoms to its energy, thus yielding the forces governing its dynamics, using classical physics rather than more expensive quantum mechanical calculations that are computationally intractable for large systems. Most force fields used to simulate biomolecular systems use fixed atomic partial charges, neglecting the influence of electronic polarization, instead making use of a mean-field approximation that may not be transferable across environments. Recent hardware and software developments make polarizable simulations feasible, and to this end, polarizable force fields represent the next generation of molecular dynamics simulation technology. In this work, we describe the refinement of a polarizable force field for DNA based on the classical Drude oscillator model by targeting quantum mechanical interaction energies and conformational energy profiles of model compounds necessary to build a complete DNA force field. The parametrization strategy employed in the present work seeks to correct weak base stacking in A- and B-DNA and the unwinding of Z-DNA observed in the previous version of the force field, called Drude-2013. Refinement of base nonbonded terms and reparametrization of dihedral terms in the glycosidic linkage, deoxyribofuranose rings, and important backbone torsions resulted in improved agreement with quantum mechanical potential energy surfaces. Notably, we expand on previous efforts by explicitly including Z-DNA conformational energetics in the refinement.

Quantum coherence and entanglement in the avian compass.

PubMed

Pauls, James A; Zhang, Yiteng; Berman, Gennady P; Kais, Sabre

2013-06-01

The radical-pair mechanism is one of two distinct mechanisms used to explain the navigation of birds in geomagnetic fields, however little research has been done to explore the role of quantum entanglement in this mechanism. In this paper we study the lifetime of radical-pair entanglement corresponding to the magnitude and direction of magnetic fields to show that the entanglement lasts long enough in birds to be used for navigation. We also find that the birds appear to not be able to orient themselves directly based on radical-pair entanglement due to a lack of orientation sensitivity of the entanglement in the geomagnetic field. To explore the entanglement mechanism further, we propose a model in which the hyperfine interactions are replaced by local magnetic fields of similar strength. The entanglement of the radical pair in this model lasts longer and displays an angular sensitivity in weak magnetic fields, both of which are not present in previous models.

Role of electron transfer in Ce{sup 3+} sensitized Yb{sup 3+} luminescence in borate glass

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sontakke, Atul D., E-mail: sontakke.atul.55a@st.kyoto-u.ac.jp; Katayama, Yumiko; Zhuang, Yixi

2015-01-07

In a Ce{sup 3+}-Yb{sup 3+} system, two mechanisms are proposed so far namely, the quantum cutting mechanism and the electron transfer mechanism explaining Yb{sup 3+} infrared luminescence under Ce{sup 3+} excitation. Among them, the quantum cutting mechanism, where one Ce{sup 3+} photon (ultraviolet/blue) gives rise to two Yb{sup 3+} photons (near infrared) is widely sought for because of its huge potential in enhancing the solar cell efficiency. In present study on Ce{sup 3+}-Yb{sup 3+} codoped borate glasses, Ce{sup 3+} sensitized Yb{sup 3+} luminescence at ∼1 μm have been observed on Ce{sup 3+} 5d state excitation. However, the intensity of sensitized Yb{supmore » 3+} luminescence is found to be very weak compared to the strong quenching occurred in Ce{sup 3+} luminescence in Yb{sup 3+} codoped glasses. Moreover, the absolute luminescence quantum yield also showed a decreasing trend with Yb{sup 3+} codoping in the glasses. The overall behavior of the luminescence properties and the quantum yield is strongly contradicting with the quantum cutting phenomenon. The results are attributed to the energetically favorable electron transfer interactions followed by Ce{sup 3+}-Yb{sup 3+} ⇌ Ce{sup 4+}-Yb{sup 2+} inter-valence charge transfer and successfully explained using the absolute electron binding energies of dopant ions in the studied borate glass. Finally, an attempt has been presented to generalize the electron transfer mechanism among opposite oxidation/reduction property dopant ions using the vacuum referred electron binding energy (VRBE) scheme for lanthanide series.« less

Analysis of ice-binding sites in fish type II antifreeze protein by quantum mechanics.

PubMed

Cheng, Yuhua; Yang, Zuoyin; Tan, Hongwei; Liu, Ruozhuang; Chen, Guangju; Jia, Zongchao

2002-10-01

Many organisms living in cold environments can survive subzero temperatures by producing antifreeze proteins (AFPs) or antifreeze glycoproteins. In this paper we investigate the ice-binding surface of type II AFP by quantum mechanical methods, which, to the best of our knowledge, represents the first time that molecular orbital computational approaches have been applied to AFPs. Molecular mechanical approaches, including molecular docking, energy minimization, and molecular dynamics simulation, were used to obtain optimal systems for subsequent quantum mechanical analysis. We selected 17 surface patches covering the entire surface of the type II AFP and evaluated the interaction energy between each of these patches and two different ice planes using semi-empirical quantum mechanical methods. We have demonstrated the weak orbital overlay phenomenon and the change of bond orders in ice. These results consistently indicate that a surface patch containing 19 residues (K37, L38, Y20, E22, Y21, I19, L57, T56, F53, M127, T128, F129, R17, C7, N6, P5, G10, Q1, and W11) is the most favorable ice-binding site for both a regular ice plane and an ice plane where water O atoms are randomly positioned. Furthermore, for the first time the computation results provide new insights into the weakening of the ice lattice upon AFP binding, which may well be a primary factor leading to AFP-induced ice growth inhibition.

Analysis of ice-binding sites in fish type II antifreeze protein by quantum mechanics.

PubMed Central

Cheng, Yuhua; Yang, Zuoyin; Tan, Hongwei; Liu, Ruozhuang; Chen, Guangju; Jia, Zongchao

2002-01-01

Many organisms living in cold environments can survive subzero temperatures by producing antifreeze proteins (AFPs) or antifreeze glycoproteins. In this paper we investigate the ice-binding surface of type II AFP by quantum mechanical methods, which, to the best of our knowledge, represents the first time that molecular orbital computational approaches have been applied to AFPs. Molecular mechanical approaches, including molecular docking, energy minimization, and molecular dynamics simulation, were used to obtain optimal systems for subsequent quantum mechanical analysis. We selected 17 surface patches covering the entire surface of the type II AFP and evaluated the interaction energy between each of these patches and two different ice planes using semi-empirical quantum mechanical methods. We have demonstrated the weak orbital overlay phenomenon and the change of bond orders in ice. These results consistently indicate that a surface patch containing 19 residues (K37, L38, Y20, E22, Y21, I19, L57, T56, F53, M127, T128, F129, R17, C7, N6, P5, G10, Q1, and W11) is the most favorable ice-binding site for both a regular ice plane and an ice plane where water O atoms are randomly positioned. Furthermore, for the first time the computation results provide new insights into the weakening of the ice lattice upon AFP binding, which may well be a primary factor leading to AFP-induced ice growth inhibition. PMID:12324437

Quantum and quasi-classical collisional dynamics of O{sub 2}–Ar at high temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ulusoy, Inga S.; Center for Computational and Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400; Andrienko, Daniil A.

A hypersonic vehicle traveling at a high speed disrupts the distribution of internal states in the ambient flow and introduces a nonequilibrium distribution in the post-shock conditions. We investigate the vibrational relaxation in diatom-atom collisions in the range of temperatures between 1000 and 10 000 K by comparing results of extensive fully quantum-mechanical and quasi-classical simulations with available experimental data. The present paper simulates the interaction of molecular oxygen with argon as the first step in developing the aerothermodynamics models based on first principles. We devise a routine to standardize such calculations also for other scattering systems. Our results demonstrate verymore » good agreement of vibrational relaxation time, derived from quantum-mechanical calculations with the experimental measurements conducted in shock tube facilities. At the same time, the quasi-classical simulations fail to accurately predict rates of vibrationally inelastic transitions at temperatures lower than 3000 K. This observation and the computational cost of adopted methods suggest that the next generation of high fidelity thermochemical models should be a combination of quantum and quasi-classical approaches.« less

Unveiling the composite structures of emissive consolidated p-i-n junction nanocells for white light emission.

PubMed

Lee, Kyu Seung; Shim, Jaeho; Lee, Hyunbok; Yim, Sang-Youp; Angadi, Basavaraj; Lim, Byungkwon; Son, Dong Ick

2018-06-08

Hybrid organic-Red-Green-Blue (RGB) color quantum dots were incorporated into consolidated p(polymer)-i(RGB quantum dots)-n(small molecules) junction structures to fabricate a single active layer for a light emitting diode device for white electroluminescence. The semiconductor RGB quantum dots, as an intrinsic material, were electrostatically bonded between functional groups of the p-type polymer organic material core surface and the n-type small molecular organic material shell surface. The ZnCdSe/ZnS and CdSe/ZnS quantum dots distributed uniformly and isotropically surrounding the polymer core which in turn was surrounded by small molecular organic materials. In the present study, we have identified the mechanisms of chemical synthesis and interactions of the p-i-n junction nanocell structure through modeling studies by DFT calculations. We have also investigated optical, structural and electrical properties along with the carrier transport mechanism of the light emitting diodes which have a single active layer of consolidated p-i-n junction nanocells for white electroluminescence.

Quantum and quasi-classical collisional dynamics of O2-Ar at high temperatures

NASA Astrophysics Data System (ADS)

Ulusoy, Inga S.; Andrienko, Daniil A.; Boyd, Iain D.; Hernandez, Rigoberto

2016-06-01

A hypersonic vehicle traveling at a high speed disrupts the distribution of internal states in the ambient flow and introduces a nonequilibrium distribution in the post-shock conditions. We investigate the vibrational relaxation in diatom-atom collisions in the range of temperatures between 1000 and 10 000 K by comparing results of extensive fully quantum-mechanical and quasi-classical simulations with available experimental data. The present paper simulates the interaction of molecular oxygen with argon as the first step in developing the aerothermodynamics models based on first principles. We devise a routine to standardize such calculations also for other scattering systems. Our results demonstrate very good agreement of vibrational relaxation time, derived from quantum-mechanical calculations with the experimental measurements conducted in shock tube facilities. At the same time, the quasi-classical simulations fail to accurately predict rates of vibrationally inelastic transitions at temperatures lower than 3000 K. This observation and the computational cost of adopted methods suggest that the next generation of high fidelity thermochemical models should be a combination of quantum and quasi-classical approaches.

Quantum mechanical systems interacting with different polarizations of gravitational waves in noncommutative phase space

NASA Astrophysics Data System (ADS)

Saha, Anirban; Gangopadhyay, Sunandan; Saha, Swarup

2018-02-01

Owing to the extreme smallness of any noncommutative scale that may exist in nature, both in the spatial and momentum sector of the quantum phase space, a credible possibility of their detection lies in the gravitational wave (GW) detection scenario, where one effectively probes the relative length-scale variations ˜O [10-20-10-23] . With this motivation, we have theoretically constructed how a free particle and a harmonic oscillator will respond to linearly and circularly polarized gravitational waves if their quantum mechanical phase space has a noncommutative structure. We critically analyze the formal solutions which show resonance behavior in the responses of both free particle and HO systems to GW with both kind of polarizations. We discuss the possible implications of these solutions in detecting noncommutativity in a GW detection experiment. We use the currently available upper-bound estimates on various noncommutative parameters to anticipate the relative importance of various terms in the solutions. We also argue how the quantum harmonic oscillator system we considered here can be very relevant in the context of the resonant bar detectors of GW which are already operational.

Origins of the different metal preferences of Escherichia coli peptide deformylase and Bacillus thermoproteolyticus thermolysin: a comparative quantum mechanical/molecular mechanical study.

PubMed

Dong, Minghui; Liu, Haiyan

2008-08-21

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

The in Silico Insight into Carbon Nanotube and Nucleic Acid Bases Interaction.

PubMed

Karimi, Ali Asghar; Ghalandari, Behafarid; Tabatabaie, Seyed Saleh; Farhadi, Mohammad

2016-05-01

To explore practical applications of carbon nanotubes (CNTs) in biomedical fields the properties of their interaction with biomolecules must be revealed. Recent years, the interaction of CNTs with biomolecules is a subject of research interest for practical applications so that previous research explored that CNTs have complementary structure properties with single strand DNA (ssDNA). Hence, the quantum mechanics (QM) method based on ab initio was used for this purpose. Therefore values of binding energy, charge distribution, electronic energy and other physical properties of interaction were studied for interaction of nucleic acid bases and SCNT. In this study, the interaction between nucleic acid bases and a (4, 4) single-walled carbon nanotube (SCNT) were investigated through calculations within quantum mechanics (QM) method at theoretical level of Hartree-Fock (HF) method using 6-31G basis set. Hence, the physical properties such as electronic energy, total dipole moment, charge distributions and binding energy of nucleic acid bases interaction with SCNT were investigated based on HF method. It has been found that the guanine base adsorption is bound stronger to the outer surface of nanotube in comparison to the other bases, consistent with the recent theoretical studies. In the other words, the results explored that guanine interaction with SCNT has optimum level of electronic energy so that their interaction is stable. Also, the calculations illustrated that SCNT interact to nucleic acid bases by noncovalent interaction because of charge distribution an electrostatic area is created in place of interaction. Consequently, small diameter SCNT interaction with nucleic acid bases is noncovalent. Also, the results revealed that small diameter SCNT interaction especially SCNT (4, 4) with nucleic acid bases can be useful in practical application area of biomedical fields such detection and drug delivery.

Quantum Many-Body Dynamics with Driven Bose Condensates: Kibble-Zurek Mechanism and Bose Fireworks

NASA Astrophysics Data System (ADS)

Clark, Logan William

In recent years there has been an explosion of interest in the field of quantum many-body physics. Understanding the complex and often unintuitive behavior of systems containing interacting quantum constituents is not only fascinating but also crucial for developing the next generation of quantum technology, including better materials, sensors, and computers. Yet understanding such systems remains a challenge, particularly when considering the dynamics which occur when they are excited far from equilibrium. Ultracold atomic gases provide an ideal system with which to study dynamics by enabling clean, well-controlled experiments at length- and time-scales which allow us to observe the dynamics directly. This thesis describes experiments on the many-body dynamics of ultracold, bosonic cesium atoms. Our apparatus epitomizes the versatility of ultracold atoms by providing extensive control over the quantum gas. In particular, we will discuss our use of a digital micromirror device to project arbitrary, dynamic external potentials onto the gas; our development of a powerful new scheme for optically controlling Feshbach resonances to enable spatiotemporal control of the interactions between atoms; and our use of near-resonant shaking lattices to modify the kinetic energy of atoms. Taking advantage of this flexible apparatus, we have been able to test a longstanding conjecture based on the Kibble-Zurek mechanism, which says that the dynamics of a system crossing a quantum phase transition should obey a universal scaling symmetry of space and time. After accounting for this scaling symmetry, critical dynamics would be essentially independent of the rate at which a system crossed a phase transition. We tested the universal scaling of critical dynamics by using near-resonant shaking to drive Bose-Einstein condensates across an effectively ferromagnetic quantum phase transition. After crossing the phase transition, condensates divide themselves spatially into domains with finite quasimomentum. We measured the growth of these domains over time and the correlation functions describing their spatial distribution by directly reconstructing the quasimomentum distribution. We observed the expected scaling laws across more than an order of magnitude in the crossing rate, aside from which the observed critical dynamics were indeed independent of the crossing rate. These experiments provide strong support for the universal scaling symmetry of space and time and the extension of the Kibble-Zurek mechanism to quantum phase transitions. We also present the first observation of Bose Fireworks: the sudden emission of many bright, narrow jets of atoms from condensates with oscillating interaction strength. Even though the underlying inelastic s-wave collisions induced by oscillating interactions are isotropic, the collective nature of collisions in the condensate causes the outgoing bosonic atoms to bunch into narrow jets in the horizontal plane. This bunching results from runaway stimulated collisions, which we find can only occur above a threshold oscillation amplitude. The observed atom number in the jets suggests that they are seeded by quantum fluctuations. Moreover, in azimuthal correlation functions we observe forward correlations consistent with theory, which saturate the limit from the uncertainty principle. We also observe partial correlation between counterpropagating jets. Bose Fireworks provide a well-controlled platform for understanding the diverse class of systems in which a coherent source rapidly emits pairs of counterpropagating bosons.

Quantum heat engine with coupled superconducting resonators

NASA Astrophysics Data System (ADS)

Hardal, Ali Ü. C.; Aslan, Nur; Wilson, C. M.; Müstecaplıoǧlu, Özgür E.

2017-12-01

We propose a quantum heat engine composed of two superconducting transmission line resonators interacting with each other via an optomechanical-like coupling. One resonator is periodically excited by a thermal pump. The incoherently driven resonator induces coherent oscillations in the other one due to the coupling. A limit cycle, indicating finite power output, emerges in the thermodynamical phase space. The system implements an all-electrical analog of a photonic piston. Instead of mechanical motion, the power output is obtained as a coherent electrical charging in our case. We explore the differences between the quantum and classical descriptions of our system by solving the quantum master equation and classical Langevin equations. Specifically, we calculate the mean number of excitations, second-order coherence, as well as the entropy, temperature, power, and mean energy to reveal the signatures of quantum behavior in the statistical and thermodynamic properties of the system. We find evidence of a quantum enhancement in the power output of the engine at low temperatures.

Quantum heat engine with coupled superconducting resonators.

PubMed

Hardal, Ali Ü C; Aslan, Nur; Wilson, C M; Müstecaplıoğlu, Özgür E

2017-12-01

We propose a quantum heat engine composed of two superconducting transmission line resonators interacting with each other via an optomechanical-like coupling. One resonator is periodically excited by a thermal pump. The incoherently driven resonator induces coherent oscillations in the other one due to the coupling. A limit cycle, indicating finite power output, emerges in the thermodynamical phase space. The system implements an all-electrical analog of a photonic piston. Instead of mechanical motion, the power output is obtained as a coherent electrical charging in our case. We explore the differences between the quantum and classical descriptions of our system by solving the quantum master equation and classical Langevin equations. Specifically, we calculate the mean number of excitations, second-order coherence, as well as the entropy, temperature, power, and mean energy to reveal the signatures of quantum behavior in the statistical and thermodynamic properties of the system. We find evidence of a quantum enhancement in the power output of the engine at low temperatures.

Quantum gravity in the Southern Cone Conference. Proceedings. Conference, Bariloche (Argentina), 7 - 10 Jan 1998.

NASA Astrophysics Data System (ADS)

1999-04-01

The following topics are discussed: Black hole formation by canonical dynamics of gravitating shells; canonical quantum gravity; Vassiliev invariants; midisuperspace models; quantum spacetime; large-N limit of superconformal field theories and supergravity; world-volume fields and background coupling of branes; gauge enhancement and chirality changes in nonperturbative orbifold models; chiral p-forms; formally renormalizable gravitationally self-interacting string models; gauge supergravities for all odd dimensions; black hole radiation and S-matrix; primordial black holes; fluctuations in a thermal field and dissipation of a black hole spacetime in far-field limit; adiabatic interpretation of particle creation in a de Sitter universe; nonequilibrium dynamics of quantum fields in inflationary cosmology; magnetic fields in the early Universe; classical regime of a quantum universe obtained through a functional method; decoherence and correlations in semiclassical cosmology; fluid of primordial fluctuations; causal statistical mechanics calculation of initial cosmic entropy and quantum gravity prospects and black hole-D-brane correspondence.

Path-integral simulation of solids.

