A multiscale quantum mechanics/electromagnetics method for device simulations.

PubMed

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

2015-04-07

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

Study of optimum methods of optical communication. [accounting for the effects of the turbulent atmosphere and quantum mechanics

NASA Technical Reports Server (NTRS)

Harger, R. O.

1974-01-01

Abstracts are reported relating to the techniques used in the research concerning optical transmission of information. Communication through the turbulent atmosphere, quantum mechanics, and quantum communication theory are discussed along with the results.

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

PubMed

Shen, Lin; Yang, Weitao

2016-04-12

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

Learning and Retention of Quantum Concepts with Different Teaching Methods

ERIC Educational Resources Information Center

Deslauriers, Louis; Wieman, Carl

2011-01-01

We measured mastery and retention of conceptual understanding of quantum mechanics in a modern physics course. This was studied for two equivalent cohorts of students taught with different pedagogical approaches using the Quantum Mechanics Conceptual Survey. We measured the impact of pedagogical approach both on the original conceptual learning…

A semi-classical approach to the calculation of highly excited rotational energies for asymmetric-top molecules

PubMed Central

Schmiedt, Hanno; Schlemmer, Stephan; Yurchenko, Sergey N.; Yachmenev, Andrey

2017-01-01

We report a new semi-classical method to compute highly excited rotational energy levels of an asymmetric-top molecule. The method forgoes the idea of a full quantum mechanical treatment of the ro-vibrational motion of the molecule. Instead, it employs a semi-classical Green's function approach to describe the rotational motion, while retaining a quantum mechanical description of the vibrations. Similar approaches have existed for some time, but the method proposed here has two novel features. First, inspired by the path integral method, periodic orbits in the phase space and tunneling paths are naturally obtained by means of molecular symmetry analysis. Second, the rigorous variational method is employed for the first time to describe the molecular vibrations. In addition, we present a new robust approach to generating rotational energy surfaces for vibrationally excited states; this is done in a fully quantum-mechanical, variational manner. The semi-classical approach of the present work is applied to calculating the energies of very highly excited rotational states and it reduces dramatically the computing time as well as the storage and memory requirements when compared to the fullly quantum-mechanical variational approach. Test calculations for excited states of SO2 yield semi-classical energies in very good agreement with the available experimental data and the results of fully quantum-mechanical calculations. PMID:28000807

Quantum approach to classical statistical mechanics.

PubMed

Somma, R D; Batista, C D; Ortiz, G

2007-07-20

We present a new approach to study the thermodynamic properties of d-dimensional classical systems by reducing the problem to the computation of ground state properties of a d-dimensional quantum model. This classical-to-quantum mapping allows us to extend the scope of standard optimization methods by unifying them under a general framework. The quantum annealing method is naturally extended to simulate classical systems at finite temperatures. We derive the rates to assure convergence to the optimal thermodynamic state using the adiabatic theorem of quantum mechanics. For simulated and quantum annealing, we obtain the asymptotic rates of T(t) approximately (pN)/(k(B)logt) and gamma(t) approximately (Nt)(-c/N), for the temperature and magnetic field, respectively. Other annealing strategies are also discussed.

Emergent mechanics, quantum and un-quantum

NASA Astrophysics Data System (ADS)

Ralston, John P.

2013-10-01

There is great interest in quantum mechanics as an "emergent" phenomenon. The program holds that nonobvious patterns and laws can emerge from complicated physical systems operating by more fundamental rules. We find a new approach where quantum mechanics itself should be viewed as an information management tool not derived from physics nor depending on physics. The main accomplishment of quantum-style theory comes in expanding the notion of probability. We construct a map from macroscopic information as data" to quantum probability. The map allows a hidden variable description for quantum states, and efficient use of the helpful tools of quantum mechanics in unlimited circumstances. Quantum dynamics via the time-dependent Shroedinger equation or operator methods actually represents a restricted class of classical Hamiltonian or Lagrangian dynamics, albeit with different numbers of degrees of freedom. We show that under wide circumstances such dynamics emerges from structureless dynamical systems. The uses of the quantum information management tools are illustrated by numerical experiments and practical applications

Teaching Basic Quantum Mechanics in Secondary School Using Concepts of Feynman Path Integrals Method

ERIC Educational Resources Information Center

Fanaro, Maria de los Angeles; Otero, Maria Rita; Arlego, Marcelo

2012-01-01

This paper discusses the teaching of basic quantum mechanics in high school. Rather than following the usual formalism, our approach is based on Feynman's path integral method. Our presentation makes use of simulation software and avoids sophisticated mathematical formalism. (Contains 3 figures.)

Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase.

PubMed

Rossi, Mariana; Liu, Hanchao; Paesani, Francesco; Bowman, Joel; Ceriotti, Michele

2014-11-14

Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these limitations can be traced down to two approaches: methods that treat a small subset of the degrees of freedom with rigorous quantum mechanics, considering the rest of the system as a static or classical environment, and methods that treat the whole system quantum mechanically, but using approximate dynamics. Here, we perform a systematic comparison between these two philosophies for the description of quantum effects in vibrational spectroscopy, taking the Embedded Local Monomer model and a mixed quantum-classical model as representatives of the first family of methods, and centroid molecular dynamics and thermostatted ring polymer molecular dynamics as examples of the latter. We use as benchmarks D2O doped with HOD and pure H2O at three distinct thermodynamic state points (ice Ih at 150 K, and the liquid at 300 K and 600 K), modeled with the simple q-TIP4P/F potential energy and dipole moment surfaces. With few exceptions the different techniques yield IR absorption frequencies that are consistent with one another within a few tens of cm(-1). Comparison with classical molecular dynamics demonstrates the importance of nuclear quantum effects up to the highest temperature, and a detailed discussion of the discrepancies between the various methods let us draw some (circumstantial) conclusions about the impact of the very different approximations that underlie them. Such cross validation between radically different approaches could indicate a way forward to further improve the state of the art in simulations of condensed-phase quantum dynamics.

Generation of mechanical interference fringes by multi-photon counting

NASA Astrophysics Data System (ADS)

Ringbauer, M.; Weinhold, T. J.; Howard, L. A.; White, A. G.; Vanner, M. R.

2018-05-01

Exploring the quantum behaviour of macroscopic objects provides an intriguing avenue to study the foundations of physics and to develop a suite of quantum-enhanced technologies. One prominent path of study is provided by quantum optomechanics which utilizes the tools of quantum optics to control the motion of macroscopic mechanical resonators. Despite excellent recent progress, the preparation of mechanical quantum superposition states remains outstanding due to weak coupling and thermal decoherence. Here we present a novel optomechanical scheme that significantly relaxes these requirements allowing the preparation of quantum superposition states of motion of a mechanical resonator by exploiting the nonlinearity of multi-photon quantum measurements. Our method is capable of generating non-classical mechanical states without the need for strong single-photon coupling, is resilient against optical loss, and offers more favourable scaling against initial mechanical thermal occupation than existing schemes. Moreover, our approach allows the generation of larger superposition states by projecting the optical field onto NOON states. We experimentally demonstrate this multi-photon-counting technique on a mechanical thermal state in the classical limit and observe interference fringes in the mechanical position distribution that show phase super-resolution. This opens a feasible route to explore and exploit quantum phenomena at a macroscopic scale.

JOURNAL SCOPE GUIDELINES: Paper classification scheme

NASA Astrophysics Data System (ADS)

2005-06-01

This scheme is used to clarify the journal's scope and enable authors and readers to more easily locate the appropriate section for their work. For each of the sections listed in the scope statement we suggest some more detailed subject areas which help define that subject area. These lists are by no means exhaustive and are intended only as a guide to the type of papers we envisage appearing in each section. We acknowledge that no classification scheme can be perfect and that there are some papers which might be placed in more than one section. We are happy to provide further advice on paper classification to authors upon request (please email jphysa@iop.org). 1. Statistical physics numerical and computational methods statistical mechanics, phase transitions and critical phenomena quantum condensed matter theory Bose-Einstein condensation strongly correlated electron systems exactly solvable models in statistical mechanics lattice models, random walks and combinatorics field-theoretical models in statistical mechanics disordered systems, spin glasses and neural networks nonequilibrium systems network theory 2. Chaotic and complex systems nonlinear dynamics and classical chaos fractals and multifractals quantum chaos classical and quantum transport cellular automata granular systems and self-organization pattern formation biophysical models 3. Mathematical physics combinatorics algebraic structures and number theory matrix theory classical and quantum groups, symmetry and representation theory Lie algebras, special functions and orthogonal polynomials ordinary and partial differential equations difference and functional equations integrable systems soliton theory functional analysis and operator theory inverse problems geometry, differential geometry and topology numerical approximation and analysis geometric integration computational methods 4. Quantum mechanics and quantum information theory coherent states eigenvalue problems supersymmetric quantum mechanics scattering theory relativistic quantum mechanics semiclassical approximations foundations of quantum mechanics and measurement theory entanglement and quantum nonlocality geometric phases and quantum tomography quantum tunnelling decoherence and open systems quantum cryptography, communication and computation theoretical quantum optics 5. Classical and quantum field theory quantum field theory gauge and conformal field theory quantum electrodynamics and quantum chromodynamics Casimir effect integrable field theory random matrix theory applications in field theory string theory and its developments classical field theory and electromagnetism metamaterials 6. Fluid and plasma theory turbulence fundamental plasma physics kinetic theory magnetohydrodynamics and multifluid descriptions strongly coupled plasmas one-component plasmas non-neutral plasmas astrophysical and dusty plasmas

What's the Matter with Waves?; An introduction to techniques and applications of quantum mechanics

NASA Astrophysics Data System (ADS)

Parkinson, William

2017-12-01

Like rocket science or brain surgery, quantum mechanics is pigeonholed as a daunting and inaccessible topic, which is best left to an elite or peculiar few. This classification was not earned without some degree of merit. Depending on perspective; quantum mechanics is a discipline or philosophy, a convention or conundrum, an answer or question. Authors have run the gamut from hand waving to heavy handed in the hope to dispel the common beliefs about quantum mechanics, but perhaps they continue to promulgate the stigma. The focus of this particular effort is to give the reader an introduction, if not at least an appreciation, of the role that linear algebra techniques play in the practical application of quantum mechanical methods. It interlaces aspects of the classical and quantum picture, including a number of both worked and parallel applications. Students with no prior experience in quantum mechanics, motivated graduate students, or researchers in other areas attempting to gain some introduction to quantum theory will find particular interest in this book. Part of Series on wave phenomena in the physical sciences

The path integral on the Poincaré upper half plane and for Liouville quantum mechanics

NASA Astrophysics Data System (ADS)

Grosche, C.; Steiner, F.

1987-08-01

We present a rigorous path integral treatment of free motion on the Poincaré upper half plane. The Poincaré upper half plane, as a riemannian manifold, has recently become important in string theory and in the theory of quantum chaos. The calculation is done by a time-transformation and the use of the canonical method for determining quantum corrections to the classical lagrangian. Furthermore, we shall show that the same method also works for Liouville quantum mechanics. In both cases, the energy spectrum and the normalized wavefunctions are determined.

Efficient experimental design of high-fidelity three-qubit quantum gates via genetic programming

NASA Astrophysics Data System (ADS)

Devra, Amit; Prabhu, Prithviraj; Singh, Harpreet; Arvind; Dorai, Kavita

2018-03-01

We have designed efficient quantum circuits for the three-qubit Toffoli (controlled-controlled-NOT) and the Fredkin (controlled-SWAP) gate, optimized via genetic programming methods. The gates thus obtained were experimentally implemented on a three-qubit NMR quantum information processor, with a high fidelity. Toffoli and Fredkin gates in conjunction with the single-qubit Hadamard gates form a universal gate set for quantum computing and are an essential component of several quantum algorithms. Genetic algorithms are stochastic search algorithms based on the logic of natural selection and biological genetics and have been widely used for quantum information processing applications. We devised a new selection mechanism within the genetic algorithm framework to select individuals from a population. We call this mechanism the "Luck-Choose" mechanism and were able to achieve faster convergence to a solution using this mechanism, as compared to existing selection mechanisms. The optimization was performed under the constraint that the experimentally implemented pulses are of short duration and can be implemented with high fidelity. We demonstrate the advantage of our pulse sequences by comparing our results with existing experimental schemes and other numerical optimization methods.

Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) Methods on the Thymidylate Synthase-Catalyzed Hydride Transfer.

PubMed

Świderek, Katarzyna; Arafet, Kemel; Kohen, Amnon; Moliner, Vicent

2017-03-14

Given the ubiquity of hydride-transfer reactions in enzyme-catalyzed processes, identifying the appropriate computational method for evaluating such biological reactions is crucial to perform theoretical studies of these processes. In this paper, the hydride-transfer step catalyzed by thymidylate synthase (TSase) is studied by examining hybrid quantum mechanics/molecular mechanics (QM/MM) potentials via multiple semiempirical methods and the M06-2X hybrid density functional. Calculations of protium and tritium transfer in these reactions across a range of temperatures allowed calculation of the temperature dependence of kinetic isotope effects (KIE). Dynamics and quantum-tunneling effects are revealed to have little effect on the reaction rate, but are significant in determining the KIEs and their temperature dependence. A good agreement with experiments is found, especially when computed for RM1/MM simulations. The small temperature dependence of quantum tunneling corrections and the quasiclassical contribution term cancel each other, while the recrossing transmission coefficient seems to be temperature-independent over the interval of 5-40 °C.

A Synthetic Approach to the Transfer Matrix Method in Classical and Quantum Physics

ERIC Educational Resources Information Center

Pujol, O.; Perez, J. P.

2007-01-01

The aim of this paper is to propose a synthetic approach to the transfer matrix method in classical and quantum physics. This method is an efficient tool to deal with complicated physical systems of practical importance in geometrical light or charged particle optics, classical electronics, mechanics, electromagnetics and quantum physics. Teaching…

Quantum tomography for measuring experimentally the matrix elements of an arbitrary quantum operation.

PubMed

D'Ariano, G M; Lo Presti, P

2001-05-07

Quantum operations describe any state change allowed in quantum mechanics, including the evolution of an open system or the state change due to a measurement. We present a general method based on quantum tomography for measuring experimentally the matrix elements of an arbitrary quantum operation. As input the method needs only a single entangled state. The feasibility of the technique for the electromagnetic field is shown, and the experimental setup is illustrated based on homodyne tomography of a twin beam.

Efficient hybrid-symbolic methods for quantum mechanical calculations

NASA Astrophysics Data System (ADS)

Scott, T. C.; Zhang, Wenxing

2015-06-01

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

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.

Quantum theory of multiscale coarse-graining.