PubMed

Herrero, C P; Ramírez, R

2014-06-11

The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practical techniques for the simulation of solids. Monte Carlo and molecular dynamics methods for distinguishable quantum particles are presented, with particular attention to the isothermal-isobaric ensemble. Applications of these computational techniques to different types of solids are reviewed, including noble-gas solids (helium and heavier elements), group-IV materials (diamond and elemental semiconductors), and molecular solids (with emphasis on hydrogen and ice). Structural, vibrational, and thermodynamic properties of these materials are discussed. Applications also include point defects in solids (structure and diffusion), as well as nuclear quantum effects in solid surfaces and adsorbates. Different phenomena are discussed, as solid-to-solid and orientational phase transitions, rates of quantum processes, classical-to-quantum crossover, and various finite-temperature anharmonic effects (thermal expansion, isotopic effects, electron-phonon interactions). Nuclear quantum effects are most remarkable in the presence of light atoms, so that especial emphasis is laid on solids containing hydrogen as a constituent element or as an impurity.

Fractional quantum mechanics on networks: Long-range dynamics and quantum transport

NASA Astrophysics Data System (ADS)

Riascos, A. P.; Mateos, José L.

2015-11-01

In this paper we study the quantum transport on networks with a temporal evolution governed by the fractional Schrödinger equation. We generalize the dynamics based on continuous-time quantum walks, with transitions to nearest neighbors on the network, to the fractional case that allows long-range displacements. By using the fractional Laplacian matrix of a network, we establish a formalism that combines a long-range dynamics with the quantum superposition of states; this general approach applies to any type of connected undirected networks, including regular, random, and complex networks, and can be implemented from the spectral properties of the Laplacian matrix. We study the fractional dynamics and its capacity to explore the network by means of the transition probability, the average probability of return, and global quantities that characterize the efficiency of this quantum process. As a particular case, we explore analytically these quantities for circulant networks such as rings, interacting cycles, and complete graphs.

Quantum annealing versus classical machine learning applied to a simplified computational biology problem

NASA Astrophysics Data System (ADS)

Li, Richard Y.; Di Felice, Rosa; Rohs, Remo; Lidar, Daniel A.

2018-03-01

Transcription factors regulate gene expression, but how these proteins recognize and specifically bind to their DNA targets is still debated. Machine learning models are effective means to reveal interaction mechanisms. Here we studied the ability of a quantum machine learning approach to classify and rank binding affinities. Using simplified data sets of a small number of DNA sequences derived from actual binding affinity experiments, we trained a commercially available quantum annealer to classify and rank transcription factor binding. The results were compared to state-of-the-art classical approaches for the same simplified data sets, including simulated annealing, simulated quantum annealing, multiple linear regression, LASSO, and extreme gradient boosting. Despite technological limitations, we find a slight advantage in classification performance and nearly equal ranking performance using the quantum annealer for these fairly small training data sets. Thus, we propose that quantum annealing might be an effective method to implement machine learning for certain computational biology problems.

Synthetic electromagnetic knot in a three-dimensional skyrmion

PubMed Central

Lee, Wonjae; Gheorghe, Andrei H.; Tiurev, Konstantin; Ollikainen, Tuomas; Möttönen, Mikko; Hall, David S.

2018-01-01

Classical electromagnetism and quantum mechanics are both central to the modern understanding of the physical world and its ongoing technological development. Quantum simulations of electromagnetic forces have the potential to provide information about materials and systems that do not have conveniently solvable theoretical descriptions, such as those related to quantum Hall physics, or that have not been physically observed, such as magnetic monopoles. However, quantum simulations that simultaneously implement all of the principal features of classical electromagnetism have thus far proved elusive. We experimentally realize a simulation in which a charged quantum particle interacts with the knotted electromagnetic fields peculiar to a topological model of ball lightning. These phenomena are induced by precise spatiotemporal control of the spin field of an atomic Bose-Einstein condensate, simultaneously creating a Shankar skyrmion—a topological excitation that was theoretically predicted four decades ago but never before observed experimentally. Our results reveal the versatile capabilities of synthetic electromagnetism and provide the first experimental images of topological three-dimensional skyrmions in a quantum system. PMID:29511735

Fractional quantum mechanics on networks: Long-range dynamics and quantum transport.

PubMed

Riascos, A P; Mateos, José L

2015-11-01

In this paper we study the quantum transport on networks with a temporal evolution governed by the fractional Schrödinger equation. We generalize the dynamics based on continuous-time quantum walks, with transitions to nearest neighbors on the network, to the fractional case that allows long-range displacements. By using the fractional Laplacian matrix of a network, we establish a formalism that combines a long-range dynamics with the quantum superposition of states; this general approach applies to any type of connected undirected networks, including regular, random, and complex networks, and can be implemented from the spectral properties of the Laplacian matrix. We study the fractional dynamics and its capacity to explore the network by means of the transition probability, the average probability of return, and global quantities that characterize the efficiency of this quantum process. As a particular case, we explore analytically these quantities for circulant networks such as rings, interacting cycles, and complete graphs.

Entanglement of 3000 atoms by detecting one photon

NASA Astrophysics Data System (ADS)

Vuletic, Vladan

2016-05-01

Quantum-mechanically correlated (entangled) states of many particles are of interest in quantum information, quantum computing and quantum metrology. In particular, entangled states of many particles can be used to overcome limits on measurements performed with ensembles of independent atoms (standard quantum limit). Metrologically useful entangled states of large atomic ensembles (spin squeezed states) have been experimentally realized. These states display Gaussian spin distribution functions with a non-negative Wigner quasiprobability distribution function. We report the generation of entanglement in a large atomic ensemble via an interaction with a very weak laser pulse; remarkably, the detection of a single photon prepares several thousand atoms in an entangled state. We reconstruct a negative-valued Wigner function, and verify an entanglement depth (the minimum number of mutually entangled atoms) that comprises 90% of the atomic ensemble containing 3100 atoms. Further technical improvement should allow the generation of more complex Schrödinger cat states, and of states the overcome the standard quantum limit.

X-ray-generated heralded macroscopical quantum entanglement of two nuclear ensembles.

PubMed

Liao, Wen-Te; Keitel, Christoph H; Pálffy, Adriana

2016-09-19

Heralded entanglement between macroscopical samples is an important resource for present quantum technology protocols, allowing quantum communication over large distances. In such protocols, optical photons are typically used as information and entanglement carriers between macroscopic quantum memories placed in remote locations. Here we investigate theoretically a new implementation which employs more robust x-ray quanta to generate heralded entanglement between two crystal-hosted macroscopical nuclear ensembles. Mössbauer nuclei in the two crystals interact collectively with an x-ray spontaneous parametric down conversion photon that generates heralded macroscopical entanglement with coherence times of approximately 100 ns at room temperature. The quantum phase between the entangled crystals can be conveniently manipulated by magnetic field rotations at the samples. The inherent long nuclear coherence times allow also for mechanical manipulations of the samples, for instance to check the stability of entanglement in the x-ray setup. Our results pave the way for first quantum communication protocols that use x-ray qubits.

Trapped-ion quantum simulation of excitation transport: Disordered, noisy, and long-range connected quantum networks

NASA Astrophysics Data System (ADS)

Trautmann, N.; Hauke, P.

2018-02-01

The transport of excitations governs fundamental properties of matter. Particularly rich physics emerges in the interplay between disorder and environmental noise, even in small systems such as photosynthetic biomolecules. Counterintuitively, noise can enhance coherent quantum transport, which has been proposed as a mechanism behind the high transport efficiencies observed in photosynthetic complexes. This effect has been called "environment-assisted quantum transport". Here, we propose a quantum simulation of the excitation transport in an open quantum network, taking advantage of the high controllability of current trapped-ion experiments. Our scheme allows for the controlled study of various different aspects of the excitation transfer, ranging from the influence of static disorder and interaction range, over the effect of Markovian and non-Markovian dephasing, to the impact of a continuous insertion of excitations. Our paper discusses experimental error sources and realistic parameters, showing that it can be implemented in state-of-the-art ion-chain experiments.

Academician Nikolai Nikolaevich Bogolyubov (for the 100th anniversary of his birth)

NASA Astrophysics Data System (ADS)

Martynyuk, A. A.; Mishchenko, E. F.; Samoilenko, A. M.; Sukhanov, A. D.

2009-07-01

This paper is dedicated to the memory of N. N. Bogolyubov in recognition of his towering stature in nonlinear mechanics and theoretical physics, his remarkable many-sided genius, and the originality and depth of his contribution to the world's science. The paper briefly describes Bogolyubov's achievements in nonlinear mechanics, classical statistical physics, theory of superconductivity, quantum field theory, and strong interaction theory

Improving the efficiency of quantum hash function by dense coding of coin operators in discrete-time quantum walk

NASA Astrophysics Data System (ADS)

Yang, YuGuang; Zhang, YuChen; Xu, Gang; Chen, XiuBo; Zhou, Yi-Hua; Shi, WeiMin

2018-03-01

Li et al. first proposed a quantum hash function (QHF) in a quantum-walk architecture. In their scheme, two two-particle interactions, i.e., I interaction and π-phase interaction are introduced and the choice of I or π-phase interactions at each iteration depends on a message bit. In this paper, we propose an efficient QHF by dense coding of coin operators in discrete-time quantum walk. Compared with existing QHFs, our protocol has the following advantages: the efficiency of the QHF can be doubled and even more; only one particle is enough and two-particle interactions are unnecessary so that quantum resources are saved. It is a clue to apply the dense coding technique to quantum cryptographic protocols, especially to the applications with restricted quantum resources.

Undergraduate quantum mechanics: lost opportunities for engaging motivated students?

NASA Astrophysics Data System (ADS)

Johansson, Anders

2018-03-01

Quantum mechanics is widely recognised as an important and difficult subject, and many studies have been published focusing on students’ conceptual difficulties. However, the sociocultural aspects of studying such an emblematic subject have not been researched to any large extent. This study explores students’ experiences of undergraduate quantum mechanics using qualitative analysis of semi-structured interview data. The results inform discussions about the teaching of quantum mechanics by adding a sociocultural dimension. Students pictured quantum mechanics as an intriguing subject that inspired them to study physics. The study environment they encountered when taking their first quantum mechanics course was however not always as inspiring as expected. Quantum mechanics instruction has commonly focused on the mathematical framework of quantum mechanics, and this kind of teaching was also what the interviewees had experienced. Two ways of handling the encounter with a traditional quantum mechanics course were identified in the interviews; either students accept the practice of studying quantum mechanics in a mathematical, exercise-centred way or they distance themselves from these practices and the subject. The students who responded by distancing themselves experienced a crisis and disappointment, where their experiences did not match the way they imagined themselves engaging with quantum mechanics. The implications of these findings are discussed in relation to efforts to reform the teaching of undergraduate quantum mechanics.

Non-Abelian states of matter.

PubMed

Stern, Ady

2010-03-11

Quantum mechanics classifies all elementary particles as either fermions or bosons, and this classification is crucial to the understanding of a variety of physical systems, such as lasers, metals and superconductors. In certain two-dimensional systems, interactions between electrons or atoms lead to the formation of quasiparticles that break the fermion-boson dichotomy. A particularly interesting alternative is offered by 'non-Abelian' states of matter, in which the presence of quasiparticles makes the ground state degenerate, and interchanges of identical quasiparticles shift the system between different ground states. Present experimental studies attempt to identify non-Abelian states in systems that manifest the fractional quantum Hall effect. If such states can be identified, they may become useful for quantum computation.

Electrons and Phonons in Semiconductor Multilayers

NASA Astrophysics Data System (ADS)

Ridley, B. K.

1996-11-01

This book provides a detailed description of the quantum confinement of electrons and phonons in semiconductor wells, superlattices and quantum wires, and shows how this affects their mutual interactions. It discusses the transition from microscopic to continuum models, emphasizing the use of quasi-continuum theory to describe the confinement of optical phonons and electrons. The hybridization of optical phonons and their interactions with electrons are treated, as are other electron scattering mechanisms. The book concludes with an account of the electron distribution function in three-, two- and one-dimensional systems, in the presence of electrical or optical excitation. This text will be of great use to graduate students and researchers investigating low-dimensional semiconductor structures, as well as to those developing new devices based on these systems.

Spin-dependent thermoelectric effect and spin battery mechanism in triple quantum dots with Rashba spin-orbital interaction

NASA Astrophysics Data System (ADS)

Xu, Wei-Ping; Zhang, Yu-Ying; Wang, Qiang; Nie, Yi-Hang

2016-11-01

We have studied spin-dependent thermoelectric transport through parallel triple quantum dots with Rashba spin-orbital interaction (RSOI) embedded in an Aharonov-Bohm interferometer connected symmetrically to leads using nonequilibrium Green’s function method in the linear response regime. Under the appropriate configuration of magnetic flux phase and RSOI phase, the spin figure of merit can be enhanced and is even larger than the charge figure of merit. In particular, the charge and spin thermopowers as functions of both the magnetic flux phase and the RSOI phase present quadruple-peak structures in the contour graphs. For some specific configuration of the two phases, the device can provide a mechanism that converts heat into a spin voltage when the charge thermopower vanishes while the spin thermopower is not zero, which is useful in realizing the thermal spin battery and inducing a pure spin current in the device. Project supported by the National Natural Science Foundation of China (Grant Nos. 11274208 and 11447170).

A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers.

PubMed

Reimers, Jeffrey R; Panduwinata, Dwi; Visser, Johan; Chin, Yiing; Tang, Chunguang; Goerigk, Lars; Ford, Michael J; Sintic, Maxine; Sum, Tze-Jing; Coenen, Michiel J J; Hendriksen, Bas L M; Elemans, Johannes A A W; Hush, Noel S; Crossley, Maxwell J

2015-11-10

Modern quantum chemical electronic structure methods typically applied to localized chemical bonding are developed to predict atomic structures and free energies for meso-tetraalkylporphyrin self-assembled monolayer (SAM) polymorph formation from organic solution on highly ordered pyrolytic graphite surfaces. Large polymorph-dependent dispersion-induced substrate-molecule interactions (e.g., -100 kcal mol(-1) to -150 kcal mol(-1) for tetratrisdecylporphyrin) are found to drive SAM formation, opposed nearly completely by large polymorph-dependent dispersion-induced solvent interactions (70-110 kcal mol(-1)) and entropy effects (25-40 kcal mol(-1) at 298 K) favoring dissolution. Dielectric continuum models of the solvent are used, facilitating consideration of many possible SAM polymorphs, along with quantum mechanical/molecular mechanical and dispersion-corrected density functional theory calculations. These predict and interpret newly measured and existing high-resolution scanning tunnelling microscopy images of SAM structure, rationalizing polymorph formation conditions. A wide range of molecular condensed matter properties at room temperature now appear suitable for prediction and analysis using electronic structure calculations.

Theoretical and Experimental Study of Inclusion Complexes of β-Cyclodextrins with Chalcone and 2',4'-Dihydroxychalcone.

PubMed

Sancho, Matias I; Andujar, Sebastian; Porasso, Rodolfo D; Enriz, Ricardo D

2016-03-31

The inclusion complexes formed by chalcone and 2',4'-dihydroxychalcone with β-cyclodextrin have been studied combining experimental (phase solubility diagrams, Fourier transform infrared spectroscopy) and molecular modeling (molecular dynamics, quantum mechanics/molecular mechanics calculations) techniques. The formation constants of the complexes were determined at different temperatures, and the thermodynamic parameters of the process were obtained. The inclusion of chalcone in β-cyclodextrin is an exothermic process, while the inclusion of 2',4'-dihydroxychalcone is endothermic. Free energy profiles, derived from umbrella sampling using molecular dynamics simulations, were constructed to analyze the binding affinity and the complexation reaction at a molecular level. Hybrid QM/MM calculations were also employed to obtain a better description of the energetic and structural aspects of the complexes. The intermolecular interactions that stabilize both inclusion complexes were characterized by means of quantum atoms in molecules theory and reduce density gradient method. The calculated interactions were experimentally observed using FTIR.

Higgs transition from a magnetic Coulomb liquid to a ferromagnet in Yb₂Ti₂O₇.

PubMed

Chang, Lieh-Jeng; Onoda, Shigeki; Su, Yixi; Kao, Ying-Jer; Tsuei, Ku-Ding; Yasui, Yukio; Kakurai, Kazuhisa; Lees, Martin Richard

2012-01-01

In a class of frustrated magnets known as spin ice, magnetic monopoles emerge as classical defects and interact via the magnetic Coulomb law. With quantum-mechanical interactions, these magnetic charges are carried by fractionalized bosonic quasi-particles, spinons, which can undergo Bose-Einstein condensation through a first-order transition via the Higgs mechanism. Here, we report evidence of a Higgs transition from a magnetic Coulomb liquid to a ferromagnet in single-crystal Yb(2)Ti(2)O(7). Polarized neutron scattering experiments show that the diffuse [111]-rod scattering and pinch-point features, which develop on cooling are suddenly suppressed below T(C)~0.21 K, where magnetic Bragg peaks and a full depolarization of the neutron spins are observed with thermal hysteresis, indicating a first-order ferromagnetic transition. Our results are explained on the basis of a quantum spin-ice model, whose high-temperature phase is effectively described as a magnetic Coulomb liquid, whereas the ground state shows a nearly collinear ferromagnetism with gapped spin excitations.

Quantum walks of interacting fermions on a cycle graph

PubMed Central

Melnikov, Alexey A.; Fedichkin, Leonid E.

2016-01-01

Quantum walks have been employed widely to develop new tools for quantum information processing recently. A natural quantum walk dynamics of interacting particles can be used to implement efficiently the universal quantum computation. In this work quantum walks of electrons on a graph are studied. The graph is composed of semiconductor quantum dots arranged in a circle. Electrons can tunnel between adjacent dots and interact via Coulomb repulsion, which leads to entanglement. Fermionic entanglement dynamics is obtained and evaluated. PMID:27681057

Quantum-mechanical parameters for the risk assessment of multi-walled carbon-nanotubes: A study using adsorption of probe compounds and its application to biomolecules.

PubMed

Chayawan; Vikas

2016-11-01

This work forwards new insights into the risk-assessment of multi-walled carbon-nanotubes (MWCNTs) while analysing the role of quantum-mechanical interactions between the electrons in the adsorption of probe compounds and biomolecules by MWCNTs. For this, the quantitative models are developed using quantum-chemical descriptors and their electron-correlation contribution. The major quantum-chemical factors contributing to the adsorption are found to be mean polarizability, electron-correlation energy, and electron-correlation contribution to the absolute electronegativity and LUMO energy. The proposed models, based on only three quantum-chemical factors, are found to be even more robust and predictive than the previously known five or four factors based linear free-energy and solvation-energy relationships. The proposed models are employed to predict the adsorption of biomolecules including steroid hormones and DNA bases. The steroid hormones are predicted to be strongly adsorbed by the MWCNTs, with the order: hydrocortisone > aldosterone > progesterone > ethinyl-oestradiol > testosterone > oestradiol, whereas the DNA bases are found to be relatively less adsorbed but follow the order as: guanine > adenine > thymine > cytosine > uracil. Besides these, the developed electron-correlation based models predict several insecticides, pesticides, herbicides, fungicides, plasticizers and antimicrobial agents in cosmetics, to be strongly adsorbed by the carbon-nanotubes. The present study proposes that the instantaneous inter-electronic interactions may be quite significant in various physico-chemical processes involving MWCNTs, and can be used as a reliable predictor for their risk assessment. Copyright © 2016 Elsevier Ltd. All rights reserved.

Nonviolent unitarization: basic postulates to soft quantum structure of black holes

NASA Astrophysics Data System (ADS)

Giddings, Steven B.

2017-12-01

A first-principles approach to the unitarity problem for black holes is systematically explored, based on the postulates of 1) quantum mechanics 2) the ability to approximately locally divide quantum gravitational systems into subsystems 3) correspondence with quantum field theory predictions for appropriate observers and (optionally) 4) universality of new gravitational effects. Unitarity requires interactions between the internal state of a black hole and its surroundings that have not been identified in the field theory description; correspondence with field theory indicates that these are soft. A conjectured information-theoretic result for information transfer between subsystems, partly motivated by a perturbative argument, then constrains the minimum coupling size of these interactions of the quantum atmosphere of a black hole. While large couplings are potentially astronomically observable, given this conjecture one finds that the new couplings can be exponentially small in the black hole entropy, yet achieve the information transfer rate needed for unitarization, due to the large number of black hole internal states. This provides a new possible alternative to arguments for large effects near the horizon. If universality is assumed, these couplings can be described as small, soft, state-dependent fluctuations of the metric near the black hole. Open questions include that of the more fundamental basis for such an effective picture.