PubMed

Han, Yining; Jin, Jaehyeok; Wagner, Jacob W; Voth, Gregory A

2018-03-14

Coarse-grained (CG) models serve as a powerful tool to simulate molecular systems at much longer temporal and spatial scales. Previously, CG models and methods have been built upon classical statistical mechanics. The present paper develops a theory and numerical methodology for coarse-graining in quantum statistical mechanics, by generalizing the multiscale coarse-graining (MS-CG) method to quantum Boltzmann statistics. A rigorous derivation of the sufficient thermodynamic consistency condition is first presented via imaginary time Feynman path integrals. It identifies the optimal choice of CG action functional and effective quantum CG (qCG) force field to generate a quantum MS-CG (qMS-CG) description of the equilibrium system that is consistent with the quantum fine-grained model projected onto the CG variables. A variational principle then provides a class of algorithms for optimally approximating the qMS-CG force fields. Specifically, a variational method based on force matching, which was also adopted in the classical MS-CG theory, is generalized to quantum Boltzmann statistics. The qMS-CG numerical algorithms and practical issues in implementing this variational minimization procedure are also discussed. Then, two numerical examples are presented to demonstrate the method. Finally, as an alternative strategy, a quasi-classical approximation for the thermal density matrix expressed in the CG variables is derived. This approach provides an interesting physical picture for coarse-graining in quantum Boltzmann statistical mechanics in which the consistency with the quantum particle delocalization is obviously manifest, and it opens up an avenue for using path integral centroid-based effective classical force fields in a coarse-graining methodology.

Computing pKa Values with a Mixing Hamiltonian Quantum Mechanical/Molecular Mechanical Approach.

PubMed

Liu, Yang; Fan, Xiaoli; Jin, Yingdi; Hu, Xiangqian; Hu, Hao

2013-09-10

Accurate computation of the pKa value of a compound in solution is important but challenging. Here, a new mixing quantum mechanical/molecular mechanical (QM/MM) Hamiltonian method is developed to simulate the free-energy change associated with the protonation/deprotonation processes in solution. The mixing Hamiltonian method is designed for efficient quantum mechanical free-energy simulations by alchemically varying the nuclear potential, i.e., the nuclear charge of the transforming nucleus. In pKa calculation, the charge on the proton is varied in fraction between 0 and 1, corresponding to the fully deprotonated and protonated states, respectively. Inspired by the mixing potential QM/MM free energy simulation method developed previously [H. Hu and W. T. Yang, J. Chem. Phys. 2005, 123, 041102], this method succeeds many advantages of a large class of λ-coupled free-energy simulation methods and the linear combination of atomic potential approach. Theory and technique details of this method, along with the calculation results of the pKa of methanol and methanethiol molecules in aqueous solution, are reported. The results show satisfactory agreement with the experimental data.

Teaching Reform and Practice of the Provincial-Level Quality Course: Quantum Mechanics

ERIC Educational Resources Information Center

Wang, Hongmei

2010-01-01

According to the actuality of Dezhou University, some useful reforms in teaching content, teaching method, and teaching measure are introduced, combining with the characteristics of the course of quantum mechanism in this article.

Characterizing and engineering tunable spin functionality inside indium arsenide/gallium arsenide quantum dot molecules

NASA Astrophysics Data System (ADS)

Liu, Weiwen

The continual downsizing of the basic functional units used in the electronics industry has motivated the study of the quantum computation and related topics. To overcome the limitations of classical physics and engineering, some unique quantum mechanical features, especially entanglement and superpositions have begun to be considered as important properties for future bits. Including these quantum mechanical features is attractive because the ability to utilize quantum mechanics can dramatically enhance computational power. Among the various ways of constructing the basic building blocks for quantum computation, we are particularly interested in using spins inside epitaxially grown InAs/GaAs quantum dot molecules as quantum bits (qubits). The ability to design and engineer nanostructures with tailored quantum properties is critical to engineering quantum computers and other novel electro-optical devices and is one of the key challenges for scaling up new ideas for device application. In this thesis, we will focus on how the structure and composition of quantum dot molecules can be used to control spin properties and charge interactions. Tunable spin and charge properties can enable new, more scalable, methods of initializing and manipulating quantum information. In this thesis, we demonstrate one method to enable electric-field tunability of Zeeman splitting for a single electron spin inside a quantum dot molecules by using heterostructure engineering techniques to modify the barrier that separates quantum dots. We describe how these structural changes to the quantum dot molecules also change charge interactions and propose ways to use this effect to enable accurate measurement of coulomb interactions and possibly charge occupancy inside these complicated quantum dot molecules.

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.

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.

Single and two-mode mechanical squeezing of an optically levitated nanodiamond via dressed-state coherence

NASA Astrophysics Data System (ADS)

Ge, Wenchao; Bhattacharya, M.

2016-10-01

Nonclassical states of macroscopic objects are promising for ultrasensitive metrology as well as testing quantum mechanics. In this work, we investigate dissipative mechanical quantum state engineering in an optically levitated nanodiamond. First, we study single-mode mechanical squeezed states by magnetically coupling the mechanical motion to a dressed three-level system provided by a nitrogen-vacancy center in the nanoparticle. Quantum coherence between the dressed levels is created via microwave fields to induce a two-phonon transition, which results in mechanical squeezing. Remarkably, we find that in ultrahigh vacuum quantum squeezing is achievable at room temperature with feedback cooling. For moderate vacuum, quantum squeezing is possible with cryogenic temperature. Second, we present a setup for two mechanical modes coupled to the dressed three levels, which results in two-mode squeezing analogous to the mechanism of the single-mode case. In contrast to previous works, our study provides a deterministic method for engineering macroscopic squeezed states without the requirement for a cavity.

Review of the inverse scattering problem at fixed energy in quantum mechanics

NASA Technical Reports Server (NTRS)

Sabatier, P. C.

1972-01-01

Methods of solution of the inverse scattering problem at fixed energy in quantum mechanics are presented. Scattering experiments of a beam of particles at a nonrelativisitic energy by a target made up of particles are analyzed. The Schroedinger equation is used to develop the quantum mechanical description of the system and one of several functions depending on the relative distance of the particles. The inverse problem is the construction of the potentials from experimental measurements.

Response to ``Comment on `Bohmian mechanics with complex action: A new trajectory-based formulation of quantum mechanics' '' [J. Chem. Phys. 127, 197101 (2007)

NASA Astrophysics Data System (ADS)

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

2007-11-01

In their comment, Sanz and Miret-Artés (SMA) describe previous trajectory-based formalisms based on the quantum Hamilton-Jacobi (QHJ) formalism. In this reply, we highlight our unique contributions: the identification of the smallness of the quantum force in the complex QHJ and its solution using complex trajectories. SMA also raise the question of how the term locality should be used in quantum mechanics. We suggest that at least certain aspects of nonlocality can depend on the method used to solve the problem.

Quantum mechanical fragment methods based on partitioning atoms or partitioning coordinates.

PubMed

Wang, Bo; Yang, Ke R; Xu, Xuefei; Isegawa, Miho; Leverentz, Hannah R; Truhlar, Donald G

2014-09-16

Conspectus The development of more efficient and more accurate ways to represent reactive potential energy surfaces is a requirement for extending the simulation of large systems to more complex systems, longer-time dynamical processes, and more complete statistical mechanical sampling. One way to treat large systems is by direct dynamics fragment methods. Another way is by fitting system-specific analytic potential energy functions with methods adapted to large systems. Here we consider both approaches. First we consider three fragment methods that allow a given monomer to appear in more than one fragment. The first two approaches are the electrostatically embedded many-body (EE-MB) expansion and the electrostatically embedded many-body expansion of the correlation energy (EE-MB-CE), which we have shown to yield quite accurate results even when one restricts the calculations to include only electrostatically embedded dimers. The third fragment method is the electrostatically embedded molecular tailoring approach (EE-MTA), which is more flexible than EE-MB and EE-MB-CE. We show that electrostatic embedding greatly improves the accuracy of these approaches compared with the original unembedded approaches. Quantum mechanical fragment methods share with combined quantum mechanical/molecular mechanical (QM/MM) methods the need to treat a quantum mechanical fragment in the presence of the rest of the system, which is especially challenging for those parts of the rest of the system that are close to the boundary of the quantum mechanical fragment. This is a delicate matter even for fragments that are not covalently bonded to the rest of the system, but it becomes even more difficult when the boundary of the quantum mechanical fragment cuts a bond. We have developed a suite of methods for more realistically treating interactions across such boundaries. These methods include redistributing and balancing the external partial atomic charges and the use of tuned fluorine atoms for capping dangling bonds, and we have shown that they can greatly improve the accuracy. Finally we present a new approach that goes beyond QM/MM by combining the convenience of molecular mechanics with the accuracy of fitting a potential function to electronic structure calculations on a specific system. To make the latter practical for systems with a large number of degrees of freedom, we developed a method to interpolate between local internal-coordinate fits to the potential energy. A key issue for the application to large systems is that rather than assigning the atoms or monomers to fragments, we assign the internal coordinates to reaction, secondary, and tertiary sets. Thus, we make a partition in coordinate space rather than atom space. Fits to the local dependence of the potential energy on tertiary coordinates are arrayed along a preselected reaction coordinate at a sequence of geometries called anchor points; the potential energy function is called an anchor points reactive potential. Electrostatically embedded fragment methods and the anchor points reactive potential, because they are based on treating an entire system by quantum mechanical electronic structure methods but are affordable for large and complex systems, have the potential to open new areas for accurate simulations where combined QM/MM methods are inadequate.

Implementation of quantum game theory simulations using Python

NASA Astrophysics Data System (ADS)

Madrid S., A.

2013-05-01

This paper provides some examples about quantum games simulated in Python's programming language. The quantum games have been developed with the Sympy Python library, which permits solving quantum problems in a symbolic form. The application of these methods of quantum mechanics to game theory gives us more possibility to achieve results not possible before. To illustrate the results of these methods, in particular, there have been simulated the quantum battle of the sexes, the prisoner's dilemma and card games. These solutions are able to exceed the classic bottle neck and obtain optimal quantum strategies. In this form, python demonstrated that is possible to do more advanced and complicated quantum games algorithms.

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.

A universal test for gravitational decoherence

PubMed Central

Pfister, C.; Kaniewski, J.; Tomamichel, M.; Mantri, A.; Schmucker, R.; McMahon, N.; Milburn, G.; Wehner, S.

2016-01-01

Quantum mechanics and the theory of gravity are presently not compatible. A particular question is whether gravity causes decoherence. Several models for gravitational decoherence have been proposed, not all of which can be described quantum mechanically. Since quantum mechanics may need to be modified, one may question the use of quantum mechanics as a calculational tool to draw conclusions from the data of experiments concerning gravity. Here we propose a general method to estimate gravitational decoherence in an experiment that allows us to draw conclusions in any physical theory where the no-signalling principle holds, even if quantum mechanics needs to be modified. As an example, we propose a concrete experiment using optomechanics. Our work raises the interesting question whether other properties of nature could similarly be established from experimental observations alone—that is, without already having a rather well-formed theory of nature to make sense of experimental data. PMID:27694976

Low- and high-spin iron (II) complexes studied by effective crystal field method combined with molecular mechanics.

PubMed

Darkhovskii, M B; Pletnev, I V; Tchougréeff, A L

2003-11-15

A computational method targeted to Werner-type complexes is developed on the basis of quantum mechanical effective Hamiltonian crystal field (EHCF) methodology (previously proposed for describing electronic structure of transition metal complexes) combined with the Gillespie-Kepert version of molecular mechanics (MM). It is a special version of the hybrid quantum/MM approach. The MM part is responsible for representing the whole molecule, including ligand atoms and metal ion coordination sphere, but leaving out the effects of the d-shell. The quantum mechanical EHCF part is limited to the metal ion d-shell. The method reproduces with reasonable accuracy geometry and spin states of the Fe(II) complexes with monodentate and polydentate aromatic ligands with nitrogen donor atoms. In this setting a single set of MM parameters set is shown to be sufficient for handling all spin states of the complexes under consideration. Copyright 2003 Wiley Periodicals, Inc.

Quantum-chemical Calculations in the Study of Antitumour Compounds

NASA Astrophysics Data System (ADS)

Luzhkov, V. B.; Bogdanov, G. N.

1986-01-01

The results of quantum-chemical calculations on antitumour preparations concerning the mechanism of their action at the electronic and molecular levels and structure-activity correlations are discussed in this review. Preparations whose action involves alkylating and free-radial mechanisms, complex-forming agents, and antimetabolites are considered. Modern quantum-chemical methods for calculations on biologically active substances are described. The bibliography includes 106 references.

Teaching the EPR Paradox at High School?

ERIC Educational Resources Information Center

Pospiech, Gesche

1999-01-01

Argues the importance of students at university and in the final years of high school gaining an appreciation of the principles of quantum mechanics. Presents the EPR gedanken experiment (thought experiment) as a method of teaching the principles of quantum mechanics. (Author/CCM)

Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges.

PubMed

Parandekar, Priya V; Hratchian, Hrant P; Raghavachari, Krishnan

2008-10-14

Hybrid QM:QM (quantum mechanics:quantum mechanics) and QM:MM (quantum mechanics:molecular mechanics) methods are widely used to calculate the electronic structure of large systems where a full quantum mechanical treatment at a desired high level of theory is computationally prohibitive. The ONIOM (our own N-layer integrated molecular orbital molecular mechanics) approximation is one of the more popular hybrid methods, where the total molecular system is divided into multiple layers, each treated at a different level of theory. In a previous publication, we developed a novel QM:QM electronic embedding scheme within the ONIOM framework, where the model system is embedded in the external Mulliken point charges of the surrounding low-level region to account for the polarization of the model system wave function. Therein, we derived and implemented a rigorous expression for the embedding energy as well as analytic gradients that depend on the derivatives of the external Mulliken point charges. In this work, we demonstrate the applicability of our QM:QM method with point charge embedding and assess its accuracy. We study two challenging systems--zinc metalloenzymes and silicon oxide cages--and demonstrate that electronic embedding shows significant improvement over mechanical embedding. We also develop a modified technique for the energy and analytic gradients using a generalized asymmetric Mulliken embedding method involving an unequal splitting of the Mulliken overlap populations to offer improvement in situations where the Mulliken charges may be deficient.