Building logical qubits in a superconducting quantum computing system

NASA Astrophysics Data System (ADS)

Gambetta, Jay M.; Chow, Jerry M.; Steffen, Matthias

2017-01-01

The technological world is in the midst of a quantum computing and quantum information revolution. Since Richard Feynman's famous `plenty of room at the bottom' lecture (Feynman, Engineering and Science23, 22 (1960)), hinting at the notion of novel devices employing quantum mechanics, the quantum information community has taken gigantic strides in understanding the potential applications of a quantum computer and laid the foundational requirements for building one. We believe that the next significant step will be to demonstrate a quantum memory, in which a system of interacting qubits stores an encoded logical qubit state longer than the incorporated parts. Here, we describe the important route towards a logical memory with superconducting qubits, employing a rotated version of the surface code. The current status of technology with regards to interconnected superconducting-qubit networks will be described and near-term areas of focus to improve devices will be identified. Overall, the progress in this exciting field has been astounding, but we are at an important turning point, where it will be critical to incorporate engineering solutions with quantum architectural considerations, laying the foundation towards scalable fault-tolerant quantum computers in the near future.

Theoretical study of dynamic electron-spin-polarization via the doublet-quartet quantum-mixed state and time-resolved ESR spectra of the quartet high-spin state.

PubMed

Teki, Yoshio; Matsumoto, Takafumi

2011-04-07

The mechanism of the unique dynamic electron polarization of the quartet (S = 3/2) high-spin state via a doublet-quartet quantum-mixed state and detail theoretical calculations of the population transfer are reported. By the photo-induced electron transfer, the quantum-mixed charge-separate state is generated in acceptor-donor-radical triad (A-D-R). This mechanism explains well the unique dynamic electron polarization of the quartet state of A-D-R. The generation of the selectively populated quantum-mixed state and its transfer to the strongly coupled pure quartet and doublet states have been treated both by a perturbation approach and by exact numerical calculations. The analytical solutions show that generation of the quantum-mixed states with the selective populations after de-coherence and/or accompanying the (complete) dephasing during the charge-recombination are essential for the unique dynamic electron polarization. Thus, the elimination of the quantum coherence (loss of the quantum information) is the key process for the population transfer from the quantum-mixed state to the quartet state. The generation of high-field polarization on the strongly coupled quartet state by the charge-recombination process can be explained by a polarization transfer from the quantum-mixed charge-separate state. Typical time-resolved ESR patterns of the quantum-mixed state and of the strongly coupled quartet state are simulated based on the generation mechanism of the dynamic electron polarization. The dependence of the spectral pattern of the quartet high-spin state has been clarified for the fine-structure tensor and the exchange interaction of the quantum-mixed state. The spectral pattern of the quartet state is not sensitive towards the fine-structure tensor of the quantum-mixed state, because this tensor contributes only as a perturbation in the population transfer to the spin-sublevels of the quartet state. Based on the stochastic Liouville equation, it is also discussed why the selective population in the quantum-mixed state is generated for the "finite field" spin-sublevels. The numerical calculations of the elimination of the quantum coherence (de-coherence and/or dephasing) are demonstrated. A new possibility of the enhanced intersystem crossing pathway in solution is also proposed.

Molecular modeling studies of interactions between sodium polyacrylate polymer and calcite surface

NASA Astrophysics Data System (ADS)

Ylikantola, A.; Linnanto, J.; Knuutinen, J.; Oravilahti, A.; Toivakka, M.

2013-07-01

The interactions between calcite pigment and sodium polyacrylate dispersing agent, widely used in papermaking as paper coating components, were investigated using classical force field and quantum chemical approaches. The objective was to understand interactions between the calcite surface and sodium polyacrylate polymer at 300 K using molecular dynamics simulations. A quantum mechanical ab initio Hartree-Fock method was also used to obtain detailed information about the sodium polyacrylate polymer structure. The effect of water molecules (moisture) on the interactions was also examined. Calculations showed that molecular weight, branching and the orientation of sodium polyacrylate polymers influence the interactions between the calcite surface and the polymer. The force field applied, and also water molecules, were found to have an impact on all systems studied. Ab initio Hartree-Fock calculations indicated that there are two types of coordination between sodium atoms and carboxylate groups of the sodium polyacrylate polymer, inter- and intra-carboxylate group coordination. In addition, ab initio Hartree-Fock calculations of the structure of the sodium polyacrylate polymer produced important information regarding interactions between the polymers and carboxylated styrene-butadiene latex particles.

Transient nutation electron spin resonance spectroscopy on spin-correlated radical pairs: A theoretical analysis on hyperfine-induced nuclear modulations

NASA Astrophysics Data System (ADS)

Weber, Stefan; Kothe, Gerd; Norris, James R.

1997-04-01

The influence of anisotropic hyperfine interaction on transient nutation electron paramagnetic resonance (EPR) of light-induced spin-correlated radical pairs is studied theoretically using the density operator formalism. Analytical expressions for the time evolution of the transient EPR signal during selective microwave excitation of single transitions are derived for a model system comprised of a weakly coupled radical pair and one hyperfine-coupled nucleus with I=1/2. Zero-quantum electron coherence and single-quantum nuclear coherence are created as a result of the sudden light-induced generation of the radical pair state from a singlet-state precursor. Depending on the relative sizes of the nuclear Zeeman frequency and the secular and pseudo-secular parts of the hyperfine coupling, transitions between levels with different nuclear spin orientations are predicted to modulate the time-dependent EPR signal. These modulations are in addition to the well-known transient nutations and electron zero-quantum precessions. Our calculations provide insight into the mechanism of recent experimental observations of coherent nuclear modulations in the time-resolved EPR signals of doublets and radical pairs. Two distinct mechanisms of the modulations are presented for various microwave magnetic field strengths. The first modulation scheme arises from electron and nuclear coherences initiated by the laser excitation pulse and is "read out" by the weak microwave magnetic field. While the relative modulation depth of these oscillations with respect to the signal intensity is independent of the Rabi frequency, ω1, the frequencies of this coherence phenomenon are modulated by the effective microwave amplitude and determined by the nuclear Zeeman interaction and hyperfine coupling constants as well as the electron-electron spin exchange and dipolar interactions between the two radical pair halves. In a second mechanism the modulations are both created and detected by the microwave radiation. Here, the laser pulse merely defines the beginning of the microwave-induced coherent time evolution. This second mechanism appears the most consistent with current experimental observations.

SERS and integrative imaging upon internalization of quantum dots into human oral epithelial cells.

PubMed

Cepeda-Pérez, Elisa; López-Luke, Tzarara; Plascencia-Villa, Germán; Perez-Mayen, Leonardo; Ceja-Fdez, Andrea; Ponce, Arturo; Vivero-Escoto, Juan; de la Rosa, Elder

2016-07-01

CdTe quantum dots (QDs) are widely used in bio-applications due to their size and highly efficient optical properties. However internalization mechanisms thereof for the variety of freshly extracted, not cultivated human cells and their specific molecular interactions remains an open topic for discussion. In this study, we assess the internalization mechanism of CdTe quantum dots (3.3 nm) capped with thioglycolic acid using non cultivated oral epithelial cells obtained from healthy donors. Naked gold nanoparticles (40 nm) were successfully used as nanosensors for surface-enhanced Raman spectroscopy to efficiently identify characteristic Raman peaks, providing new evidence indicating that the first interactions of these QDs with epithelial cells occurred preferentially with aromatic rings and amine groups of amino acid residues and glycans from trans-membrane proteins and cytoskeleton. Using an integrative combination of advanced imaging techniques, including ultra-high resolution SEM, high resolution STEM coupled with EDX spectroscopy together with the results obtained by Raman spectroscopy, it was determined that thioglycolic acid capped CdTe QDs are efficiently internalized into freshly extracted oral epithelial cells only by facilitated diffusion, distributed into cytoplasm and even within the cell nucleus in three minutes. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Heat Coulomb blockade of one ballistic channel

NASA Astrophysics Data System (ADS)

Sivre, E.; Anthore, A.; Parmentier, F. D.; Cavanna, A.; Gennser, U.; Ouerghi, A.; Jin, Y.; Pierre, F.

2018-02-01

Quantum mechanics and Coulomb interaction dictate the behaviour of small circuits. The thermal implications cover fundamental topics from quantum control of heat to quantum thermodynamics, with prospects of novel thermal machines and an ineluctably growing influence on nanocircuit engineering. Experimentally, the rare observations thus far include the universal thermal conductance quantum and heat interferometry. However, evidence for many-body thermal effects paving the way to markedly different heat and electrical behaviours in quantum circuits remains wanting. Here we report on the observation of the Coulomb blockade of electronic heat flow from a small metallic circuit node, beyond the widespread Wiedemann-Franz law paradigm. We demonstrate this thermal many-body phenomenon for perfect (ballistic) conduction channels to the node, where it amounts to the universal suppression of precisely one quantum of conductance for the transport of heat, but none for electricity. The inter-channel correlations that give rise to such selective heat current reduction emerge from local charge conservation, in the floating node over the full thermal frequency range (<~temperature × kB/h). This observation establishes the different nature of the quantum laws for thermal transport in nanocircuits.

Transport properties of a quantum dot and a quantum ring in series

NASA Astrophysics Data System (ADS)

Seo, Minky; Chung, Yunchul

2018-01-01

The decoherence mechanism of an electron interferometer is studied by using a serial quantum dot and ring device. By coupling a quantum dot to a quantum ring (closed-loop electron interferometer), we were able to observe both Coulomb oscillations and Aharonov-Bohm interference simultaneously. The coupled device behaves like an ordinary double quantum dot at zero magnetic field while the conductance of the Coulomb blockade peak is modulated by the electron interference at finite magnetic fields. By injecting one electron at a time (by exploiting the sequential tunneling of a quantum dot) into the interferometer, we were able to study the visibility of the electron interference at non-zero bias voltage. The visibility was found to decay rapidly as the electron energy was increased, which was consistent with the recently reported result for an electron interferometer. However, the lobe pattern and the sudden phase jump became less prominent. These results imply that the lobe pattern and the phase jump in an electron interferometer may be due to electron interactions inside the interferometer, as is predicted by the theory.

Quantum memory and non-demolition measurement of single phonon state with nitrogen-vacancy centers ensemble.

PubMed

Wang, Rui-Xia; Cai, Kang; Yin, Zhang-Qi; Long, Gui-Lu

2017-11-27

In a diamond, the mechanical vibration-induced strain can lead to interaction between the mechanical mode and the nitrogen-vacancy (NV) centers. In this work, we propose to utilize the strain-induced coupling for the quantum non-demolition (QND) single phonon measurement and memory in a diamond. The single phonon in a diamond mechanical resonator can be perfectly absorbed and emitted by the NV centers ensemble (NVE) with adiabatically tuning the microwave driving. An optical laser drives the NVE to the excited states, which have much larger coupling strength to the mechanical mode. By adiabatically eliminating the excited states under large detuning limit, the effective coupling between the mechanical mode and the NVE can be used for QND measurement of the single phonon state. Under realistic experimental conditions, we numerically simulate the scheme. It is found that the fidelity of the absorbing and emitting process can reach a much high value. The overlap between the input and the output phonon shapes can reach 98.57%.

Holography, Gravity and Condensed Matter

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hartnoll, Sean

Over the five years of funding from this grant, I produced 26 publications. These include a book-long monograph on "Holographic Quantum Matter" that is currently in press with MIT press. The remainder were mostly published in Physical Review Letters, the Journal of High Energy Physics, Nature Physics, Classical and Quantum Gravity and Physical Review B. Over this period, the field of holography applied to condensed matter physics developed from a promising theoretical approach to a mature conceptual and practical edifice, whose ideas were realized in experiments. My own work played a central role in this development. In particular, in themore » final year of this grant, I co-authored two experimental papers in which ideas that I had developed in earlier years were shown to usefully describe transport in strongly correlated materials — these papers were published in Science and in the Proceedings of the National Academy of Sciences (obviously my contribution to these papers was theoretical). My theoretical work in this period developed several new directions of research that have proven to be influential. These include (i) The construction of highly inhomogeneous black hole event horizons, realizing disordered fixed points and describing new regimes of classical gravity, (ii) The conjecture of a bound on diffusivities that could underpin transport in strongly interacting media — an idea which may be proven in the near future and has turned out to be intimately connected to studies of quantum chaos in black holes and strongly correlated media, (iii) The characterization of new forms of hydrodynamic transport, e.g. with phase-disordered order parameters. These studies pertain to key open questions in our understanding of how non-quasiparticle, intrinsically strongly interacting systems can behave. In addition to the interface between holography and strongly interacting condensed matter systems, I made several advances on understanding the role of entanglement in quantum gravity. These included the first computation of holographic entanglement beyond the bulk classical limit as well understanding short distance entanglement in the emergent spacetime of the c=1 matrix quantum mechanics. The objective here is ultimately to understanding how a priori non-local degrees of freedom can re-arrange themselves quantum mechanically to support emergent local dynamics. Much of work funded by this grant involved collaboration with postdocs and graduate students, several of which were directly funded by the grant. These students have now successfully graduated to postdoctoral positions and in one case to high tech industry. The ideas developed in this work have directly fed into my current research in which I am aiming to prove fundamental bounds on entropy production and transport from quantum mechanics and statistical physics. As often, as with much of my previous work, black hole physics can be an inspiration for extreme dynamics such as fundamental bounds, but ultimately one hopes to prove them using more general tools of quantum field theory.« less

Manipulating quantum coherence of charge states in interacting double-dot Aharonov–Bohm interferometers

NASA Astrophysics Data System (ADS)

Jin, Jinshuang; Wang, Shikuan; Zhou, Jiahuan; Zhang, Wei-Min; Yan, YiJing

2018-04-01

We investigate the dynamics of charge-state coherence in a degenerate double-dot Aharonov–Bohm interferometer with finite inter-dot Coulomb interactions. The quantum coherence of the charge states is found to be sensitive to the transport setup configurations, involving both the single-electron impurity channels and the Coulomb-assisted ones. We numerically demonstrate the emergence of a complete coherence between the two charge states, with the relative phase being continuously controllable through the magnetic flux. Interestingly, a fully coherent charge qubit arises at the double-dots electron pair tunneling resonance condition, where the chemical potential of one electrode is tuned at the center between a single-electron impurity channel and the related Coulomb-assisted channel. This pure quantum state of charge qubit could be experimentally realized at the current–voltage characteristic turnover position, where differential conductance sign changes. We further elaborate the underlying mechanism for both the real-time and the stationary charge-states coherence in the double-dot systems of study.

Quantum and Ecosystem Entropies

NASA Astrophysics Data System (ADS)

Kirwan, A. D.

2008-06-01

Ecosystems and quantum gases share a number of superficial similarities including enormous numbers of interacting elements and the fundamental role of energy in such interactions. A theory for the synthesis of data and prediction of new phenomena is well established in quantum statistical mechanics. The premise of this paper is that the reason a comparable unifying theory has not emerged in ecology is that a proper role for entropy has yet to be assigned. To this end, a phase space entropy model of ecosystems is developed. Specification of an ecosystem phase space cell size based on microbial mass, length, and time scales gives an ecosystem uncertainty parameter only about three orders of magnitude larger than Planck’s constant. Ecosystem equilibria is specified by conservation of biomass and total metabolic energy, along with the principle of maximum entropy at equilibria. Both Bose - Einstein and Fermi - Dirac equilibrium conditions arise in ecosystems applications. The paper concludes with a discussion of some broader aspects of an ecosystem phase space.

Quantum Entanglement of Matter and Geometry in Large Systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hogan, Craig J.

2014-12-04

Standard quantum mechanics and gravity are used to estimate the mass and size of idealized gravitating systems where position states of matter and geometry become indeterminate. It is proposed that well-known inconsistencies of standard quantum field theory with general relativity on macroscopic scales can be reconciled by nonstandard, nonlocal entanglement of field states with quantum states of geometry. Wave functions of particle world lines are used to estimate scales of geometrical entanglement and emergent locality. Simple models of entanglement predict coherent fluctuations in position of massive bodies, of Planck scale origin, measurable on a laboratory scale, and may account formore » the fact that the information density of long lived position states in Standard Model fields, which is determined by the strong interactions, is the same as that determined holographically by the cosmological constant.« less

Quantum Sensors for the Generating Functional of Interacting Quantum Field Theories

NASA Astrophysics Data System (ADS)

Bermudez, A.; Aarts, G.; Müller, M.

2017-10-01

Difficult problems described in terms of interacting quantum fields evolving in real time or out of equilibrium abound in condensed-matter and high-energy physics. Addressing such problems via controlled experiments in atomic, molecular, and optical physics would be a breakthrough in the field of quantum simulations. In this work, we present a quantum-sensing protocol to measure the generating functional of an interacting quantum field theory and, with it, all the relevant information about its in- or out-of-equilibrium phenomena. Our protocol can be understood as a collective interferometric scheme based on a generalization of the notion of Schwinger sources in quantum field theories, which make it possible to probe the generating functional. We show that our scheme can be realized in crystals of trapped ions acting as analog quantum simulators of self-interacting scalar quantum field theories.

Reply to "Comment on `Particle path through a nested Mach-Zehnder interferometer' "

NASA Astrophysics Data System (ADS)

Griffiths, Robert B.

2017-06-01

The correctness of the consistent histories analysis of weakly interacting probes, related to the path of a particle, is maintained against the criticisms in the Comment, and against the alternative approach described there, which receives no support from standard (textbook) quantum mechanics.

[Interactions of DNA bases with individual water molecules. Molecular mechanics and quantum mechanics computation results vs. experimental data].

PubMed

Gonzalez, E; Lino, J; Deriabina, A; Herrera, J N F; Poltev, V I

2013-01-01

To elucidate details of the DNA-water interactions we performed the calculations and systemaitic search for minima of interaction energy of the systems consisting of one of DNA bases and one or two water molecules. The results of calculations using two force fields of molecular mechanics (MM) and correlated ab initio method MP2/6-31G(d, p) of quantum mechanics (QM) have been compared with one another and with experimental data. The calculations demonstrated a qualitative agreement between geometry characteristics of the most of local energy minima obtained via different methods. The deepest minima revealed by MM and QM methods correspond to water molecule position between two neighbor hydrophilic centers of the base and to the formation by water molecule of hydrogen bonds with them. Nevertheless, the relative depth of some minima and peculiarities of mutual water-base positions in' these minima depend on the method used. The analysis revealed insignificance of some differences in the results of calculations performed via different methods and the importance of other ones for the description of DNA hydration. The calculations via MM methods enable us to reproduce quantitatively all the experimental data on the enthalpies of complex formation of single water molecule with the set of mono-, di-, and trimethylated bases, as well as on water molecule locations near base hydrophilic atoms in the crystals of DNA duplex fragments, while some of these data cannot be rationalized by QM calculations.

Understanding the adsorptive interactions of arsenate-iron nanoparticles with curved fullerene-like sheets in activated carbon using a quantum mechanics/molecular mechanics computational approach.