Plasmonic resonances of nanoparticles from large-scale quantum mechanical simulations

NASA Astrophysics Data System (ADS)

Zhang, Xu; Xiang, Hongping; Zhang, Mingliang; Lu, Gang

2017-09-01

Plasmonic resonance of metallic nanoparticles results from coherent motion of its conduction electrons, driven by incident light. For the nanoparticles less than 10 nm in diameter, localized surface plasmonic resonances become sensitive to the quantum nature of the conduction electrons. Unfortunately, quantum mechanical simulations based on time-dependent Kohn-Sham density functional theory are computationally too expensive to tackle metal particles larger than 2 nm. Herein, we introduce the recently developed time-dependent orbital-free density functional theory (TD-OFDFT) approach which enables large-scale quantum mechanical simulations of plasmonic responses of metallic nanostructures. Using TD-OFDFT, we have performed quantum mechanical simulations to understand size-dependent plasmonic response of Na nanoparticles and plasmonic responses in Na nanoparticle dimers and trimers. An outlook of future development of the TD-OFDFT method is also presented.

Quantum mechanical/molecular mechanical/continuum style solvation model: time-dependent density functional theory.

PubMed

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

2013-08-28

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

Integrating Computational Chemistry into a Course in Classical Thermodynamics

ERIC Educational Resources Information Center

Martini, Sheridan R.; Hartzell, Cynthia J.

2015-01-01

Computational chemistry is commonly addressed in the quantum mechanics course of undergraduate physical chemistry curricula. Since quantum mechanics traditionally follows the thermodynamics course, there is a lack of curricula relating computational chemistry to thermodynamics. A method integrating molecular modeling software into a semester long…

Simulation Of Wave Function And Probability Density Of Modified Poschl Teller Potential Derived Using Supersymmetric Quantum Mechanics

NASA Astrophysics Data System (ADS)

Angraini, Lily Maysari; Suparmi, Variani, Viska Inda

2010-12-01

SUSY quantum mechanics can be applied to solve Schrodinger equation for high dimensional system that can be reduced into one dimensional system and represented in lowering and raising operators. Lowering and raising operators can be obtained using relationship between original Hamiltonian equation and the (super) potential equation. In this paper SUSY quantum mechanics is used as a method to obtain the wave function and the energy level of the Modified Poschl Teller potential. The graph of wave function equation and probability density is simulated by using Delphi 7.0 programming language. Finally, the expectation value of quantum mechanics operator could be calculated analytically using integral form or probability density graph resulted by the programming.

Quantum acoustics with superconducting qubits

NASA Astrophysics Data System (ADS)

Chu, Yiwen; Kharel, Prashanta; Renninger, William H.; Burkhart, Luke D.; Frunzio, Luigi; Rakich, Peter T.; Schoelkopf, Robert J.

2017-10-01

Mechanical objects have important practical applications in the fields of quantum information and metrology as quantum memories or transducers for measuring and connecting different types of quantum systems. The field of electromechanics is in pursuit of a robust and highly coherent device that couples motion to nonlinear quantum objects such as superconducting qubits. Here, we experimentally demonstrate a high-frequency bulk acoustic wave resonator that is strongly coupled to a superconducting qubit using piezoelectric transduction with a cooperativity of 260. We measure qubit and mechanical coherence times on the order of 10 microseconds. Our device requires only simple fabrication methods and provides controllable access to a multitude of phonon modes. We demonstrate quantum control and measurement on gigahertz phonons at the single-quantum level.

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

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

Lee, Sang-Bong

1993-09-01

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

Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

John, Christopher; Spura, Thomas; Habershon, Scott; Kühne, Thomas D.

2016-04-01

We present a simple and accurate computational method which facilitates ab initio path-integral molecular dynamics simulations, where the quantum-mechanical nature of the nuclei is explicitly taken into account, at essentially no additional computational cost in comparison to the corresponding calculation using classical nuclei. The predictive power of the proposed quantum ring-polymer contraction method is demonstrated by computing various static and dynamic properties of liquid water at ambient conditions using density functional theory. This development will enable routine inclusion of nuclear quantum effects in ab initio molecular dynamics simulations of condensed-phase systems.

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

Multidimensional supersymmetric quantum mechanics: spurious states for the tensor sector two Hamiltonian.

PubMed

Chou, Chia-Chun; Kouri, Donald J

2013-04-25

We show that there exist spurious states for the sector two tensor Hamiltonian in multidimensional supersymmetric quantum mechanics. For one-dimensional supersymmetric quantum mechanics on an infinite domain, the sector one and two Hamiltonians have identical spectra with the exception of the ground state of the sector one. For tensorial multidimensional supersymmetric quantum mechanics, there exist normalizable spurious states for the sector two Hamiltonian with energy equal to the ground state energy of the sector one. These spurious states are annihilated by the adjoint charge operator, and hence, they do not correspond to physical states for the original Hamiltonian. The Hermitian property of the sector two Hamiltonian implies the orthogonality between spurious and physical states. In addition, we develop a method for construction of a specific form of the spurious states for any quantum system and also generate several spurious states for a two-dimensional anharmonic oscillator system and for the hydrogen atom.

Physics of Electronic Materials

NASA Astrophysics Data System (ADS)

Rammer, Jørgen

2017-03-01

1. Quantum mechanics; 2. Quantum tunneling; 3. Standard metal model; 4. Standard conductor model; 5. Electric circuit theory; 6. Quantum wells; 7. Particle in a periodic potential; 8. Bloch currents; 9. Crystalline solids; 10. Semiconductor doping; 11. Transistors; 12. Heterostructures; 13. Mesoscopic physics; 14. Arithmetic, logic and machines; Appendix A. Principles of quantum mechanics; Appendix B. Dirac's delta function; Appendix C. Fourier analysis; Appendix D. Classical mechanics; Appendix E. Wave function properties; Appendix F. Transfer matrix properties; Appendix G. Momentum; Appendix H. Confined particles; Appendix I. Spin and quantum statistics; Appendix J. Statistical mechanics; Appendix K. The Fermi-Dirac distribution; Appendix L. Thermal current fluctuations; Appendix M. Gaussian wave packets; Appendix N. Wave packet dynamics; Appendix O. Screening by symmetry method; Appendix P. Commutation and common eigenfunctions; Appendix Q. Interband coupling; Appendix R. Common crystal structures; Appendix S. Effective mass approximation; Appendix T. Integral doubling formula; Bibliography; Index.

Generalized Galilean transformations and the measurement problem in the entropic dynamics approach to quantum theory

NASA Astrophysics Data System (ADS)

Johnson, David T.

Quantum mechanics is an extremely successful and accurate physical theory, yet since its inception, it has been afflicted with numerous conceptual difficulties. The primary subject of this thesis is the theory of entropic quantum dynamics (EQD), which seeks to avoid these conceptual problems by interpreting quantum theory from an informational perspective. We begin by reviewing Cox's work in describing probability theory as a means of rationally and consistently quantifying uncertainties. We then discuss how probabilities can be updated according to either Bayes' theorem or the extended method of maximum entropy (ME). After that discussion, we review the work of Caticha and Giffin that shows that Bayes' theorem is a special case of ME. This important result demonstrates that the ME method is the general method for updating probabilities. We then review some motivating difficulties in quantum mechanics before discussing Caticha's work in deriving quantum theory from the approach of entropic dynamics, which concludes our review. After entropic dynamics is introduced, we develop the concepts of symmetries and transformations from an informational perspective. The primary result is the formulation of a symmetry condition that any transformation must satisfy in order to qualify as a symmetry in EQD. We then proceed to apply this condition to the extended Galilean transformation. This transformation is of interest as it exhibits features of both special and general relativity. The transformation yields a gravitational potential that arises from an equivalence of information. We conclude the thesis with a discussion of the measurement problem in quantum mechanics. We discuss the difficulties that arise in the standard quantum mechanical approach to measurement before developing our theory of entropic measurement. In entropic dynamics, position is the only observable. We show how a theory built on this one observable can account for the multitude of measurements present in quantum theory. Furthermore, we show that the Born rule need not be postulated, but can be derived in EQD. Finally, we show how the wave function can be updated by the ME method as the phase is constructed purely in terms of probabilities.

Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation.

PubMed

Ferenczy, György G

2013-04-05

Mixed quantum mechanics/quantum mechanics (QM/QM) and quantum mechanics/molecular mechanics (QM/MM) methods make computations feasible for extended chemical systems by separating them into subsystems that are treated at different level of sophistication. In many applications, the subsystems are covalently bound and the use of frozen localized orbitals at the boundary is a possible way to separate the subsystems and to ensure a sensible description of the electronic structure near to the boundary. A complication in these methods is that orthogonality between optimized and frozen orbitals has to be warranted and this is usually achieved by an explicit orthogonalization of the basis set to the frozen orbitals. An alternative to this approach is proposed by calculating the wave-function from the Huzinaga equation that guaranties orthogonality to the frozen orbitals without basis set orthogonalization. The theoretical background and the practical aspects of the application of the Huzinaga equation in mixed methods are discussed. Forces have been derived to perform geometry optimization with wave-functions from the Huzinaga equation. Various properties have been calculated by applying the Huzinaga equation for the central QM subsystem, representing the environment by point charges and using frozen strictly localized orbitals to connect the subsystems. It is shown that a two to three bond separation of the chemical or physical event from the frozen bonds allows a very good reproduction (typically around 1 kcal/mol) of standard Hartree-Fock-Roothaan results. The proposed scheme provides an appropriate framework for mixed QM/QM and QM/MM methods. Copyright © 2012 Wiley Periodicals, Inc.

Non Locality Proofs in Quantum Mechanics Analyzed by Ordinary Mathematical Logic

NASA Astrophysics Data System (ADS)

Nisticò, Giuseppe

2014-10-01

The so-called non-locality theorems aim to show that Quantum Mechanics is not consistent with the Locality Principle. Their proofs require, besides the standard postulates of Quantum Theory, further conditions, as for instance the Criterion of Reality, which cannot be formulated in the language of Standard Quantum Theory; this difficulty makes the proofs not verifiable according to usual logico-mathematical methods, and therefore it is a source of the controversial debate about the real implications of these theorems. The present work addresses this difficulty for Bell-type and Stapp's arguments of non-locality. We supplement the formalism of Quantum Mechanics with formal statements inferred from the further conditions in the two different cases. Then an analysis of the two arguments is performed according to ordinary mathematical logic.

Supersymmetry in the Jaynes-Cummings model

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

Castanos, Octavio

2013-06-12

A review is presented of the Darboux method and its relation to the supersymmetric quantum mechanics, together with the embedding of a n-dimensional scalar Hamiltonian into a supersymmetric matrix. It is also shown that the Jaynes-Cummings model, with or without rotating wave approximation, admit a supersymmetric quantum mechanics description.

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.

Mathematical methods of studying physical phenomena

NASA Astrophysics Data System (ADS)

Man'ko, Margarita A.

2013-03-01

In recent decades, substantial theoretical and experimental progress was achieved in understanding the quantum nature of physical phenomena that serves as the foundation of present and future quantum technologies. Quantum correlations like the entanglement of the states of composite systems, the phenomenon of quantum discord, which captures other aspects of quantum correlations, quantum contextuality and, connected with these phenomena, uncertainty relations for conjugate variables and entropies, like Shannon and Rényi entropies, and the inequalities for spin states, like Bell inequalities, reflect the recently understood quantum properties of micro and macro systems. The mathematical methods needed to describe all quantum phenomena mentioned above were also the subject of intense studies in the end of the last, and beginning of the new, century. In this section of CAMOP 'Mathematical Methods of Studying Physical Phenomena' new results and new trends in the rapidly developing domain of quantum (and classical) physics are presented. Among the particular topics under discussion there are some reviews on the problems of dynamical invariants and their relations with symmetries of the physical systems. In fact, this is a very old problem of both classical and quantum systems, e.g. the systems of parametric oscillators with time-dependent parameters, like Ermakov systems, which have specific constants of motion depending linearly or quadratically on the oscillator positions and momenta. Such dynamical invariants play an important role in studying the dynamical Casimir effect, the essence of the effect being the creation of photons from the vacuum in a cavity with moving boundaries due to the presence of purely quantum fluctuations of the electromagnetic field in the vacuum. It is remarkable that this effect was recently observed experimentally. The other new direction in developing the mathematical approach in physics is quantum tomography that provides a new vision of quantum states. In the tomographic picture of quantum mechanics, the states are identified with fair conditional probability distributions, which contain the same information on the states as the wave function or the density matrix. The mathematical methods of the tomographic approach are based on studying the star-product (associative product) quantization scheme. The tomographic star-product technique provides an additional understanding of the associative product, which is connected with the existence of specific pairs of operators called quantizers and dequantizers. These operators code information on the kernels of all the star-product schemes, including the traditional phase-space Weyl-Wigner-Moyal picture describing the quantum-system evolution. The new equation to find quantizers, if the kernel of the star product of functions is given, is presented in this CAMOP section. For studying classical systems, the mathematical methods developed in quantum mechanics can also be used. The case of paraxial-radiation beams propagating in waveguides is a known example of describing a purely classical phenomenon by means of quantum-like equations. Thus, some quantum phenomenon like the entanglement can be mimicked by the properties of classical beams, for example, Gaussian modes. The mathematical structures and relations to the symplectic symmetry group are analogous for both classical and quantum phenomena. Such analogies of the mathematical classical and quantum methods used in research on quantum-like communication channels provide new tools for constructing a theoretical basis of the new information-transmission technologies. The conventional quantum mechanics and its relation to classical mechanics contain mathematical recipes of the correspondence principle and quantization rules. Attempts to find rules for deriving the quantum-mechanical formalism starting from the classical field theory, taking into account the influence of classical fluctuations of the field, is considered in these papers. The methods to solve quantum equations and formulate the boundary conditions in the problems with singular potentials are connected with the mathematical problems of self-adjointness of the Hamiltonians. The progress and some new results in this direction are reflected in this CAMOP section. The Gaussian states of the photons play an important role in quantum optics. The multimode electromagnetic field and quantum correlations in the Gaussian states are considered in this section. The new results in the statistical properties of the laser radiation discussed here are based on applications of mathematical methods in this traditional domain of physics. It is worth stressing that the universality of the mathematical procedures permitted to consider the physical phenomena in the ocean is on the same footing as the phenomena in the microworld. In this CAMOP section, there are also papers devoted to traditional problems of solving the Schrödinger equation for interesting quantum systems. Recently obtained results related to different domains of theoretical physics are united by applying mathematical methods and tools, that provide new possibilities to better understand the theoretical foundations needed to develop new quantum technologies like quantum computing and quantum communications. The papers are arranged alphabetically by the name of the first author. We are grateful to all authors who accepted our invitation to contribute to this CAMOP section.