PubMed

Ha, Nguyen Ngoc; Cam, Le Minh; Ha, Nguyen Thi Thu; Goh, Bee-Min; Saunders, Martin; Jiang, Zhong-Tao; Altarawneh, Mohammednoor; Dlugogorski, Bogdan Z; El-Harbawi, Mohanad; Yin, Chun-Yang

2017-06-07

The prevalence of global arsenic groundwater contamination has driven widespread research on developing effective treatment systems including adsorption using various sorbents. The uptake of arsenic-based contaminants onto established sorbents such as activated carbon (AC) can be effectively enhanced via immobilization/impregnation of iron-based elements on the porous AC surface. Recent suggestions that AC pores structurally consist of an eclectic mix of curved fullerene-like sheets may affect the arsenic adsorption dynamics within the AC pores and is further complicated by the presence of nano-sized iron-based elements. We have therefore, attempted to shed light on the adsorptive interactions of arsenate-iron nanoparticles with curved fullerene-like sheets by using hybridized quantum mechanics/molecular mechanics (QMMM) calculations and microscopy characterization. It is found that, subsequent to optimization, chemisorption between HAsO 4 2- and the AC carbon sheet (endothermic process) is virtually non-existent - this observation is supported by experimental results. Conversely, the incorporation of iron nanoparticles (FeNPs) into the AC carbon sheet greatly facilitates chemisorption of HAsO 4 2- . Our calculation implies that iron carbide is formed at the junction between the iron and the AC interface and this tightly chemosorbed layer prevents detachment of the FeNPs on the AC surface. Other aspects including electronic structure/properties, carbon arrangement defects and rate of adsorptive interaction, which are determined using the Climbing-Image NEB method, are also discussed.

Dual Vector Spaces and Physical Singularities

NASA Astrophysics Data System (ADS)

Rowlands, Peter

Though we often refer to 3-D vector space as constructed from points, there is no mechanism from within its definition for doing this. In particular, space, on its own, cannot accommodate the singularities that we call fundamental particles. This requires a commutative combination of space as we know it with another 3-D vector space, which is dual to the first (in a physical sense). The combination of the two spaces generates a nilpotent quantum mechanics/quantum field theory, which incorporates exact supersymmetry and ultimately removes the anomalies due to self-interaction. Among the many natural consequences of the dual space formalism are half-integral spin for fermions, zitterbewegung, Berry phase and a zero norm Berwald-Moor metric for fermionic states.

Observation of a Degenerate Fermi Gas Trapped by a Bose-Einstein Condensate

NASA Astrophysics Data System (ADS)

DeSalvo, B. J.; Patel, Krutik; Johansen, Jacob; Chin, Cheng

2017-12-01

We report on the formation of a stable quantum degenerate mixture of fermionic 6Li and bosonic 133Cs in an optical trap by sympathetic cooling near an interspecies Feshbach resonance. New regimes of quantum degenerate Bose-Fermi mixtures are identified. With moderate attractive interspecies interactions, we show that a degenerate Fermi gas of Li can be fully confined in a Cs Bose-Einstein condensate without external potentials. For stronger attraction where mean-field collapse is expected, no such instability is observed. Potential mechanisms to explain this phenomenon are discussed.

Electron-phonon interaction in three-barrier nanosystems as active elements of quantum cascade detectors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tkach, N. V., E-mail: ktf@chnu.edu.ua; Seti, Ju. A.; Grynyshyn, Yu. B.

2015-04-15

The theory of electron tunneling through an open nanostructure as an active element of a quantum cascade detector is developed, which takes into account the interaction of electrons with confined and interface phonons. Using the method of finite-temperature Green’s functions and the electron-phonon Hamiltonian in the representation of second quantization over all system variables, the temperature shifts and electron-level widths are calculated and the contributions of different electron-phonon-interaction mechanisms to renormalization of the spectral parameters are analyzed depending on the geometrical configuration of the nanosystem. Due to weak electron-phonon coupling in a GaAs/Al{sub 0.34}Ga{sub 0.66}As-based resonant tunneling nanostructure, the temperaturemore » shift and rf field absorption peak width are not very sensitive to the electron-phonon interaction and result from a decrease in potential barrier heights caused by a difference in the temperature dependences of the well and barrier band gaps.« less

Coherent control of diamond defects for quantum information science and quantum sensing

NASA Astrophysics Data System (ADS)

Maurer, Peter

Quantum mechanics, arguably one of the greatest achievements of modern physics, has not only fundamentally changed our understanding of nature but is also taking an ever increasing role in engineering. Today, the control of quantum systems has already had a far-reaching impact on time and frequency metrology. By gaining further control over a large variety of different quantum systems, many potential applications are emerging. Those applications range from the development of quantum sensors and new quantum metrological approaches to the realization of quantum information processors and quantum networks. Unfortunately most quantum systems are very fragile objects that require tremendous experimental effort to avoid dephasing. Being able to control the interaction between a quantum system with its local environment embodies therefore an important aspect for application and hence is at the focus of this thesis. Nitrogen Vacancy (NV) color centers in diamond have recently attracted attention as a room temperature solid state spin system that expresses long coherence times. The electronic spin associated with NV centers can be efficiently manipulated, initialized and readout using microwave and optical techniques. Inspired by these extraordinary properties, much effort has been dedicated to use NV centers as a building block for scalable room temperature quantum information processing and quantum communication as well as a quantum sensing. In the first part of this thesis we demonstrate that by decoupling the spin from the local environment the coherence time of a NV quantum register can be extended by three order of magnitudes. Employing a novel dissipative mechanism in combination with dynamical decoupling, memory times exceeding one second are observed. The second part shows that, based on quantum control, NV centers in nano-diamonds provide a nanoscale temperature sensor with unprecedented accuracy enabling local temperature measurements in living biological cells. This opens the door for the engineering of nano-scaled chemical reactions to the study of temperature dependent biological processes. Finally, a novel technique is introduced that facilitates optical spin detection with nanoscale resolution based on an optical far-field technique; by combining this with a 'quantum Zeno' like effect coherent manipulation of nominally identical spins at a nanoscale is achieved.

A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solution based upon a mixed quantum–classical approximation. II. Proton transfer reaction in non-polar solvent

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kojima, H.; Yamada, A.; Okazaki, S., E-mail: okazaki@apchem.nagoya-u.ac.jp

2015-05-07

The intramolecular proton transfer reaction of malonaldehyde in neon solvent has been investigated by mixed quantum–classical molecular dynamics (QCMD) calculations and fully classical molecular dynamics (FCMD) calculations. Comparing these calculated results with those for malonaldehyde in water reported in Part I [A. Yamada, H. Kojima, and S. Okazaki, J. Chem. Phys. 141, 084509 (2014)], the solvent dependence of the reaction rate, the reaction mechanism involved, and the quantum effect therein have been investigated. With FCMD, the reaction rate in weakly interacting neon is lower than that in strongly interacting water. However, with QCMD, the order of the reaction rates ismore » reversed. To investigate the mechanisms in detail, the reactions were categorized into three mechanisms: tunneling, thermal activation, and barrier vanishing. Then, the quantum and solvent effects were analyzed from the viewpoint of the reaction mechanism focusing on the shape of potential energy curve and its fluctuations. The higher reaction rate that was found for neon in QCMD compared with that found for water solvent arises from the tunneling reactions because of the nearly symmetric double-well shape of the potential curve in neon. The thermal activation and barrier vanishing reactions were also accelerated by the zero-point energy. The number of reactions based on these two mechanisms in water was greater than that in neon in both QCMD and FCMD because these reactions are dominated by the strength of solute–solvent interactions.« less

The Saga of Light-Matter Interaction and Magneto-optical Effects Applications to Atomic Magnetometry, Laser-cooled Atoms, Atomic Clocks, Geomagnetism, and Plant Bio-magnetism

NASA Astrophysics Data System (ADS)

Corsini, Eric P.

The quest to expand the limited sensorial domain, in particular to bridge the inability to gauge magnetic fields near and far, has driven the fabrication of remedial tools. The interaction of ferromagnetic material with a magnetic field had been the only available technique to gauge that field for several millennium. The advent of electricity and associated classical phenomena captured in the four Maxwell equations, were a step forward. In the early 1900s, the model of quantum mechanics provided a two-way leap forward. One came from the newly understood interaction of light and matter, and more specifically the three-way coupling of photons, atoms' angular momenta, and magnetic field, which are the foundations of atomic magnetometry. The other came from magnetically sensitive quantum effects in a fabricated energy-ladder form of matter cooled to a temperature below that of the energy steps; these quantum effects gave rise to the superconducting quantum interference device (SQUID). Research using atomic magnetometers and SQUIDs has resulted in thousands of publications, text books, and conferences. The current status in each field is well described in Refs. [48,49,38,42] and all references therein. In this work we develop and investigate techniques and applications pertaining to atomic magnetometry. [Full text: eric.corsini gmail.com].

Coupling optical and electrical gating for electronic readout of quantum dot dynamics

NASA Astrophysics Data System (ADS)

Vasudevan, Smitha; Walczak, Kamil; Ghosh, Avik W.

2010-08-01

We explore the coherent transfer of electronic signatures from a strongly correlated, optically gated nanoscale quantum dot to a weakly interacting, electrically backgated microscale channel. In this unique side-coupled “ T ” geometry for transport, we predict a mechanism for detecting Rabi oscillations induced in the dot through quantum, rather than electrostatic means. This detection shows up directly in the dc conductance-voltage spectrum as a field-tunable split in the Fano lineshape arising due to interference between the dipole coupled dot states and the channel continuum. The split is further modified by the Coulomb interactions within the dot that influence the detuning of the Rabi oscillations. Furthermore, time resolving the signal we see clear beats when the Rabi frequencies approach the intrinsic Bohr frequencies in the dot. Capturing these coupled dynamics requires attention to memory effects and quantum interference in the channel as well as many-body effects in the dot. We accomplish this coupling by combining a Fock-space master equation for the dot dynamics with the phase-coherent, non-Markovian time-dependent nonequilibrium Green’s function transport formalism in the channel through a properly evaluated self-energy and a Coulomb integral. The strength of the interactions can further be modulated using a backgate that controls the degree of hybridization and charge polarization at the transistor surface.

Speakable and Unspeakable in Quantum Mechanics

NASA Astrophysics Data System (ADS)

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

2004-06-01

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

Theoretical Modeling of Hydrogen Bonding in omolecular Solutions: The Combination of Quantum Mechanics and Molecular Mechanics

NASA Astrophysics Data System (ADS)

Ma, Jing; Jiang, Nan; Li, Hui

Hydrogen bonding interaction takes an important position in solutions. The non-classic nature of hydrogen bonding requires the resource-demanding quantum mechanical (QM) calculations. The molecular mechanics (MM) method, with much lower computational load, is applicable to the large-sized system. The combination of QM and MM is an efficient way in the treatment of solution. Taking advantage of the low-cost energy-based fragmentation QM approach (in which the o-molecule is divided into several subsystems, and QM calculation is carried out on each subsystem that is embedded in the environment of background charges of distant parts), the fragmentation-based QM/MM and polarization models have been implemented for the modeling of o-molecule in aqueous solutions, respectively. Within the framework of the fragmentation-based QM/MM hybrid model, the solute is treated by the fragmentation QM calculation while the numerous solvent molecules are described by MM. In the polarization model, the polarizability is considered by allowing the partial charges and fragment-centered dipole moments to be variables, with values coming from the energy-based fragmentation QM calculations. Applications of these two methods to the solvated long oligomers and cyclic peptides have demonstrated that the hydrogen bonding interaction affects the dynamic change in chain conformations of backbone.

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…

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches.

PubMed

Antipov, Sergey V; Bhattacharyya, Swarnendu; El Hage, Krystel; Xu, Zhen-Hao; Meuwly, Markus; Rothlisberger, Ursula; Vaníček, Jiří

2017-11-01

Several strategies for simulating the ultrafast dynamics of molecules induced by interactions with electromagnetic fields are presented. After a brief overview of the theory of molecule-field interaction, we present several representative examples of quantum, semiclassical, and classical approaches to describe the ultrafast molecular dynamics, including the multiconfiguration time-dependent Hartree method, Bohmian dynamics, local control theory, semiclassical thawed Gaussian approximation, phase averaging, dephasing representation, molecular mechanics with proton transfer, and multipolar force fields. In addition to the general overview, some focus is given to the description of nuclear quantum effects and to the direct dynamics, in which the ab initio energies and forces acting on the nuclei are evaluated on the fly. Several practical applications, performed within the framework of the Swiss National Center of Competence in Research "Molecular Ultrafast Science and Technology," are presented: These include Bohmian dynamics description of the collision of H with H 2 , local control theory applied to the photoinduced ultrafast intramolecular proton transfer, semiclassical evaluation of vibrationally resolved electronic absorption, emission, photoelectron, and time-resolved stimulated emission spectra, infrared spectroscopy of H-bonding systems, and multipolar force fields applications in the condensed phase.

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches

PubMed Central

Antipov, Sergey V.; Bhattacharyya, Swarnendu; El Hage, Krystel; Xu, Zhen-Hao; Meuwly, Markus; Rothlisberger, Ursula; Vaníček, Jiří

2018-01-01

Several strategies for simulating the ultrafast dynamics of molecules induced by interactions with electromagnetic fields are presented. After a brief overview of the theory of molecule-field interaction, we present several representative examples of quantum, semiclassical, and classical approaches to describe the ultrafast molecular dynamics, including the multiconfiguration time-dependent Hartree method, Bohmian dynamics, local control theory, semiclassical thawed Gaussian approximation, phase averaging, dephasing representation, molecular mechanics with proton transfer, and multipolar force fields. In addition to the general overview, some focus is given to the description of nuclear quantum effects and to the direct dynamics, in which the ab initio energies and forces acting on the nuclei are evaluated on the fly. Several practical applications, performed within the framework of the Swiss National Center of Competence in Research “Molecular Ultrafast Science and Technology,” are presented: These include Bohmian dynamics description of the collision of H with H2, local control theory applied to the photoinduced ultrafast intramolecular proton transfer, semiclassical evaluation of vibrationally resolved electronic absorption, emission, photoelectron, and time-resolved stimulated emission spectra, infrared spectroscopy of H-bonding systems, and multipolar force fields applications in the condensed phase. PMID:29376107

Quantum decoherence and interlevel relations

NASA Astrophysics Data System (ADS)

Crull, Elise M.

Quantum decoherence is a dynamical process whereby a system's phase relations become delocalized due to interaction and subsequent entanglement with its environment. This delocalization, or decoherence, forces the quantum system into a state that is apparently classical (or apparently an eigenstate) by prodigiously suppressing features that typically give rise to so-called quantum behavior. Thus it has been frequently proposed by physicists and philosophers alike that decoherence explains the dynamical transition from quantum behavior to classical behavior. Statements like this assume the existence of distinct realms, however, and the present thesis is an exploration of the metaphysical consequences of quantum decoherence motivated by the question of the quantum-to-classical transition and interlevel relations: if there are in-principle "classical" and "quantum" levels, what are the relations between them? And if there are no such levels, what follows? Importantly, the following philosophical investigations are carried out by intentionally leaving aside the measurement problem and concerns about particular interpretations of quantum mechanics. Good philosophical work, it is argued, can be done without adopting a specific interpretational framework and without recourse to the measurement problem. After introducing the physics of decoherence and exploring the four canonical models applied to system-environment interactions, it is argued that, ontologically speaking, there exist no levels. This claim---called the "nontological thesis"---exposes as ill-posed questions regarding the transition from the quantum regime to the classical regime and reveals the inappropriateness of interlevel relations (like reduction, supervenience and emergence) operating within metaphysical frameworks. The nontological thesis has further important consequences regarding intralevel relations: not only are there no meaningful ways to carve the world into levels, but there are no meaningful ways to carve the world into parts and wholes either. These conclusions, supported by quantum decoherence and the empirical success of its models, drastically alter the philosophical terrain---not just in physics or in the philosophy of physics, but in traditional metaphysics as well.

Quantum theory of phonon-mediated decoherence and relaxation of two-level systems in a structured electromagnetic reservoir

NASA Astrophysics Data System (ADS)

Roy, Chiranjeeb

In this thesis we study the role of nonradiative degrees of freedom on quantum optical properties of mesoscopic quantum dots placed in the structured electromagnetic reservoir of a photonic crystal. We derive a quantum theory of the role of acoustic and optical phonons in modifying the optical absorption lineshape, polarization dynamics, and population dynamics of a two-level atom (quantum dot) in the "colored" electromagnetic vacuum of a photonic band gap (PBG) material. This is based on a microscopic Hamiltonian describing both radiative and vibrational processes quantum mechanically. Phonon sidebands in an ordinary electromagnetic reservoir are recaptured in a simple model of optical phonons using a mean-field factorization of the atomic and lattice displacement operators. Our formalism is then used to treat the non-Markovian dynamics of the same system within the structured electromagnetic density of states of a photonic crystal. We elucidate the extent to which phonon-assisted decay limits the lifetime of a single photon-atom bound state and derive the modified spontaneous emission dynamics due to coupling to various phonon baths. We demonstrate that coherent interaction with undamped phonons can lead to enhanced lifetime of a photon-atom bound state in a PBG by (i) dephasing and reducing the transition electric dipole moment of the atom and (ii) reducing the quantum mechanical overlap of the state vectors of the excited and ground state (polaronic shift). This results in reduction of the steady-state atomic polarization but an increase in the fractionalized upper state population in the photon-atom bound state. We demonstrate, on the other hand, that the lifetime of the photon-atom bound state in a PBG is limited by the lifetime of phonons due to lattice anharmonicities (break-up of phonons into lower energy phonons) and purely nonradiative decay. We demonstrate how these additional damping effects limit the extent of the polaronic (Franck-Condon) shift of the atomic excited state. We also derive the modified polarization decay and dephasing rates in the presence of such damping. This leads to a microscopic, quantum theory of the optical absorption lineshapes. Our model and formalism provide a starting point for describing dephasing and relaxation in the presence of external coherent fields and multiple quantum dot interactions in electromagnetic reservoirs with radiative memory effects.

Quantum Optics with Near-Lifetime-Limited Quantum-Dot Transitions in a Nanophotonic Waveguide.

PubMed

Thyrrestrup, Henri; Kiršanskė, Gabija; Le Jeannic, Hanna; Pregnolato, Tommaso; Zhai, Liang; Raahauge, Laust; Midolo, Leonardo; Rotenberg, Nir; Javadi, Alisa; Schott, Rüdiger; Wieck, Andreas D; Ludwig, Arne; Löbl, Matthias C; Söllner, Immo; Warburton, Richard J; Lodahl, Peter

2018-03-14

Establishing a highly efficient photon-emitter interface where the intrinsic linewidth broadening is limited solely by spontaneous emission is a key step in quantum optics. It opens a pathway to coherent light-matter interaction for, e.g., the generation of highly indistinguishable photons, few-photon optical nonlinearities, and photon-emitter quantum gates. However, residual broadening mechanisms are ubiquitous and need to be combated. For solid-state emitters charge and nuclear spin noise are of importance, and the influence of photonic nanostructures on the broadening has not been clarified. We present near-lifetime-limited linewidths for quantum dots embedded in nanophotonic waveguides through a resonant transmission experiment. It is found that the scattering of single photons from the quantum dot can be obtained with an extinction of 66 ± 4%, which is limited by the coupling of the quantum dot to the nanostructure rather than the linewidth broadening. This is obtained by embedding the quantum dot in an electrically contacted nanophotonic membrane. A clear pathway to obtaining even larger single-photon extinction is laid out; i.e., the approach enables a fully deterministic and coherent photon-emitter interface in the solid state that is operated at optical frequencies.

Identifying different mechanisms in the control of a nitrogen-vacancy center system

NASA Astrophysics Data System (ADS)

Li, Shouzhi; Yang, Ling; Cao, Dewen; Wang, Yaoxiong; Shuang, Feng; Gao, Fang

2017-10-01

The nitrogen-vacancy (NV) center system has shown great potential in quantum computing due to its long decoherence time at room temperature by encoding the qubit in dressed states [28]. The corresponding control mechanisms, which is expressed by the pathways linking the initial and target states, can be naturally investigated with the Hamiltonian-encoding and observable-decoding (HE-OD) method in the interaction adiabatic representation. This is proved by the fact that the mechanisms change slightly with different detunings, magnetic and driving field intensities, and the dominant pathway is always | g 〉 → | d 〉 → | g 〉 , with | g 〉 and | d 〉 as the first two lowest dressed states. Cases are different in the diabatic representation. The orders of dominant pathways increase the driving field intensities. Tendencies of quantum pathway amplitudes with driving fields, magnetic fields and detunings change at different conditions, which can be analyzed from the Dyson series. HE-OD analysis show that the two states | g 〉 and | d 〉 in the interaction adiabatic representation are preferable to be employed as a qubit than the state pair |0〉 and | - 1 〉 in the diabatic representation under the current Hamiltonian and parameters.

Exploring Strong Interactions in Proteins with Quantum Chemistry and Examples of Their Applications in Drug Design.

PubMed

Xie, Neng-Zhong; Du, Qi-Shi; Li, Jian-Xiu; Huang, Ri-Bo

2015-01-01

Three strong interactions between amino acid side chains (salt bridge, cation-π, and amide bridge) are studied that are stronger than (or comparable to) the common hydrogen bond interactions, and play important roles in protein-protein interactions. Quantum chemical methods MP2 and CCSD(T) are used in calculations of interaction energies and structural optimizations. The energies of three types of amino acid side chain interactions in gaseous phase and in aqueous solutions are calculated using high level quantum chemical methods and basis sets. Typical examples of amino acid salt bridge, cation-π, and amide bridge interactions are analyzed, including the inhibitor design targeting neuraminidase (NA) enzyme of influenza A virus, and the ligand binding interactions in the HCV p7 ion channel. The inhibition mechanism of the M2 proton channel in the influenza A virus is analyzed based on strong amino acid interactions. (1) The salt bridge interactions between acidic amino acids (Glu- and Asp-) and alkaline amino acids (Arg+, Lys+ and His+) are the strongest residue-residue interactions. However, this type of interaction may be weakened by solvation effects and broken by lower pH conditions. (2) The cation- interactions between protonated amino acids (Arg+, Lys+ and His+) and aromatic amino acids (Phe, Tyr, Trp and His) are 2.5 to 5-fold stronger than common hydrogen bond interactions and are less affected by the solvation environment. (3) The amide bridge interactions between the two amide-containing amino acids (Asn and Gln) are three times stronger than hydrogen bond interactions, which are less influenced by the pH of the solution. (4) Ten of the twenty natural amino acids are involved in salt bridge, or cation-, or amide bridge interactions that often play important roles in protein-protein, protein-peptide, protein-ligand, and protein-DNA interactions.

Entanglement of quantum clocks through gravity

NASA Astrophysics Data System (ADS)

Castro Ruiz, Esteban; Giacomini, Flaminia; Brukner, Časlav

2017-03-01

In general relativity, the picture of space-time assigns an ideal clock to each world line. Being ideal, gravitational effects due to these clocks are ignored and the flow of time according to one clock is not affected by the presence of clocks along nearby world lines. However, if time is defined operationally, as a pointer position of a physical clock that obeys the principles of general relativity and quantum mechanics, such a picture is, at most, a convenient fiction. Specifically, we show that the general relativistic mass-energy equivalence implies gravitational interaction between the clocks, whereas the quantum mechanical superposition of energy eigenstates leads to a nonfixed metric background. Based only on the assumption that both principles hold in this situation, we show that the clocks necessarily get entangled through time dilation effect, which eventually leads to a loss of coherence of a single clock. Hence, the time as measured by a single clock is not well defined. However, the general relativistic notion of time is recovered in the classical limit of clocks.

Entanglement of quantum clocks through gravity.

PubMed

Castro Ruiz, Esteban; Giacomini, Flaminia; Brukner, Časlav

2017-03-21

In general relativity, the picture of space-time assigns an ideal clock to each world line. Being ideal, gravitational effects due to these clocks are ignored and the flow of time according to one clock is not affected by the presence of clocks along nearby world lines. However, if time is defined operationally, as a pointer position of a physical clock that obeys the principles of general relativity and quantum mechanics, such a picture is, at most, a convenient fiction. Specifically, we show that the general relativistic mass-energy equivalence implies gravitational interaction between the clocks, whereas the quantum mechanical superposition of energy eigenstates leads to a nonfixed metric background. Based only on the assumption that both principles hold in this situation, we show that the clocks necessarily get entangled through time dilation effect, which eventually leads to a loss of coherence of a single clock. Hence, the time as measured by a single clock is not well defined. However, the general relativistic notion of time is recovered in the classical limit of clocks.

Cosmological implications of quantum mechanics parametrization of dark energy

NASA Astrophysics Data System (ADS)

Szydłowski, Marek; Stachowski, Aleksander; Urbanowski, Krzysztof

2017-08-01

We consider the cosmology with the running dark energy. The parametrization of dark energy is derived from the quantum process of transition from the false vacuum state to the true vacuum state. This model is the generalized interacting CDM model. We consider the energy density of dark energy parametrization, which is given by the Breit-Wigner energy distribution function. The idea of the process of the quantum mechanical decay of unstable states was formulated by Krauss and Dent. We used this idea in our considerations. In this model is an energy transfer in the dark sector. In this evolutional scenario the universe starts from the false vacuum state and goes to the true vacuum state of the present day universe. The intermediate regime during the passage from false to true vacuum states takes place. In this way the cosmological constant problem can be tried to solve. We estimate the cosmological parameters for this model. This model is in a good agreement with the astronomical data and is practically indistinguishable from CDM model.

Entanglement of quantum clocks through gravity

PubMed Central

Castro Ruiz, Esteban; Giacomini, Flaminia; Brukner, Časlav

2017-01-01

In general relativity, the picture of space–time assigns an ideal clock to each world line. Being ideal, gravitational effects due to these clocks are ignored and the flow of time according to one clock is not affected by the presence of clocks along nearby world lines. However, if time is defined operationally, as a pointer position of a physical clock that obeys the principles of general relativity and quantum mechanics, such a picture is, at most, a convenient fiction. Specifically, we show that the general relativistic mass–energy equivalence implies gravitational interaction between the clocks, whereas the quantum mechanical superposition of energy eigenstates leads to a nonfixed metric background. Based only on the assumption that both principles hold in this situation, we show that the clocks necessarily get entangled through time dilation effect, which eventually leads to a loss of coherence of a single clock. Hence, the time as measured by a single clock is not well defined. However, the general relativistic notion of time is recovered in the classical limit of clocks. PMID:28270623

Tunneling time in space fractional quantum mechanics

NASA Astrophysics Data System (ADS)

Hasan, Mohammad; Mandal, Bhabani Prasad

2018-02-01

We calculate the time taken by a wave packet to travel through a classically forbidden region of space in space fractional quantum mechanics. We obtain the close form expression of tunneling time from a rectangular barrier by stationary phase method. We show that tunneling time depends upon the width b of the barrier for b → ∞ and therefore Hartman effect doesn't exist in space fractional quantum mechanics. Interestingly we found that the tunneling time monotonically reduces with increasing b. The tunneling time is smaller in space fractional quantum mechanics as compared to the case of standard quantum mechanics. We recover the Hartman effect of standard quantum mechanics as a special case of space fractional quantum mechanics.

Virtual Learning Environment for Interactive Engagement with Advanced Quantum Mechanics

ERIC Educational Resources Information Center

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

2016-01-01

A virtual learning environment can engage university students in the learning process in ways that the traditional lectures and lab formats cannot. We present our virtual learning environment "StudentResearcher," which incorporates simulations, multiple-choice quizzes, video lectures, and gamification into a learning path for quantum…

DOE Office of Scientific and Technical Information (OSTI.GOV)

Strubbe, David

Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the pseudopotential approximation.

COMPARATIVE DOCKING STUDIES OF THE BINDING OF POLYCYCLIC AROMATIC HYDROCARBONS TO THE ESTROGEN RECEPTOR

EPA Science Inventory

The interactions of several PAHs, and some of their possible metabolites, with the ligand binding domain of the estrogen receptor have been examined using molecular docking and quantum mechanical methods. The geometries of the PAHs were optimized at the Hartree-Fock level and the...

Quantum mechanical effects of topological origin

NASA Technical Reports Server (NTRS)

Duru, I. H.

1993-01-01

Following a brief review of the original Casimir and Aharonov-Bohm effects, some other effects of similar natures are mentioned. A Casimir interaction between AB fluxes is presented. Possible realizations of the Casimir effects for massive charged fields in solid state structures and a new AB effect for photons are suggested.

Quantum mechanics study of repulsive π-π interaction and flexibility of phenyl moiety in the iron azodioxide complex

NASA Astrophysics Data System (ADS)

Liu, Yuemin; Liu, Yucheng; Murru, Siva; Tzeng, Nianfeng; Srivastava, Radhey S.

2015-10-01

In this study, repulsive π-π interactions within iron azodioxide complex Fe[Ph(O)NN(O)Ph]3 were quantum mechanically characterized using DFT, MP2 and CCSD(T) methods. Flexibility of six phenyl moieties in this complex structure was also investigated by structural optimization approach using the DFT methods. Our MP2 and CCSD(T) calculations of the closest pair provided interaction energy of 6.62 and 8.29 kcal/mol respectively, which indicate a strongest repulsion among these intra-molecular π-π interactions. Interaction energy of the particular π-π pair calculated from 24 hybrid DFT methods ranges from 4.56 kcal/mol from BHandH method to 15.15 kcal/mol from O3LYP method. Cares should be exercised when interpreting interaction energy and geometry optimization from DFT simulation of systems containing π-π interaction. Comparison between the DFT results and the benchmark CCSD(T) results shows that the DFT calculations of π-π interaction are reasonable but still need to be interpreted with caution. Furthermore, MP2 interaction energy of -44.69 kcal/mol between two substituted π systems/phenyl rings Ph(O)N-moieties suggested that above energetically unfavorable π-π interaction can be compensated by the covalent bond N-N in a single ligand Ph(O)NN(O)Ph, which allows for a reasonable stability across the complex molecules. Optimizations of the entire complex molecule using B3LYP and M06HF methods produced a large variation of π-π distances and orientations, which implied that the complex molecule may perform catalysis at room temperature.

The direct reaction field hamiltonian: Analysis of the dispersion term and application to the water dimer

NASA Astrophysics Data System (ADS)

Thole, B. T.; Van Duijnen, P. Th.

1982-10-01

The induction and dispersion terms obtained from quantum-mechanical calculations with a direct reaction field hamiltonian are compared to second order perturbation theory expressions. The dispersion term is shown to give an upper bound which is a generalization of Alexander's upper bound. The model is illustrated by a calculation on the interactions in the water dimer. The long range Coulomb, induction and dispersion interactions are reasonably reproduced.

Sorption interactions between ethylene glycol and carbon nanotubes

NASA Astrophysics Data System (ADS)

Butyrskaya, E. V.; Belyakova, N. V.; Nechaeva, L. S.; Shaposhnik, V. A.; Selemenev, V. F.

2017-03-01

The adsorption of ethylene glycol by carbon nanoparticles is studied. Carbon nanoparticles with the highest affinity to ethylene glycol are identified, and an adsorption isotherm is constructed. Based on quantum chemical calculations of the energies of interaction between the sorbate and nanotubes with (4,4) and (6,6) chirality, a change in mechanism is revealed upon the monomolecular adsorption of ethylene glycol on carbon nanotubes, and the adsorption isotherm is thus interpreted.

Pulsed quantum optomechanics

PubMed Central

Vanner, M. R.; Pikovski, I.; Cole, G. D.; Kim, M. S.; Brukner, Č.; Hammerer, K.; Milburn, G. J.; Aspelmeyer, M.

2011-01-01

Studying mechanical resonators via radiation pressure offers a rich avenue for the exploration of quantum mechanical behavior in a macroscopic regime. However, quantum state preparation and especially quantum state reconstruction of mechanical oscillators remains a significant challenge. Here we propose a scheme to realize quantum state tomography, squeezing, and state purification of a mechanical resonator using short optical pulses. The scheme presented allows observation of mechanical quantum features despite preparation from a thermal state and is shown to be experimentally feasible using optical microcavities. Our framework thus provides a promising means to explore the quantum nature of massive mechanical oscillators and can be applied to other systems such as trapped ions. PMID:21900608

Violation of the second law of thermodynamics in the quantum microworld

NASA Astrophysics Data System (ADS)

Čápek, V.; Bok, J.

2001-02-01

One of the previously reported linear models of open quantum systems (interacting with a single thermal bath but otherwise not aided from outside) endowed with the faculty of spontaneous self-organization challenging standard thermodynamics is reconstructed here. It is then able to produce, in a cyclic manner, a useful (this time mechanical) work at the cost of just thermal energy in the bath whose quanta get properly in-phased. This means perpetuum mobile of the second kind explicitly violating the second law in its Thomson formulation. No approximations can be made responsible for the effect as a special scaling procedure is used that makes the chosen kinetic theory exact. The effect is purely quantum and disappears in the classical limit.

Quantum-SAR Extension of the Spectral-SAR Algorithm. Application to Polyphenolic Anticancer Bioactivity

PubMed Central

Putz, Mihai V.; Putz, Ana-Maria; Lazea, Marius; Ienciu, Luciana; Chiriac, Adrian

2009-01-01

Aiming to assess the role of individual molecular structures in the molecular mechanism of ligand-receptor interaction correlation analysis, the recent Spectral-SAR approach is employed to introduce the Quantum-SAR (QuaSAR) “wave” and “conversion factor” in terms of difference between inter-endpoint inter-molecular activities for a given set of compounds; this may account for inter-conversion (metabolization) of molecular (concentration) effects while indicating the structural (quantum) based influential/detrimental role on bio-/eco- effect in a causal manner rather than by simple inspection of measured values; the introduced QuaSAR method is then illustrated for a study of the activity of a series of flavonoids on breast cancer resistance protein. PMID:19399244

Statistical mechanics of the cluster Ising model

NASA Astrophysics Data System (ADS)

Smacchia, Pietro; Amico, Luigi; Facchi, Paolo; Fazio, Rosario; Florio, Giuseppe; Pascazio, Saverio; Vedral, Vlatko

2011-08-01

We study a Hamiltonian system describing a three-spin-1/2 clusterlike interaction competing with an Ising-like antiferromagnetic interaction. We compute free energy, spin-correlation functions, and entanglement both in the ground and in thermal states. The model undergoes a quantum phase transition between an Ising phase with a nonvanishing magnetization and a cluster phase characterized by a string order. Any two-spin entanglement is found to vanish in both quantum phases because of a nontrivial correlation pattern. Nevertheless, the residual multipartite entanglement is maximal in the cluster phase and dependent on the magnetization in the Ising phase. We study the block entropy at the critical point and calculate the central charge of the system, showing that the criticality of the system is beyond the Ising universality class.

Microscopic theory of multiple-phonon-mediated dephasing and relaxation of quantum dots near a photonic band gap

NASA Astrophysics Data System (ADS)

Roy, Chiranjeeb; John, Sajeev

2010-02-01

We derive a quantum theory of the role of acoustic and optical phonons in modifying the optical absorption line shape, polarization dynamics, and population dynamics of a two-level atom (quantum dot) in the “colored” electromagnetic vacuum of a photonic band-gap (PBG) material. This is based on a microscopic Hamiltonian describing both radiative and vibrational processes quantum mechanically. We elucidate the extent to which phonon-assisted decay limits the lifetime of a single photon-atom bound state and derive the modified spontaneous emission dynamics due to coupling to various phonon baths. We demonstrate that coherent interaction with undamped phonons can lead to an enhanced lifetime of a photon-atom bound state in a PBG. This results in reduction of the steady-state atomic polarization but an increase in the fractionalized upper state population in the photon-atom bound state. We demonstrate, on the other hand, that the lifetime of the photon-atom bound state in a PBG is limited by the lifetime of phonons due to lattice anharmonicities (breakup of phonons into lower energy phonons) and purely nonradiative decay. We also derive the modified polarization decay and dephasing rates in the presence of such damping. This leads to a microscopic, quantum theory of the optical absorption line shapes. Our model and formalism provide a starting point for describing dephasing and relaxation in the presence of external coherent fields and multiple quantum dot interactions in electromagnetic reservoirs with radiative memory effects.

Does ℏ play a role in multidimensional spectroscopy? Reduced hierarchy equations of motion approach to molecular vibrations.

PubMed

Sakurai, Atsunori; Tanimura, Yoshitaka

2011-04-28

To investigate the role of quantum effects in vibrational spectroscopies, we have carried out numerically exact calculations of linear and nonlinear response functions for an anharmonic potential system nonlinearly coupled to a harmonic oscillator bath. Although one cannot carry out the quantum calculations of the response functions with full molecular dynamics (MD) simulations for a realistic system which consists of many molecules, it is possible to grasp the essence of the quantum effects on the vibrational spectra by employing a model Hamiltonian that describes an intra- or intermolecular vibrational motion in a condensed phase. The present model fully includes vibrational relaxation, while the stochastic model often used to simulate infrared spectra does not. We have employed the reduced quantum hierarchy equations of motion approach in the Wigner space representation to deal with nonperturbative, non-Markovian, and nonsecular system-bath interactions. Taking the classical limit of the hierarchy equations of motion, we have obtained the classical equations of motion that describe the classical dynamics under the same physical conditions as in the quantum case. By comparing the classical and quantum mechanically calculated linear and multidimensional spectra, we found that the profiles of spectra for a fast modulation case were similar, but different for a slow modulation case. In both the classical and quantum cases, we identified the resonant oscillation peak in the spectra, but the quantum peak shifted to the red compared with the classical one if the potential is anharmonic. The prominent quantum effect is the 1-2 transition peak, which appears only in the quantum mechanically calculated spectra as a result of anharmonicity in the potential or nonlinearity of the system-bath coupling. While the contribution of the 1-2 transition is negligible in the fast modulation case, it becomes important in the slow modulation case as long as the amplitude of the frequency fluctuation is small. Thus, we observed a distinct difference between the classical and quantum mechanically calculated multidimensional spectra in the slow modulation case where spectral diffusion plays a role. This fact indicates that one may not reproduce the experimentally obtained multidimensional spectrum for high-frequency vibrational modes based on classical molecular dynamics simulations if the modulation that arises from surrounding molecules is weak and slow. A practical way to overcome the difference between the classical and quantum simulations was discussed.

Interacting lattice systems with quantum dissipation: A quantum Monte Carlo study

NASA Astrophysics Data System (ADS)

Yan, Zheng; Pollet, Lode; Lou, Jie; Wang, Xiaoqun; Chen, Yan; Cai, Zi

2018-01-01

Quantum dissipation arises when a large system can be split in a quantum system and an environment to which the energy of the former flows. Understanding the effect of dissipation on quantum many-body systems is of particular importance due to its potential relationship with quantum information. We propose a conceptually simple approach to introduce dissipation into interacting quantum systems in a thermodynamical context, in which every site of a one-dimensional (1D) lattice is coupled off-diagonally to its own bath. The interplay between quantum dissipation and interactions gives rise to counterintuitive interpretations such as a compressible zero-temperature state with spontaneous discrete symmetry breaking and a thermal phase transition in a 1D dissipative quantum many-body system as revealed by quantum Monte Carlo path-integral simulations.

Pilot-Wave Hydrodynamics

NASA Astrophysics Data System (ADS)

Bush, John W. M.