Real-time Feynman path integral with Picard–Lefschetz theory and its applications to quantum tunneling

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

Tanizaki, Yuya, E-mail: yuya.tanizaki@riken.jp; Theoretical Research Division, Nishina Center, RIKEN, Wako 351-0198; Koike, Takayuki, E-mail: tkoike@ms.u-tokyo.ac.jp

Picard–Lefschetz theory is applied to path integrals of quantum mechanics, in order to compute real-time dynamics directly. After discussing basic properties of real-time path integrals on Lefschetz thimbles, we demonstrate its computational method in a concrete way by solving three simple examples of quantum mechanics. It is applied to quantum mechanics of a double-well potential, and quantum tunneling is discussed. We identify all of the complex saddle points of the classical action, and their properties are discussed in detail. However a big theoretical difficulty turns out to appear in rewriting the original path integral into a sum of path integralsmore » on Lefschetz thimbles. We discuss generality of that problem and mention its importance. Real-time tunneling processes are shown to be described by those complex saddle points, and thus semi-classical description of real-time quantum tunneling becomes possible on solid ground if we could solve that problem. - Highlights: • Real-time path integral is studied based on Picard–Lefschetz theory. • Lucid demonstration is given through simple examples of quantum mechanics. • This technique is applied to quantum mechanics of the double-well potential. • Difficulty for practical applications is revealed, and we discuss its generality. • Quantum tunneling is shown to be closely related to complex classical solutions.« less

Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost.

PubMed

Rosa, Marta; Micciarelli, Marco; Laio, Alessandro; Baroni, Stefano

2016-09-13

We introduce a method to evaluate the relative populations of different conformers of molecular species in solution, aiming at quantum mechanical accuracy, while keeping the computational cost at a nearly molecular-mechanics level. This goal is achieved by combining long classical molecular-dynamics simulations to sample the free-energy landscape of the system, advanced clustering techniques to identify the most relevant conformers, and thermodynamic perturbation theory to correct the resulting populations, using quantum-mechanical energies from density functional theory. A quantitative criterion for assessing the accuracy thus achieved is proposed. The resulting methodology is demonstrated in the specific case of cyanin (cyanidin-3-glucoside) in water solution.

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.

Simulating biochemical physics with computers: 1. Enzyme catalysis by phosphotriesterase and phosphodiesterase; 2. Integration-free path-integral method for quantum-statistical calculations

NASA Astrophysics Data System (ADS)

Wong, Kin-Yiu

We have simulated two enzymatic reactions with molecular dynamics (MD) and combined quantum mechanical/molecular mechanical (QM/MM) techniques. One reaction is the hydrolysis of the insecticide paraoxon catalyzed by phosphotriesterase (PTE). PTE is a bioremediation candidate for environments contaminated by toxic nerve gases (e.g., sarin) or pesticides. Based on the potential of mean force (PMF) and the structural changes of the active site during the catalysis, we propose a revised reaction mechanism for PTE. Another reaction is the hydrolysis of the second-messenger cyclic adenosine 3'-5'-monophosphate (cAMP) catalyzed by phosphodiesterase (PDE). Cyclicnucleotide PDE is a vital protein in signal-transduction pathways and thus a popular target for inhibition by drugs (e.g., ViagraRTM). A two-dimensional (2-D) free-energy profile has been generated showing that the catalysis by PDE proceeds in a two-step SN2-type mechanism. Furthermore, to characterize a chemical reaction mechanism in experiment, a direct probe is measuring kinetic isotope effects (KIEs). KIEs primarily arise from internuclear quantum-statistical effects, e.g., quantum tunneling and quantization of vibration. To systematically incorporate the quantum-statistical effects during MD simulations, we have developed an automated integration-free path-integral (AIF-PI) method based on Kleinert's variational perturbation theory for the centroid density of Feynman's path integral. Using this analytic method, we have performed ab initio pathintegral calculations to study the origin of KIEs on several series of proton-transfer reactions from carboxylic acids to aryl substituted alpha-methoxystyrenes in water. In addition, we also demonstrate that the AIF-PI method can be used to systematically compute the exact value of zero-point energy (beyond the harmonic approximation) by simply minimizing the centroid effective potential.

A comparative study of different methods for calculating electronic transition rates

NASA Astrophysics Data System (ADS)

Kananenka, Alexei A.; Sun, Xiang; Schubert, Alexander; Dunietz, Barry D.; Geva, Eitan

2018-03-01

We present a comprehensive comparison of the following mixed quantum-classical methods for calculating electronic transition rates: (1) nonequilibrium Fermi's golden rule, (2) mixed quantum-classical Liouville method, (3) mean-field (Ehrenfest) mixed quantum-classical method, and (4) fewest switches surface-hopping method (in diabatic and adiabatic representations). The comparison is performed on the Garg-Onuchic-Ambegaokar benchmark charge-transfer model, over a broad range of temperatures and electronic coupling strengths, with different nonequilibrium initial states, in the normal and inverted regimes. Under weak to moderate electronic coupling, the nonequilibrium Fermi's golden rule rates are found to be in good agreement with the rates obtained via the mixed quantum-classical Liouville method that coincides with the fully quantum-mechanically exact results for the model system under study. Our results suggest that the nonequilibrium Fermi's golden rule can serve as an inexpensive yet accurate alternative to Ehrenfest and the fewest switches surface-hopping methods.

Spin Glass Patch Planting

NASA Technical Reports Server (NTRS)

Wang, Wenlong; Mandra, Salvatore; Katzgraber, Helmut G.

2016-01-01

In this paper, we propose a patch planting method for creating arbitrarily large spin glass instances with known ground states. The scaling of the computational complexity of these instances with various block numbers and sizes is investigated and compared with random instances using population annealing Monte Carlo and the quantum annealing DW2X machine. The method can be useful for benchmarking tests for future generation quantum annealing machines, classical and quantum mechanical optimization algorithms.

Quantifying quantum coherence with quantum Fisher information.

PubMed

Feng, X N; Wei, L F

2017-11-14

Quantum coherence is one of the old but always important concepts in quantum mechanics, and now it has been regarded as a necessary resource for quantum information processing and quantum metrology. However, the question of how to quantify the quantum coherence has just been paid the attention recently (see, e.g., Baumgratz et al. PRL, 113. 140401 (2014)). In this paper we verify that the well-known quantum Fisher information (QFI) can be utilized to quantify the quantum coherence, as it satisfies the monotonicity under the typical incoherent operations and the convexity under the mixing of the quantum states. Differing from most of the pure axiomatic methods, quantifying quantum coherence by QFI could be experimentally testable, as the bound of the QFI is practically measurable. The validity of our proposal is specifically demonstrated with the typical phase-damping and depolarizing evolution processes of a generic single-qubit state, and also by comparing it with the other quantifying methods proposed previously.

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

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

Turbiner, Alexander; Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, Apartado, Postal 70-543, 04510 Mexico, D. F.

1996-02-20

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

Generalization of uncertainty relation for quantum and stochastic systems

NASA Astrophysics Data System (ADS)

Koide, T.; Kodama, T.

2018-06-01

The generalized uncertainty relation applicable to quantum and stochastic systems is derived within the stochastic variational method. This relation not only reproduces the well-known inequality in quantum mechanics but also is applicable to the Gross-Pitaevskii equation and the Navier-Stokes-Fourier equation, showing that the finite minimum uncertainty between the position and the momentum is not an inherent property of quantum mechanics but a common feature of stochastic systems. We further discuss the possible implication of the present study in discussing the application of the hydrodynamic picture to microscopic systems, like relativistic heavy-ion collisions.