2015-01-01

Yves Couder, Emmanuel Fort, and coworkers recently discovered that a millimetric droplet sustained on the surface of a vibrating fluid bath may self-propel through a resonant interaction with its own wave field. This article reviews experimental evidence indicating that the walking droplets exhibit certain features previously thought to be exclusive to the microscopic, quantum realm. It then reviews theoretical descriptions of this hydrodynamic pilot-wave system that yield insight into the origins of its quantum-like behavior. Quantization arises from the dynamic constraint imposed on the droplet by its pilot-wave field, and multimodal statistics appear to be a feature of chaotic pilot-wave dynamics. I attempt to assess the potential and limitations of this hydrodynamic system as a quantum analog. This fluid system is compared to quantum pilot-wave theories, shown to be markedly different from Bohmian mechanics and more closely related to de Broglie's original conception of quantum dynamics, his double-solution theory, and its relatively recent extensions through researchers in stochastic electrodynamics.

Generation of single photons with highly tunable wave shape from a cold atomic ensemble

PubMed Central

Farrera, Pau; Heinze, Georg; Albrecht, Boris; Ho, Melvyn; Chávez, Matías; Teo, Colin; Sangouard, Nicolas; de Riedmatten, Hugues

2016-01-01

The generation of ultra-narrowband, pure and storable single photons with widely tunable wave shape is an enabling step toward hybrid quantum networks requiring interconnection of remote disparate quantum systems. It allows interaction of quantum light with several material systems, including photonic quantum memories, single trapped ions and opto-mechanical systems. Previous approaches have offered a limited tuning range of the photon duration of at most one order of magnitude. Here we report on a heralded single photon source with controllable emission time based on a cold atomic ensemble, which can generate photons with temporal durations varying over three orders of magnitude up to 10 μs without a significant change of the readout efficiency. We prove the nonclassicality of the emitted photons, show that they are emitted in a pure state, and demonstrate that ultra-long photons with nonstandard wave shape can be generated, which are ideally suited for several quantum information tasks. PMID:27886166

Polarized electron beams elastically scattered by atoms as a tool for testing fundamental predictions of quantum mechanics.

PubMed

Dapor, Maurizio

2018-03-29

Quantum information theory deals with quantum noise in order to protect physical quantum bits (qubits) from its effects. A single electron is an emblematic example of a qubit, and today it is possible to experimentally produce polarized ensembles of electrons. In this paper, the theory of the polarization of electron beams elastically scattered by atoms is briefly summarized. Then the POLARe program suite, a set of computer programs aimed at the calculation of the spin-polarization parameters of electron beams elastically interacting with atomic targets, is described. Selected results of the program concerning Ar, Kr, and Xe atoms are presented together with the comparison with experimental data about the Sherman function for low kinetic energy of the incident electrons (1.5eV-350eV). It is demonstrated that the quantum-relativistic theory of the polarization of electron beams elastically scattered by atoms is in good agreement with experimental data down to energies smaller than a few eV.

Vibrations used to talk to quantum circuits

NASA Astrophysics Data System (ADS)

Cho, Adrian

2018-03-01

The budding discipline of quantum acoustics could shake up embryonic quantum computers. Such machines run by flipping quantum bits, or qubits, that can be set not only to zero or one, but, bizarrely, to zero and one at the same time. The most advanced qubits are circuits made of superconducting metal, and to control or read out a qubit, researchers make it interact with a microwave resonator—typically a strip of metal on the qubit chip or a finger-size cavity surrounding it—which rings with microwave photons like an organ pipe rings with sound. But some physicists see advantages to replacing the microwave resonator with a mechanical one that rings with quantized vibrations, or phonons. A well-designed acoustic resonator could ring longer than a microwave one does and could be far smaller, enabling researchers to produce more compact technologies. But first scientists must gain quantum control over vibrations. And several groups are on the cusp of doing that, as they reported at a recent meeting.

Localization in quantum field theory

NASA Astrophysics Data System (ADS)

Balachandran, A. P.

In non-relativistic quantum mechanics, Born’s principle of localization is as follows: For a single particle, if a wave function ψK vanishes outside a spatial region K, it is said to be localized in K. In particular, if a spatial region K‧ is disjoint from K, a wave function ψK‧ localized in K‧ is orthogonal to ψK. Such a principle of localization does not exist compatibly with relativity and causality in quantum field theory (QFT) (Newton and Wigner) or interacting point particles (Currie, Jordan and Sudarshan). It is replaced by symplectic localization of observables as shown by Brunetti, Guido and Longo, Schroer and others. This localization gives a simple derivation of the spin-statistics theorem and the Unruh effect, and shows how to construct quantum fields for anyons and for massless particles with “continuous” spin. This review outlines the basic principles underlying symplectic localization and shows or mentions its deep implications. In particular, it has the potential to affect relativistic quantum information theory and black hole physics.

New insights on emergence from the perspective of weak values and dynamical non-locality

NASA Astrophysics Data System (ADS)

Tollaksen, Jeff

2014-04-01

In this article, we will examine new fundamental aspects of "emergence" and "information" using novel approaches to quantum mechanics which originated from the group around Aharonov. The two-state vector formalism provides a complete description of pre- and post-selected quantum systems and has uncovered a host of new quantum phenomena which were previously hidden. The most important feature is that any weak coupling to a pre- and post-selected system is effectively a coupling to a "weak value" which is given by a simple expression depending on the two-state vector. In particular, weak values, are the outcomes of so called "weak measurements" which have recently become a very powerful tool for ultra-sensitive measurements. Using weak values, we will show how to separate a particle from its properties, not unlike the Cheshire cat story: "Well! I've often seen a cat without a grin," thought Alice; "but a grin without a cat! It's the most curious thing I ever saw in all my life!" Next, we address the question whether the physics on different scales "emerges" from quantum mechanics or whether the laws of physics at those scales are fundamental. We show that the classical limit of quantum mechanics is a far more complicated issue; it is in fact dramatically more involved and it requires a complete revision of all our intuitions. The revised intuitions can then serve as a guide to finding novel quantum effects. Next we show that novel experimental aspects of contextuality can be demonstrated with weak measurements and these suggest new restrictions on hidden variable approaches. Next we emphasize that the most important implication of the Aharonov-Bohm effect is the existence of non-local interactions which do not violate causality. Finally, we review some generalizations of quantum mechanics and their implications for "emergence" and "information." First, we review an alternative approach to quantum evolution in which each moment of time is viewed as a new "universe" and time evolution is given by correlations between different moments. Next, we present a new solution to the measurement problem involving future boundary conditions placed on the universe as a whole. Finally, we introduce another fundamental approach to quantum evolution which allows for tremendous richness in the types of allowable Hamiltonians.

Quantum phases for point-like charged particles and for electrically neutral dipoles in an electromagnetic field

NASA Astrophysics Data System (ADS)

Kholmetskii, A. L.; Missevitch, O. V.; Yarman, T.

2018-05-01

We point out that the known quantum phases for an electric/magnetic dipole moving in an electromagnetic (EM) field must be presented as the superposition of more fundamental quantum phases emerging for elementary charges. Using this idea, we find two new fundamental quantum phases for point-like charges, next to the known electric and magnetic Aharonov-Bohm (A-B) phases, named by us as the complementary electric and magnetic phases, correspondingly. We further demonstrate that these new phases can indeed be derived via the Schrödinger equation for a particle in an EM field, where however the operator of momentum is re-defined via the replacement of the canonical momentum of particle by the sum of its mechanical momentum and interactional field momentum for a system "charged particle and a macroscopic source of EM field". The implications of the obtained results are discussed.

Quantum chaos in the Heisenberg spin chain: The effect of Dzyaloshinskii-Moriya interaction.

PubMed

Vahedi, J; Ashouri, A; Mahdavifar, S

2016-10-01

Using one-dimensional spin-1/2 systems as prototypes of quantum many-body systems, we study the emergence of quantum chaos. The main purpose of this work is to answer the following question: how the spin-orbit interaction, as a pure quantum interaction, may lead to the onset of quantum chaos? We consider the three integrable spin-1/2 systems: the Ising, the XX, and the XXZ limits and analyze whether quantum chaos develops or not after the addition of the Dzyaloshinskii-Moriya interaction. We find that depending on the strength of the anisotropy parameter, the answer is positive for the XXZ and Ising models, whereas no such evidence is observed for the XX model. We also discuss the relationship between quantum chaos and thermalization.

Multiple quantum coherence spectroscopy.

PubMed

Mathew, Nathan A; Yurs, Lena A; Block, Stephen B; Pakoulev, Andrei V; Kornau, Kathryn M; Wright, John C

2009-08-20

Multiple quantum coherences provide a powerful approach for studies of complex systems because increasing the number of quantum states in a quantum mechanical superposition state increases the selectivity of a spectroscopic measurement. We show that frequency domain multiple quantum coherence multidimensional spectroscopy can create these superposition states using different frequency excitation pulses. The superposition state is created using two excitation frequencies to excite the symmetric and asymmetric stretch modes in a rhodium dicarbonyl chelate and the dynamic Stark effect to climb the vibrational ladders involving different overtone and combination band states. A monochromator resolves the free induction decay of different coherences comprising the superposition state. The three spectral dimensions provide the selectivity required to observe 19 different spectral features associated with fully coherent nonlinear processes involving up to 11 interactions with the excitation fields. The different features act as spectroscopic probes of the diagonal and off-diagonal parts of the molecular potential energy hypersurface. This approach can be considered as a coherent pump-probe spectroscopy where the pump is a series of excitation pulses that prepares a multiple quantum coherence and the probe is another series of pulses that creates the output coherence.

Emerging interpretations of quantum mechanics and recent progress in quantum measurement

NASA Astrophysics Data System (ADS)

Clarke, M. L.

2014-01-01

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

Transfer of Learning in Quantum Mechanics

NASA Astrophysics Data System (ADS)

Singh, Chandralekha

2005-09-01

We investigate the difficulties that undergraduate students in quantum mechanics courses have in transferring learning from previous courses or within the same course from one context to another by administering written tests and conducting individual interviews. Quantum mechanics is abstract and its paradigm is very different from the classical one. A good grasp of the principles of quantum mechanics requires creating and organizing a knowledge structure consistent with the quantum postulates. Previously learned concepts such as the principle of superposition and probability can be useful in quantum mechanics if students are given opportunity to build associations between new and prior knowledge. We also discuss the need for better alignment between quantum mechanics and modern physics courses taken previously because semi-classical models can impede internalization of the quantum paradigm in more advanced courses.

A molecular model for ice nucleation and growth, attachment 1

NASA Technical Reports Server (NTRS)

Plummer, P. L. M.

1981-01-01

The quantum mechanical technique is used to study ionic, configurational, and impurity defects in the ice surface. In addition to static calculations of the energetics of the water monomer-ice surface interactions, molecular dynamics studies were initiated. The calculations of the monomer-ice surface interaction, molecular dynamics studies were initiated. The calculations of monomer-ice surface interactions indicate that many adsorption sites exist on the ice surfaces and that the barriers between bonding sites are relatively low. Bonding on the prism face of ice is preferentially above lattice sites.

Generating giant and tunable nonlinearity in a macroscopic mechanical resonator from a single chemical bond

NASA Astrophysics Data System (ADS)

Huang, Pu; Zhou, Jingwei; Zhang, Liang; Hou, Dong; Lin, Shaochun; Deng, Wen; Meng, Chao; Duan, Changkui; Ju, Chenyong; Zheng, Xiao; Xue, Fei; Du, Jiangfeng

2016-05-01

Nonlinearity in macroscopic mechanical systems may lead to abundant phenomena for fundamental studies and potential applications. However, it is difficult to generate nonlinearity due to the fact that macroscopic mechanical systems follow Hooke's law and respond linearly to external force, unless strong drive is used. Here we propose and experimentally realize high cubic nonlinear response in a macroscopic mechanical system by exploring the anharmonicity in chemical bonding interactions. We demonstrate the high tunability of nonlinear response by precisely controlling the chemical bonding interaction, and realize, at the single-bond limit, a cubic elastic constant of 1 × 1020 N m-3. This enables us to observe the resonator's vibrational bi-states transitions driven by the weak Brownian thermal noise at 6 K. This method can be flexibly applied to a variety of mechanical systems to improve nonlinear responses, and can be used, with further improvements, to explore macroscopic quantum mechanics.

Nuclear quantum effects in water exchange around lithium and fluoride ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wilkins, David M.; Manolopoulos, David E.; Dang, Liem X.

2015-02-14

We employ classical and ring polymer molecular dynamics simulations to study the effect of nuclear quantum fluctuations on the structure and the water exchange dynamics of aqueous solutions of lithium and fluoride ions. While we obtain reasonably good agreement with experimental data for solutions of lithium by augmenting the Coulombic interactions between the ion and the water molecules with a standard Lennard-Jones ion-oxygen potential, the same is not true for solutions of fluoride, for which we find that a potential with a softer repulsive wall gives much better agreement. A small degree of destabilization of the first hydration shell ismore » found in quantum simulations of both ions when compared with classical simulations, with the shell becoming less sharply defined and the mean residence time of the water molecules in the shell decreasing. In line with these modest differences, we find that the mechanisms of the exchange processes are unaffected by quantization, so a classical description of these reactions gives qualitatively correct and quantitatively reasonable results. We also find that the quantum effects in solutions of lithium are larger than in solutions of fluoride. This is partly due to the stronger interaction of lithium with water molecules, partly due to the lighter mass of lithium and partly due to competing quantum effects in the hydration of fluoride, which are absent in the hydration of lithium.« less

Evolution of quantum-like modeling in decision making processes

NASA Astrophysics Data System (ADS)

Khrennikova, Polina

2012-12-01

The application of the mathematical formalism of quantum mechanics to model behavioral patterns in social science and economics is a novel and constantly emerging field. The aim of the so called 'quantum like' models is to model the decision making processes in a macroscopic setting, capturing the particular 'context' in which the decisions are taken. Several subsequent empirical findings proved that when making a decision people tend to violate the axioms of expected utility theory and Savage's Sure Thing principle, thus violating the law of total probability. A quantum probability formula was devised to describe more accurately the decision making processes. A next step in the development of QL-modeling in decision making was the application of Schrödinger equation to describe the evolution of people's mental states. A shortcoming of Schrödinger equation is its inability to capture dynamics of an open system; the brain of the decision maker can be regarded as such, actively interacting with the external environment. Recently the master equation, by which quantum physics describes the process of decoherence as the result of interaction of the mental state with the environmental 'bath', was introduced for modeling the human decision making. The external environment and memory can be referred to as a complex 'context' influencing the final decision outcomes. The master equation can be considered as a pioneering and promising apparatus for modeling the dynamics of decision making in different contexts.

Covalent intermolecular interaction of the nitric oxide dimer (NO)2

NASA Astrophysics Data System (ADS)

Zhang, Hui; Zheng, Gui-Li; Lv, Gang; Geng, Yi-Zhao; Ji, Qing

2015-09-01

Covalent bonds arise from the overlap of the electronic clouds in the internucleus region, which is a pure quantum effect and cannot be obtained in any classical way. If the intermolecular interaction is of covalent character, the result from direct applications of classical simulation methods to the molecular system would be questionable. Here, we analyze the special intermolecular interaction between two NO molecules based on quantum chemical calculation. This weak intermolecular interaction, which is of covalent character, is responsible for the formation of the NO dimer, (NO)2, in its most stable conformation, a cis conformation. The natural bond orbital (NBO) analysis gives an intuitive illustration of the formation of the dimer bonding and antibonding orbitals concomitant with the breaking of the π bonds with bond order 0.5 of the monomers. The dimer bonding is counteracted by partially filling the antibonding dimer orbital and the repulsion between those fully or nearly fully occupied nonbonding dimer orbitals that make the dimer binding rather weak. The direct molecular mechanics (MM) calculation with the UFF force fields predicts a trans conformation as the most stable state, which contradicts the result of quantum mechanics (QM). The lesson from the investigation of this special system is that for the case where intermolecular interaction is of covalent character, a specific modification of the force fields of the molecular simulation method is necessary. Project supported by the National Natural Science Foundation of China (Grant Nos. 90403007 and 10975044), the Key Subject Construction Project of Hebei Provincial Universities, China, the Research Project of Hebei Education Department, China (Grant Nos. Z2012067 and Z2011133), the National Natural Science Foundation of China (Grant No. 11147103), and the Open Project Program of State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, China (Grant No. Y5KF211CJ1).

Quantum state detection and state preparation based on cavity-enhanced nonlinear interaction of atoms with single photon

NASA Astrophysics Data System (ADS)

Hosseini, Mahdi

Our ability to engineer quantum states of light and matter has significantly advanced over the past two decades, resulting in the production of both Gaussian and non-Gaussian optical states. The resulting tailored quantum states enable quantum technologies such as quantum optical communication, quantum sensing as well as quantum photonic computation. The strong nonlinear light-atom interaction is the key to deterministic quantum state preparation and quantum photonic processing. One route to enhancing the usually weak nonlinear light-atom interactions is to approach the regime of cavity quantum electrodynamics (cQED) interaction by means of high finesse optical resonators. I present results from the MIT experiment of large conditional cross-phase modulation between a signal photon, stored inside an atomic quantum memory, and a control photon that traverses a high-finesse optical cavity containing the atomic memory. I also present a scheme to probabilistically change the amplitude and phase of a signal photon qubit to, in principle, arbitrary values by postselection on a control photon that has interacted with that state. Notably, small changes of the control photon polarization measurement basis by few degrees can substantially change the amplitude and phase of the signal state. Finally, I present our ongoing effort at Purdue to realize similar peculiar quantum phenomena at the single photon level on chip scale photonic systems.

The Model of Complex Structure of Quark

NASA Astrophysics Data System (ADS)

Liu, Rongwu

2017-09-01

In Quantum Chromodynamics, quark is known as a kind of point-like fundamental particle which carries mass, charge, color, and flavor, strong interaction takes place between quarks by means of exchanging intermediate particles-gluons. An important consequence of this theory is that, strong interaction is a kind of short-range force, and it has the features of ``asymptotic freedom'' and ``quark confinement''. In order to reveal the nature of strong interaction, the ``bag'' model of vacuum and the ``string'' model of string theory were proposed in the context of quantum mechanics, but neither of them can provide a clear interaction mechanism. This article formulates a new mechanism by proposing a model of complex structure of quark, it can be outlined as follows: (1) Quark (as well as electron, etc) is a kind of complex structure, it is composed of fundamental particle (fundamental matter mass and electricity) and fundamental volume field (fundamental matter flavor and color) which exists in the form of limited volume; fundamental particle lies in the center of fundamental volume field, forms the ``nucleus'' of quark. (2) As static electric force, the color field force between quarks has classical form, it is proportional to the square of the color quantity carried by each color field, and inversely proportional to the area of cross section of overlapping color fields which is along force direction, it has the properties of overlap, saturation, non-central, and constant. (3) Any volume field undergoes deformation when interacting with other volume field, the deformation force follows Hooke's law. (4) The phenomena of ``asymptotic freedom'' and ``quark confinement'' are the result of color field force and deformation force.

Quantum thermodynamic cycles and quantum heat engines. II.

PubMed

Quan, H T

2009-04-01

We study the quantum-mechanical generalization of force or pressure, and then we extend the classical thermodynamic isobaric process to quantum-mechanical systems. Based on these efforts, we are able to study the quantum version of thermodynamic cycles that consist of quantum isobaric processes, such as the quantum Brayton cycle and quantum Diesel cycle. We also consider the implementation of the quantum Brayton cycle and quantum Diesel cycle with some model systems, such as single particle in a one-dimensional box and single-mode radiation field in a cavity. These studies lay the microscopic (quantum-mechanical) foundation for Szilard-Zurek single-molecule engine.

Network geometry with flavor: From complexity to quantum geometry

NASA Astrophysics Data System (ADS)

Bianconi, Ginestra; Rahmede, Christoph

2016-03-01

Network geometry is attracting increasing attention because it has a wide range of applications, ranging from data mining to routing protocols in the Internet. At the same time advances in the understanding of the geometrical properties of networks are essential for further progress in quantum gravity. In network geometry, simplicial complexes describing the interaction between two or more nodes play a special role. In fact these structures can be used to discretize a geometrical d -dimensional space, and for this reason they have already been widely used in quantum gravity. Here we introduce the network geometry with flavor s =-1 ,0 ,1 (NGF) describing simplicial complexes defined in arbitrary dimension d and evolving by a nonequilibrium dynamics. The NGF can generate discrete geometries of different natures, ranging from chains and higher-dimensional manifolds to scale-free networks with small-world properties, scale-free degree distribution, and nontrivial community structure. The NGF admits as limiting cases both the Bianconi-Barabási models for complex networks, the stochastic Apollonian network, and the recently introduced model for complex quantum network manifolds. The thermodynamic properties of NGF reveal that NGF obeys a generalized area law opening a new scenario for formulating its coarse-grained limit. The structure of NGF is strongly dependent on the dimensionality d . In d =1 NGFs grow complex networks for which the preferential attachment mechanism is necessary in order to obtain a scale-free degree distribution. Instead, for NGF with dimension d >1 it is not necessary to have an explicit preferential attachment rule to generate scale-free topologies. We also show that NGF admits a quantum mechanical description in terms of associated quantum network states. Quantum network states evolve by a Markovian dynamics and a quantum network state at time t encodes all possible NGF evolutions up to time t . Interestingly the NGF remains fully classical but its statistical properties reveal the relation to its quantum mechanical description. In fact the δ -dimensional faces of the NGF have generalized degrees that follow either the Fermi-Dirac, Boltzmann, or Bose-Einstein statistics depending on the flavor s and the dimensions d and δ .

Network geometry with flavor: From complexity to quantum geometry.

PubMed

Bianconi, Ginestra; Rahmede, Christoph

2016-03-01

Network geometry is attracting increasing attention because it has a wide range of applications, ranging from data mining to routing protocols in the Internet. At the same time advances in the understanding of the geometrical properties of networks are essential for further progress in quantum gravity. In network geometry, simplicial complexes describing the interaction between two or more nodes play a special role. In fact these structures can be used to discretize a geometrical d-dimensional space, and for this reason they have already been widely used in quantum gravity. Here we introduce the network geometry with flavor s=-1,0,1 (NGF) describing simplicial complexes defined in arbitrary dimension d and evolving by a nonequilibrium dynamics. The NGF can generate discrete geometries of different natures, ranging from chains and higher-dimensional manifolds to scale-free networks with small-world properties, scale-free degree distribution, and nontrivial community structure. The NGF admits as limiting cases both the Bianconi-Barabási models for complex networks, the stochastic Apollonian network, and the recently introduced model for complex quantum network manifolds. The thermodynamic properties of NGF reveal that NGF obeys a generalized area law opening a new scenario for formulating its coarse-grained limit. The structure of NGF is strongly dependent on the dimensionality d. In d=1 NGFs grow complex networks for which the preferential attachment mechanism is necessary in order to obtain a scale-free degree distribution. Instead, for NGF with dimension d>1 it is not necessary to have an explicit preferential attachment rule to generate scale-free topologies. We also show that NGF admits a quantum mechanical description in terms of associated quantum network states. Quantum network states evolve by a Markovian dynamics and a quantum network state at time t encodes all possible NGF evolutions up to time t. Interestingly the NGF remains fully classical but its statistical properties reveal the relation to its quantum mechanical description. In fact the δ-dimensional faces of the NGF have generalized degrees that follow either the Fermi-Dirac, Boltzmann, or Bose-Einstein statistics depending on the flavor s and the dimensions d and δ.

Interpretation of Quantum Mechanics. A view of our universe

NASA Astrophysics Data System (ADS)

Lindgren, Ingvar

2009-10-01

The interpretation of quantum mechanics has been disputed ever since the advent of the theory in the 1920's. Famous are the discussions over long time between Einstein and Bohr. Einstein refused to accept the so-called Copenhagen interpretation, where the wave function collapses at a measurement and where the outcome of the measurement is essentially accidental (``God does not play dice''). Alternative interpretations have appeared, but the Copenhagen school has dominated the thoughts throughout the decades. One interesting interpretation was formulated in 1957 by Hugh Everett at Princeton, a student of John Wheeler, which abandons the wave-function collapse. In this model the universe is governed entirely by the Schrödinger equation, which does not allow for any collapse. In Everett's model after a measurement the wave function is separated into different branches that do not interact. This model was left unnoticed for long time until Bryce DeWitt took it up in 1970 and termed it ``Many-Worlds Interpretation'', a term that in some sense is misleading. Everett's model is incomplete, and it was later supplemented by the theory of decoherence, which explains how the different branches decouple as a result of the interaction with the environment. This extended model has in recent years gained increased respect, and some believe that it is the only model made available so far that is fully consistent with quantum mechanics. This interpretation can also shed some light on the development of the universe and, in particular, on the so-called Anthropic principle, which puts human beings at the center of the development.

Probability and Locality: Determinism Versus Indeterminism in Quantum Mechanics

NASA Astrophysics Data System (ADS)

Dickson, William Michael

1995-01-01

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

Conceptual Foundations of Quantum Mechanics:. the Role of Evidence Theory, Quantum Sets, and Modal Logic

NASA Astrophysics Data System (ADS)

Resconi, Germano; Klir, George J.; Pessa, Eliano

Recognizing that syntactic and semantic structures of classical logic are not sufficient to understand the meaning of quantum phenomena, we propose in this paper a new interpretation of quantum mechanics based on evidence theory. The connection between these two theories is obtained through a new language, quantum set theory, built on a suggestion by J. Bell. Further, we give a modal logic interpretation of quantum mechanics and quantum set theory by using Kripke's semantics of modal logic based on the concept of possible worlds. This is grounded on previous work of a number of researchers (Resconi, Klir, Harmanec) who showed how to represent evidence theory and other uncertainty theories in terms of modal logic. Moreover, we also propose a reformulation of the many-worlds interpretation of quantum mechanics in terms of Kripke's semantics. We thus show how three different theories — quantum mechanics, evidence theory, and modal logic — are interrelated. This opens, on one hand, the way to new applications of quantum mechanics within domains different from the traditional ones, and, on the other hand, the possibility of building new generalizations of quantum mechanics itself.

TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

NASA Astrophysics Data System (ADS)

Dziedzic, Jacek; Mao, Yuezhi; Shao, Yihan; Ponder, Jay; Head-Gordon, Teresa; Head-Gordon, Martin; Skylaris, Chris-Kriton

2016-09-01

We present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression for the Hamiltonian of the coupled QM/MM system, which we minimize using gradient methods. The QM subsystem is described by the onetep linear-scaling DFT approach, which makes use of strictly localized orbitals expressed in a set of periodic sinc basis functions equivalent to plane waves. The MM subsystem is described by the multipolar, polarizable force field AMOEBA, as implemented in tinker. Distributed multipole analysis is used to obtain, on the fly, a classical representation of the QM subsystem in terms of atom-centered multipoles. This auxiliary representation is used for all polarization interactions between QM and MM, allowing us to treat them on the same footing as in AMOEBA. We validate our method in tests of solute-solvent interaction energies, for neutral and charged molecules, demonstrating the simultaneous optimization of the quantum and classical degrees of freedom. Encouragingly, we find that the inclusion of explicit polarization in the MM part of QM/MM improves the agreement with fully QM calculations.

Reversibility and measurement in quantum computing

NASA Astrophysics Data System (ADS)

Leãao, J. P.

1998-03-01

The relation between computation and measurement at a fundamental physical level is yet to be understood. Rolf Landauer was perhaps the first to stress the strong analogy between these two concepts. His early queries have regained pertinence with the recent efforts to developed realizable models of quantum computers. In this context the irreversibility of quantum measurement appears in conflict with the requirement of reversibility of the overall computation associated with the unitary dynamics of quantum evolution. The latter in turn is responsible for the features of superposition and entanglement which make some quantum algorithms superior to classical ones for the same task in speed and resource demand. In this article we advocate an approach to this question which relies on a model of computation designed to enforce the analogy between the two concepts instead of demarcating them as it has been the case so far. The model is introduced as a symmetrization of the classical Turing machine model and is then carried on to quantum mechanics, first as a an abstract local interaction scheme (symbolic measurement) and finally in a nonlocal noninteractive implementation based on Aharonov-Bohm potentials and modular variables. It is suggested that this implementation leads to the most ubiquitous of quantum algorithms: the Discrete Fourier Transform.

Possible States Theory and Human Destiny in the Cosmos

NASA Astrophysics Data System (ADS)

Thomson, Shelley; Brandenburg, John

Possible States Theory posits a universe of unique objects and unique collections of interactions between them. The interactions are designated the possible states. The states include past, future and possible interactions. The theory concerns the propagation of change in the collections of possible states. Using a few simple assumptions, it becomes possible to generalize about the occurrence of change. The theory is consistent with quantum electrodynamics in a finite and discrete environment; however, in the possible states universe, an interaction does not cause alternative possibilities to disappear. The picture of the universe yielded by the theory differs from the conventional viewpoint in important ways. Past, future and possible states may interact with one another; interactions occur without reference to location in space-time. Given that all possibilities are present, the possible states universe is complete. Per Gšdel's incompleteness theorems, the universe cannot be unambiguously described as information. Many truths, some contradicting each other, can simultaneously exist. The human future already participates in the present, opening possibilities never previously envisaged. To imagine the future, therefore, is to quantum mechanically assemble it. Accordingly, humanity prepares its path to the stars by dreaming of it.

A New Ontological View of the Quantum Measurement Problem

DTIC Science & Technology

2005-06-13

broader issues in the foundations of quantum mechanics as well. In this scenario, a quantum measurement is a nonequilibrium phase transition in a...the foundations of quantum mechan - ics as well. In this scenario a quantum measurement is a non-equilibrium phase transition in a “resonant cavity...ontology, and the probabilistic element is removed from the foundations of quantum mechanics , its apparent presence in the quantum measurement being solely

Absorption, Transmission and Amplification in a Double-Cavity Optomechanical System with Coulomb-Interaction

NASA Astrophysics Data System (ADS)

Geng, H.; Liu, H. D.

2018-04-01

We explore three interesting phenomena in a double-cavity optomechanical system: coherent perfect absorption, coherent perfect transmission and output signal amplification, and find that these phenomena can be realized and controlled by the coulomb-interaction between the dissipative oscillator locates in the cavity and the gain oscillator locates outside. They originate from the efficient hybrid coupling of optical and mechanical modes, and can be used for realizing novel photonic devices in quantum information networks.

Towards A Predictive First Principles Understanding Of Molecular Adsorption On Graphene

DTIC Science & Technology

2016-10-05

used and developed state-of-the-art quantum mechanical methods to make accurate predictions about the interaction strength and adsorption structure...density functional theory, ab initio methods 16.  SECURITY CLASSIFICATION OF: 17.  LIMITATION OF ABSTRACT SAR 18.  NUMBER OF PAGES   11   19a.  NAME OF...important physical properties for a whole class of systems with weak non-covalent interactions, for example those involving the binding between water

Control of electron-lattice interaction in organic nanoclusters

NASA Astrophysics Data System (ADS)

Malyukin, Yu. V.; Gnap, B. A.; Sorokin, A. V.; Yefimova, S. L.

2012-10-01

In this study we demonstrate that the electron-lattice interaction (ELI) could be controlled by changing exciton delocalization length in ordered organic nanoclusters called J-aggregates. Particularly it could be done via the J-aggregates solvate shell manipulation using surfactants. The strong correlation between the J-aggregates luminescence quantum yield and the ELI strength has been reviled that allows us to consider the exciton self-trapping as the main mechanism of the J-aggregates luminescence losses.

Quantum correction to classical gravitational interaction between two polarizable objects

NASA Astrophysics Data System (ADS)

Wu, Puxun; Hu, Jiawei; Yu, Hongwei

2016-12-01

When gravity is quantized, there inevitably exist quantum gravitational vacuum fluctuations which induce quadrupole moments in gravitationally polarizable objects and produce a quantum correction to the classical Newtonian interaction between them. Here, based upon linearized quantum gravity and the leading-order perturbation theory, we study, from a quantum field-theoretic prospect, this quantum correction between a pair of gravitationally polarizable objects treated as two-level harmonic oscillators. We find that the interaction potential behaves like r-11 in the retarded regime and r-10 in the near regime. Our result agrees with what were recently obtained in different approaches. Our study seems to indicate that linearized quantum gravity is robust in dealing with quantum gravitational effects at low energies.

One-Dimensional Oscillator in a Box

ERIC Educational Resources Information Center

Amore, Paolo; Fernandez, Francisco M.

2010-01-01

We discuss a quantum-mechanical model of two particles that interact by means of a harmonic potential and are confined to a one-dimensional box with impenetrable walls. We apply perturbation theory to the cases of different and equal masses and analyse the symmetry of the states in the latter case. We compare the approximate perturbation results…

On harmonic oscillators and their Kemmer relativistic forms

NASA Technical Reports Server (NTRS)

Debergh, Nathalie; Beckers, Jules

1993-01-01

It is shown that Dirac (Kemmer) equations are intimately connected with (para)supercharges coming from (para)supersymmetric quantum mechanics, a nonrelativistic theory. The dimensions of the irreducible representations of Clifford (Kemmer) algebras play a fundamental role in such an analysis. These considerations are illustrated through oscillator like interactions, leading to (para)relativistic oscillators.

WHY DOES 5-METHYL CHRYSENE INTERACT WITH DNA LIKE BOTH A PLANAR AND A NON-PLANAR POLYCYCLIC AROMATIC HYDROCARBON? QUANTUM MECHANICAL STUDIES

EPA Science Inventory

Polycyclic aromatic hydrocarbons are a large class of anthropogenic chemicals found in the environment. Some class members are potent animal carcinogens while other similar class members show little carcinogenic activity. When considering a series of in vitro studies of the int...

COMPARATIVE STUDIES OF THE EFFECT OF POLYCYCLIC AROMATIC HYDROCARBON GEOMETRY ON THE HYDROLYSIS OF DIOL EPOXIDES

EPA Science Inventory

Comparative studies of the effect of polycyclic aromatic hydrocarbon geometry on the hydrolysis of diol epoxides

The interaction of the diol epoxides (DEs) of both planar and non-planar PAHs with water have been examined using quantum mechanical and molecular dynamics. Th...

Quantum-coherent coupling of a mechanical oscillator to an optical cavity mode.

PubMed

Verhagen, E; Deléglise, S; Weis, S; Schliesser, A; Kippenberg, T J

2012-02-01

Optical laser fields have been widely used to achieve quantum control over the motional and internal degrees of freedom of atoms and ions, molecules and atomic gases. A route to controlling the quantum states of macroscopic mechanical oscillators in a similar fashion is to exploit the parametric coupling between optical and mechanical degrees of freedom through radiation pressure in suitably engineered optical cavities. If the optomechanical coupling is 'quantum coherent'--that is, if the coherent coupling rate exceeds both the optical and the mechanical decoherence rate--quantum states are transferred from the optical field to the mechanical oscillator and vice versa. This transfer allows control of the mechanical oscillator state using the wide range of available quantum optical techniques. So far, however, quantum-coherent coupling of micromechanical oscillators has only been achieved using microwave fields at millikelvin temperatures. Optical experiments have not attained this regime owing to the large mechanical decoherence rates and the difficulty of overcoming optical dissipation. Here we achieve quantum-coherent coupling between optical photons and a micromechanical oscillator. Simultaneously, coupling to the cold photon bath cools the mechanical oscillator to an average occupancy of 1.7 ± 0.1 motional quanta. Excitation with weak classical light pulses reveals the exchange of energy between the optical light field and the micromechanical oscillator in the time domain at the level of less than one quantum on average. This optomechanical system establishes an efficient quantum interface between mechanical oscillators and optical photons, which can provide decoherence-free transport of quantum states through optical fibres. Our results offer a route towards the use of mechanical oscillators as quantum transducers or in microwave-to-optical quantum links.

A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers

PubMed Central

Reimers, Jeffrey R.; Panduwinata, Dwi; Visser, Johan; Chin, Yiing; Tang, Chunguang; Goerigk, Lars; Ford, Michael J.; Sintic, Maxine; Sum, Tze-Jing; Coenen, Michiel J. J.; Hendriksen, Bas L. M.; Elemans, Johannes A. A. W.; Hush, Noel S.; Crossley, Maxwell J.

2015-01-01

Modern quantum chemical electronic structure methods typically applied to localized chemical bonding are developed to predict atomic structures and free energies for meso-tetraalkylporphyrin self-assembled monolayer (SAM) polymorph formation from organic solution on highly ordered pyrolytic graphite surfaces. Large polymorph-dependent dispersion-induced substrate−molecule interactions (e.g., −100 kcal mol−1 to −150 kcal mol−1 for tetratrisdecylporphyrin) are found to drive SAM formation, opposed nearly completely by large polymorph-dependent dispersion-induced solvent interactions (70–110 kcal mol−1) and entropy effects (25–40 kcal mol−1 at 298 K) favoring dissolution. Dielectric continuum models of the solvent are used, facilitating consideration of many possible SAM polymorphs, along with quantum mechanical/molecular mechanical and dispersion-corrected density functional theory calculations. These predict and interpret newly measured and existing high-resolution scanning tunnelling microscopy images of SAM structure, rationalizing polymorph formation conditions. A wide range of molecular condensed matter properties at room temperature now appear suitable for prediction and analysis using electronic structure calculations. PMID:26512115

What makes the T c of monolayer FeSe on SrTiO 3 so high: a sign-problem-free quantum Monte Carlo study

DOE PAGES

Li, Zi-Xiang; Wang, Fa; Yao, Hong; ...

2016-04-30

Monolayer FeSe films grown on SrTiO 3 (STO) substrate show superconducting gap-opening temperatures (T c) which are almost an order of magnitude higher than those of the bulk FeSe and are highest among all known Fe-based superconductors. Angle-resolved photoemission spectroscopy observed “replica bands” suggesting the importance of the interaction between FeSe electrons and STO phonons. These facts rejuvenated the quest for T c enhancement mechanisms in iron-based, especially iron-chalcogenide, superconductors. Here, we perform the first numerically-exact sign-problem-free quantum Monte Carlo simulations to iron-based superconductors. We (1) study the electronic pairing mechanism intrinsic to heavily electron doped FeSe films, and (2)more » examine the effects of electron–phonon interaction between FeSe and STO as well as nematic fluctuations on T c. Armed with these results, we return to the question “what makes the T c of monolayer FeSe on SrTiO 3 so high?” in the conclusion and discussions.« less

Higgs transition from a magnetic Coulomb liquid to a ferromagnet in Yb2Ti2O7

PubMed Central

Chang, Lieh-Jeng; Onoda, Shigeki; Su, Yixi; Kao, Ying-Jer; Tsuei, Ku-Ding; Yasui, Yukio; Kakurai, Kazuhisa; Lees, Martin Richard

2012-01-01

In a class of frustrated magnets known as spin ice, magnetic monopoles emerge as classical defects and interact via the magnetic Coulomb law. With quantum-mechanical interactions, these magnetic charges are carried by fractionalized bosonic quasi-particles, spinons, which can undergo Bose–Einstein condensation through a first-order transition via the Higgs mechanism. Here, we report evidence of a Higgs transition from a magnetic Coulomb liquid to a ferromagnet in single-crystal Yb2Ti2O7. Polarized neutron scattering experiments show that the diffuse [111]-rod scattering and pinch-point features, which develop on cooling are suddenly suppressed below TC~0.21 K, where magnetic Bragg peaks and a full depolarization of the neutron spins are observed with thermal hysteresis, indicating a first-order ferromagnetic transition. Our results are explained on the basis of a quantum spin-ice model, whose high-temperature phase is effectively described as a magnetic Coulomb liquid, whereas the ground state shows a nearly collinear ferromagnetism with gapped spin excitations. PMID:22871811

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

NASA Astrophysics Data System (ADS)

Cataloglu, Erdat

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

Theory of the Decoherence Effect in Finite and Infinite Open Quantum Systems Using the Algebraic Approach

NASA Astrophysics Data System (ADS)

Blanchard, Philippe; Hellmich, Mario; Ługiewicz, Piotr; Olkiewicz, Robert

Quantum mechanics is the greatest revision of our conception of the character of the physical world since Newton. Consequently, David Hilbert was very interested in quantum mechanics. He and John von Neumann discussed it frequently during von Neumann's residence in Göttingen. He published in 1932 his book Mathematical Foundations of Quantum Mechanics. In Hilbert's opinion it was the first exposition of quantum mechanics in a mathematically rigorous way. The pioneers of quantum mechanics, Heisenberg and Dirac, neither had use for rigorous mathematics nor much interest in it. Conceptually, quantum theory as developed by Bohr and Heisenberg is based on the positivism of Mach as it describes only observable quantities. It first emerged as a result of experimental data in the form of statistical observations of quantum noise, the basic concept of quantum probability.

Self-consistent field for fragmented quantum mechanical model of large molecular systems.

PubMed

Jin, Yingdi; Su, Neil Qiang; Xu, Xin; Hu, Hao

2016-01-30

Fragment-based linear scaling quantum chemistry methods are a promising tool for the accurate simulation of chemical and biomolecular systems. Because of the coupled inter-fragment electrostatic interactions, a dual-layer iterative scheme is often employed to compute the fragment electronic structure and the total energy. In the dual-layer scheme, the self-consistent field (SCF) of the electronic structure of a fragment must be solved first, then followed by the updating of the inter-fragment electrostatic interactions. The two steps are sequentially carried out and repeated; as such a significant total number of fragment SCF iterations is required to converge the total energy and becomes the computational bottleneck in many fragment quantum chemistry methods. To reduce the number of fragment SCF iterations and speed up the convergence of the total energy, we develop here a new SCF scheme in which the inter-fragment interactions can be updated concurrently without converging the fragment electronic structure. By constructing the global, block-wise Fock matrix and density matrix, we prove that the commutation between the two global matrices guarantees the commutation of the corresponding matrices in each fragment. Therefore, many highly efficient numerical techniques such as the direct inversion of the iterative subspace method can be employed to converge simultaneously the electronic structure of all fragments, reducing significantly the computational cost. Numerical examples for water clusters of different sizes suggest that the method shall be very useful in improving the scalability of fragment quantum chemistry methods. © 2015 Wiley Periodicals, Inc.

A photonic quantum information interface.

PubMed

Tanzilli, S; Tittel, W; Halder, M; Alibart, O; Baldi, P; Gisin, N; Zbinden, H

2005-09-01

Quantum communication requires the transfer of quantum states, or quantum bits of information (qubits), from one place to another. From a fundamental perspective, this allows the distribution of entanglement and the demonstration of quantum non-locality over significant distances. Within the context of applications, quantum cryptography offers a provably secure way to establish a confidential key between distant partners. Photons represent the natural flying qubit carriers for quantum communication, and the presence of telecommunications optical fibres makes the wavelengths of 1,310 nm and 1,550 nm particularly suitable for distribution over long distances. However, qubits encoded into alkaline atoms that absorb and emit at wavelengths around 800 nm have been considered for the storage and processing of quantum information. Hence, future quantum information networks made of telecommunications channels and alkaline memories will require interfaces that enable qubit transfers between these useful wavelengths, while preserving quantum coherence and entanglement. Here we report a demonstration of qubit transfer between photons of wavelength 1,310 nm and 710 nm. The mechanism is a nonlinear up-conversion process, with a success probability of greater than 5 per cent. In the event of a successful qubit transfer, we observe strong two-photon interference between the 710 nm photon and a third photon at 1,550 nm, initially entangled with the 1,310 nm photon, although they never directly interacted. The corresponding fidelity is higher than 98 per cent.

Condensed Matter Theories: Volume 25

NASA Astrophysics Data System (ADS)

Ludeña, Eduardo V.; Bishop, Raymond F.; Iza, Peter

2011-03-01

pt. A. Fermi and Bose fluids, exotic systems. Reemergence of the collective mode in [symbol]He and electron layers / H. M. Bohm ... [et al.]. Dissecting and testing collective and topological scenarios for the quantum critical point / J. W. Clark, V. A. Khodel and M. V. Zverev. Helium on nanopatterned surfaces at finite temperature / E. S. Hernandez ... [et al.]. Towards DFT calculations of metal clusters in quantum fluid matrices / S. A. Chin ... [et al.]. Acoustic band gap formation in metamaterials / D. P. Elford ... [et al.]. Dissipative processes in low density strongly interacting 2D electron systems / D. Neilson. Dynamical spatially resolved response function of finite 1-D nano plasmas / T. Raitza, H. Reinholz and G. Ropke. Renormalized bosons and fermions / K. A. Gernoth and M. L. Ristig. Light clusters in nuclear matter / G. Ropke -- pt. B. Quantum magnets, quantum dynamics and phase transitions. Magnetic ordering of antiferromagnets on a spatially anisotropic triangular lattice / R. F. Bishop ... [et al.]. Thermodynamic detection of quantum phase transitions / M. K. G. Kruse ... [et al.]. The SU(2) semi quantum systems dynamics and thermodynamics / C. M. Sarris and A. N. Proto -- pt. C. Physics of nanosystems and nanotechnology. Quasi-one dimensional fluids that exhibit higher dimensional behavior / S. M. Gatica ... [et al.]. Spectral properties of molecular oligomers. A non-Markovian quantum state diffusion approach / J. Roden, W. T. Strunz and A. Eisfeld. Quantum properties in transport through nanoscopic rings: Charge-spin separation and interference effects / K. Hallberg, J. Rincon and S. Ramasesha. Cooperative localization-delocalization in the high T[symbol] cuprates / J. Ranninger. Thermodynamically stable vortex states in superconducting nanowires / W. M. Wu, M. B. Sobnack and F. V. Kusmartsev.pt. D. Quantum information. Quantum information in optical lattices / A. M. Guzman and M. A. Duenas E. -- pt. E. Theory and applications of molecular dynamics and density functional theory. Exchange-correlation functionals from the identical-particle Ornstein-Zernike equation: Basic formulation and numerical algorithms / R. Cuevas-Saavedra and P. W. Ayers. Features and catalytic properties of RhCu: A review / S. Gonzalez, C. Sousa and F. Illas. Kinetic energy functionals: Exact ones from analytic model wave functions and approximate ones in orbital-free molecular dynamics / V. V. Karasiev ... [et al.]. Numerical analysis of hydrogen storage in carbon nanopores / C. Wexler ... [et al.] -- pt. F. Superconductivity. Generalized Bose-Einstein condensation in superconductivity / M. de Llano. Kohn anomaly energy in conventional superconductors equals twice the energy of the superconducting gap: How and why? / R. Chaudhury and M. P. Das. Collective excitations in superconductors and semiconductors in the presence of a condensed phase / Z. Koinov. Thermal expansion of ferromagnetic superconductors: Possible application to UGe[symbol] / N. Hatayama and R. Konno. Generalized superconducting gap in a Boson-Fermion model / T. A. Mamedov and M. de Llano. Influence of domain walls in the superconductor/ferromagnet proximity effect / E. J. Patino. Spin singlet and triplet superconductivity induced by correlated hopping interactions / L. A. Perez, J. S. Millan and C. Wang -- pt. G. Statistical mechanics, relativistic quantum mechanics. Boltzmann's ergodic hypothesis: A meeting place for two cultures / M. H. Lee. Electron-electron interaction in the non-relativistic limit / F. B. Malik.

The Gtr-Model a Universal Framework for Quantum-Like Measurements

NASA Astrophysics Data System (ADS)

Aerts, Diederik; Bianchi, Massimiliano Sassoli De

We present a very general geometrico-dynamical description of physical or more abstract entities, called the general tension-reduction (GTR) model, where not only states, but also measurement-interactions can be represented, and the associated outcome probabilities calculated. Underlying the model is the hypothesis that indeterminism manifests as a consequence of unavoidable uctuations in the experimental context, in accordance with the hidden-measurements interpretation of quantum mechanics. When the structure of the state space is Hilbertian, and measurements are of the universal kind, i.e., are the result of an average over all possible ways of selecting an outcome, the GTR-model provides the same predictions of the Born rule, and therefore provides a natural completed version of quantum mechanics. However, when the structure of the state space is non-Hilbertian and/or not all possible ways of selecting an outcome are available to be actualized, the predictions of the model generally differ from the quantum ones, especially when sequential measurements are considered. Some paradigmatic examples will be discussed, taken from physics and human cognition. Particular attention will be given to some known psychological effects, like question order effects and response replicability, which we show are able to generate non-Hilbertian statistics. We also suggest a realistic interpretation of the GTR-model, when applied to human cognition and decision, which we think could become the generally adopted interpretative framework in quantum cognition research.

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.

Spin-chain model of a many-body quantum battery

NASA Astrophysics Data System (ADS)

Le, Thao P.; Levinsen, Jesper; Modi, Kavan; Parish, Meera M.; Pollock, Felix A.

2018-02-01

Recently, it has been shown that energy can be deposited on a collection of quantum systems at a rate that scales superextensively. Some of these schemes for quantum batteries rely on the use of global many-body interactions that take the batteries through a correlated shortcut in state space. Here we extend the notion of a quantum battery from a collection of a priori isolated systems to a many-body quantum system with intrinsic interactions. Specifically, we consider a one-dimensional spin chain with physically realistic two-body interactions. We find that the spin-spin interactions can yield an advantage in charging power over the noninteracting case and we demonstrate that this advantage can grow superextensively when the interactions are long ranged. However, we show that, unlike in previous work, this advantage is a mean-field interaction effect that does not involve correlations and that relies on the interactions being intrinsic to the battery.

Modern Quantum Field Theory II - Proceeeings of the International Colloquium

NASA Astrophysics Data System (ADS)

Das, S. R.; Mandal, G.; Mukhi, S.; Wadia, S. R.

1995-08-01

The Table of Contents for the book is as follows: * Foreword * 1. Black Holes and Quantum Gravity * Quantum Black Holes and the Problem of Time * Black Hole Entropy and the Semiclassical Approximation * Entropy and Information Loss in Two Dimensions * Strings on a Cone and Black Hole Entropy (Abstract) * Boundary Dynamics, Black Holes and Spacetime Fluctuations in Dilation Gravity (Abstract) * Pair Creation of Black Holes (Abstract) * A Brief View of 2-Dim. String Theory and Black Holes (Abstract) * 2. String Theory * Non-Abelian Duality in WZW Models * Operators and Correlation Functions in c ≤ 1 String Theory * New Symmetries in String Theory * A Look at the Discretized Superstring Using Random Matrices * The Nested BRST Structure of Wn-Symmetries * Landau-Ginzburg Model for a Critical Topological String (Abstract) * On the Geometry of Wn Gravity (Abstract) * O(d, d) Tranformations, Marginal Deformations and the Coset Construction in WZNW Models (Abstract) * Nonperturbative Effects and Multicritical Behaviour of c = 1 Matrix Model (Abstract) * Singular Limits and String Solutions (Abstract) * BV Algebra on the Moduli Spaces of Riemann Surfaces and String Field Theory (Abstract) * 3. Condensed Matter and Statistical Mechanics * Stochastic Dynamics in a Deposition-Evaporation Model on a Line * Models with Inverse-Square Interactions: Conjectured Dynamical Correlation Functions of the Calogero-Sutherland Model at Rational Couplings * Turbulence and Generic Scale Invariance * Singular Perturbation Approach to Phase Ordering Dynamics * Kinetics of Diffusion-Controlled and Ballistically-Controlled Reactions * Field Theory of a Frustrated Heisenberg Spin Chain * FQHE Physics in Relativistic Field Theories * Importance of Initial Conditions in Determining the Dynamical Class of Cellular Automata (Abstract) * Do Hard-Core Bosons Exhibit Quantum Hall Effect? (Abstract) * Hysteresis in Ferromagnets * 4. Fundamental Aspects of Quantum Mechanics and Quantum Field Theory * Finite Quantum Physics and Noncommutative Geometry * Higgs as Gauge Field and the Standard Model * Canonical Quantisation of an Off-Conformal Theory * Deterministic Quantum Mechanics in One Dimension * Spin-Statistics Relations for Topological Geons in 2+1 Quantum Gravity * Generalized Fock Spaces * Geometrical Expression for Short Distance Singularities in Field Theory * 5. Mathematics and Quantum Field Theory * Knot Invariants from Quantum Field Theories * Infinite Grassmannians and Moduli Spaces of G-Bundles * A Review of an Algebraic Geometry Approach to a Model Quantum Field Theory on a Curve (Abstract) * 6. Integrable Models * Spectral Representation of Correlation Functions in Two-Dimensional Quantum Field Theories * On Various Avatars of the Pasquier Algebra * Supersymmetric Integrable Field Theories and Eight Vertex Free Fermion Models (Abstract) * 7. Lattice Field Theory * From Kondo Model and Strong Coupling Lattice QCD to the Isgur-Wise Function * Effective Confinement from a Logarithmically Running Coupling (Abstract)

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

PubMed

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

2012-06-07

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

Quantum dot in interacting environments

NASA Astrophysics Data System (ADS)

Rylands, Colin; Andrei, Natan

2018-04-01

A quantum impurity attached to an interacting quantum wire gives rise to an array of new phenomena. Using the Bethe Ansatz we solve exactly models describing two geometries of a quantum dot coupled to an interacting quantum wire: a quantum dot that is (i) side coupled and (ii) embedded in a Luttinger liquid. We find the eigenstates and determine the spectrum through the Bethe Ansatz equations. Using this we derive exact expressions for the ground-state dot occupation. The thermodynamics are then studied using the thermodynamics Bethe Ansatz equations. It is shown that at low energies the dot becomes fully hybridized and acts as a backscattering impurity or tunnel junction depending on the geometry and furthermore that the two geometries are related by changing the sign of the interactions. Although remaining strongly coupled for all values of the interaction in the wire, there exists competition between the tunneling and backscattering leading to a suppression or enhancement of the dot occupation depending on the sign of the bulk interactions.

Quantum Bose-Hubbard model with an evolving graph as a toy model for emergent spacetime

NASA Astrophysics Data System (ADS)

Hamma, Alioscia; Markopoulou, Fotini; Lloyd, Seth; Caravelli, Francesco; Severini, Simone; Markström, Klas

2010-05-01

We present a toy model for interacting matter and geometry that explores quantum dynamics in a spin system as a precursor to a quantum theory of gravity. The model has no a priori geometric properties; instead, locality is inferred from the more fundamental notion of interaction between the matter degrees of freedom. The interaction terms are themselves quantum degrees of freedom so that the structure of interactions and hence the resulting local and causal structures are dynamical. The system is a Hubbard model where the graph of the interactions is a set of quantum evolving variables. We show entanglement between spatial and matter degrees of freedom. We study numerically the quantum system and analyze its entanglement dynamics. We analyze the asymptotic behavior of the classical model. Finally, we discuss analogues of trapped surfaces and gravitational attraction in this simple model.

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)

Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons.

PubMed

Prampolini, Giacomo; Campetella, Marco; De Mitri, Nicola; Livotto, Paolo Roberto; Cacelli, Ivo

2016-11-08

A robust and automated protocol for the derivation of sound force field parameters, suitable for condensed-phase classical simulations, is here tested and validated on several halogenated hydrocarbons, a class of compounds for which standard force fields have often been reported to deliver rather inaccurate performances. The major strength of the proposed protocol is that all of the parameters are derived only from first principles because all of the information required is retrieved from quantum mechanical data, purposely computed for the investigated molecule. This a priori parametrization is carried out separately for the intra- and intermolecular contributions to the force fields, respectively exploiting the Joyce and Picky programs, previously developed in our group. To avoid high computational costs, all quantum mechanical calculations were performed exploiting the density functional theory. Because the choice of the functional is known to be crucial for the description of the intermolecular interactions, a specific procedure is proposed, which allows for a reliable benchmark of different functionals against higher-level data. The intramolecular and intermolecular contribution are eventually joined together, and the resulting quantum mechanically derived force field is thereafter employed in lengthy molecular dynamics simulations to compute several thermodynamic properties that characterize the resulting bulk phase. The accuracy of the proposed parametrization protocol is finally validated by comparing the computed macroscopic observables with the available experimental counterparts. It is found that, on average, the proposed approach is capable of yielding a consistent description of the investigated set, often outperforming the literature standard force fields, or at least delivering results of similar accuracy.

Electron spin relaxation in a transition-metal dichalcogenide quantum dot

NASA Astrophysics Data System (ADS)

Pearce, Alexander J.; Burkard, Guido

2017-06-01

We study the relaxation of a single electron spin in a circular quantum dot in a transition-metal dichalcogenide monolayer defined by electrostatic gating. Transition-metal dichalcogenides provide an interesting and promising arena for quantum dot nano-structures due to the combination of a band gap, spin-valley physics and strong spin-orbit coupling. First we will discuss which bound state solutions in different B-field regimes can be used as the basis for qubits states. We find that at low B-fields combined spin-valley Kramers qubits to be suitable, while at large magnetic fields pure spin or valley qubits can be envisioned. Then we present a discussion of the relaxation of a single electron spin mediated by electron-phonon interaction via various different relaxation channels. In the low B-field regime we consider the spin-valley Kramers qubits and include impurity mediated valley mixing which will arise in disordered quantum dots. Rashba spin-orbit admixture mechanisms allow for relaxation by in-plane phonons either via the deformation potential or by piezoelectric coupling, additionally direct spin-phonon mechanisms involving out-of-plane phonons give rise to relaxation. We find that the relaxation rates scale as \\propto B 6 for both in-plane phonons coupling via deformation potential and the piezoelectric effect, while relaxation due to the direct spin-phonon coupling scales independant to B-field to lowest order but depends strongly on device mechanical tension. We will also discuss the relaxation mechanisms for pure spin or valley qubits formed in the large B-field regime.

Room-temperature processing of CdSe quantum dots with tunable sizes

NASA Astrophysics Data System (ADS)

Joo, So-Yeong; Jeong, Da-Woon; Lee, Chan-Gi; Kim, Bum-Sung; Park, Hyun-Su; Kim, Woo-Byoung

2017-06-01

In this work, CdSe quantum dots (QDs) with tunable sizes have been fabricated via photo-induced chemical etching at room temperature, and the related reaction mechanism was investigated. The surface of QDs was oxidized by the holes generated through photon irradiation of oxygen species, and the obtained oxide layer was dissolved in an aqueous solution of 3-amino-1-propanol (APOL) with an APOL:H2O volume ratio of 5:1. The generated electrons promoted QD surface interactions with amino groups, which ultimately passivated surface defects. The absorption and photoluminescence emission peaks of the produced QDs were clearly blue-shifted about 26 nm with increasing time, and the resulting quantum yield for an 8 h etched sample was increased from 20% to 26%, as compared to the initial sample.

Cooling and manipulation of nanoparticles in high vacuum

NASA Astrophysics Data System (ADS)

Millen, J.; Kuhn, S.; Patolsky, F.; Kosloff, A.; Arndt, M.

2016-09-01

Optomechanical systems, where the mechanical motion of objects is measured and controlled using light, have a huge range of applications, from the metre-scale mirrors of LIGO which detect gravitational waves, to micron scale superconducting systems that can transduce quantum signals. A fascinating addition to this field are free or levitated optomechanical systems, where the oscillator is not physically tethered. We study a variety of nanoparticles which are launched through vacuum (10-8 mbar) and interact with an optical cavity. The centre of mass motion of a nanoparticle can be cooled by the optical cavity field. It is predicted that the quantum ground state of motion can be reached, leaving the particle free to evolve after release from the light field, thus preparing nanoscale matter for quantum interference experiments.