The variational method in quantum mechanics: an elementary introduction

NASA Astrophysics Data System (ADS)

Borghi, Riccardo

2018-05-01

Variational methods in quantum mechanics are customarily presented as invaluable techniques to find approximate estimates of ground state energies. In the present paper a short catalogue of different celebrated potential distributions (both 1D and 3D), for which an exact and complete (energy and wavefunction) ground state determination can be achieved in an elementary way, is illustrated. No previous knowledge of calculus of variations is required. Rather, in all presented cases the exact energy functional minimization is achieved by using only a couple of simple mathematical tricks: ‘completion of square’ and integration by parts. This makes our approach particularly suitable for undergraduates. Moreover, the key role played by particle localization is emphasized through the entire analysis. This gentle introduction to the variational method could also be potentially attractive for more expert students as a possible elementary route toward a rather advanced topic on quantum mechanics: the factorization method. Such an unexpected connection is outlined in the final part of the paper.

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

PubMed

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

2014-05-07

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

Quantum stopwatch: how to store time in a quantum memory.

PubMed

Yang, Yuxiang; Chiribella, Giulio; Hayashi, Masahito

2018-05-01

Quantum mechanics imposes a fundamental trade-off between the accuracy of time measurements and the size of the systems used as clocks. When the measurements of different time intervals are combined, the errors due to the finite clock size accumulate, resulting in an overall inaccuracy that grows with the complexity of the set-up. Here, we introduce a method that, in principle, eludes the accumulation of errors by coherently transferring information from a quantum clock to a quantum memory of the smallest possible size. Our method could be used to measure the total duration of a sequence of events with enhanced accuracy, and to reduce the amount of quantum communication needed to stabilize clocks in a quantum network.

Variational method for nonconservative field theories: Formulation and two PT-symmetric case examples

NASA Astrophysics Data System (ADS)

Restrepo, Juan; Ciuti, Cristiano; Favero, Ivan

2014-01-01

This Letter investigates a hybrid quantum system combining cavity quantum electrodynamics and optomechanics. The Hamiltonian problem of a photon mode coupled to a two-level atom via a Jaynes-Cummings coupling and to a mechanical mode via radiation pressure coupling is solved analytically. The atom-cavity polariton number operator commutes with the total Hamiltonian leading to an exact description in terms of tripartite atom-cavity-mechanics polarons. We demonstrate the possibility to obtain cooling of mechanical motion at the single-polariton level and describe the peculiar quantum statistics of phonons in such an unconventional regime.

Bond order potential module for LAMMPS

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

2012-09-11

pair_bop is a module for performing energy calculations using the Bond Order Potential (BOP) for use in the parallel molecular dynamics code LAMMPS. The bop pair style computes BOP based upon quantum mechanical incorporating both sigma and pi bondings. By analytically deriving the BOP pair bop from quantum mechanical theory its transferability to different phases can approach that of quantum mechanical methods. This potential is extremely effective at modeling 111-V and II-VI compounds such as GaAs and CdTe. This potential is similar to the original BOP developed by Pettifor and later updated by Murdock et al. and Ward et al.

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.

Spectral difference Lanczos method for efficient time propagation in quantum control theory

NASA Astrophysics Data System (ADS)

Farnum, John D.; Mazziotti, David A.

2004-04-01

Spectral difference methods represent the real-space Hamiltonian of a quantum system as a banded matrix which possesses the accuracy of the discrete variable representation (DVR) and the efficiency of finite differences. When applied to time-dependent quantum mechanics, spectral differences enhance the efficiency of propagation methods for evolving the Schrödinger equation. We develop a spectral difference Lanczos method which is computationally more economical than the sinc-DVR Lanczos method, the split-operator technique, and even the fast-Fourier-Transform Lanczos method. Application of fast propagation is made to quantum control theory where chirped laser pulses are designed to dissociate both diatomic and polyatomic molecules. The specificity of the chirped laser fields is also tested as a possible method for molecular identification and discrimination.

An Analysis of Error Reconciliation Protocols for use in Quantum Key Distribution

DTIC Science & Technology

2012-02-01

offers another alternative for exchanging a symmetric key without compromising security. Quantum cryptography is the use of quantum mechanics to... quantum money), and, more significantly for our purposes here, a method for the transmission of two or three messages in such a way that reading...well as two channels. A quantum channel is used to communicate qubits (photons), and it is assumed that only active eavesdropping may take place on

Confinement control mechanism for two-electron Hulthen quantum dots in plasmas

NASA Astrophysics Data System (ADS)

Bahar, M. K.; Soylu, A.

2018-05-01

In this study, for the first time, the energies of two-electron Hulthen quantum dots (TEHQdots) embedded in Debye and quantum plasmas modeled by the more general exponential cosine screened Coulomb (MGECSC) potential under the combined influence of electric and magnetic fields are investigated by numerically solving the Schrödinger equation using the asymptotic iteration method. To do this, the four different forms of the MGECSC potential, which set through the different cases of the potential parameters, are taken into consideration. We propose that plasma environments form considerable quantum mechanical effects for quantum dots and other atomic systems and that plasmas are important experimental arguments. In this study, by considering the quantum dot parameters, the external field parameters, and the plasma screening parameters, a control mechanism of the confinement on energies of TEHQdots and the frequency of the radiation emitted by TEHQdots as a result of any excitation is discussed. In this mechanism, the behaviors, similarities, the functionalities of the control parameters, and the influences of plasmas on these quantities are explored.

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.

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.

Quantum chemical calculation of the equilibrium structures of small metal atom clusters

NASA Technical Reports Server (NTRS)

Kahn, L. R.

1982-01-01

Metal atom clusters are studied based on the application of ab initio quantum mechanical approaches. Because these large 'molecular' systems pose special practical computational problems in the application of the quantum mechanical methods, there is a special need to find simplifying techniques that do not compromise the reliability of the calculations. Research is therefore directed towards various aspects of the implementation of the effective core potential technique for the removal of the metal atom core electrons from the calculations.

Quantum Ensemble Classification: A Sampling-Based Learning Control Approach.

PubMed

Chen, Chunlin; Dong, Daoyi; Qi, Bo; Petersen, Ian R; Rabitz, Herschel

2017-06-01

Quantum ensemble classification (QEC) has significant applications in discrimination of atoms (or molecules), separation of isotopes, and quantum information extraction. However, quantum mechanics forbids deterministic discrimination among nonorthogonal states. The classification of inhomogeneous quantum ensembles is very challenging, since there exist variations in the parameters characterizing the members within different classes. In this paper, we recast QEC as a supervised quantum learning problem. A systematic classification methodology is presented by using a sampling-based learning control (SLC) approach for quantum discrimination. The classification task is accomplished via simultaneously steering members belonging to different classes to their corresponding target states (e.g., mutually orthogonal states). First, a new discrimination method is proposed for two similar quantum systems. Then, an SLC method is presented for QEC. Numerical results demonstrate the effectiveness of the proposed approach for the binary classification of two-level quantum ensembles and the multiclass classification of multilevel quantum ensembles.

A full quantum analysis of the Stern-Gerlach experiment using the evolution operator method: analyzing current issues in teaching quantum mechanics

NASA Astrophysics Data System (ADS)

Benítez Rodríguez, E.; Arévalo Aguilar, L. M.; Piceno Martínez, E.

2017-03-01

To the quantum mechanics specialists community it is a well-known fact that the famous original Stern-Gerlach experiment (SGE) produces entanglement between the external degrees of freedom (position) and the internal degree of freedom (spin) of silver atoms. Despite this fact, almost all textbooks on quantum mechanics explain this experiment using a semiclassical approach, where the external degrees of freedom are considered classical variables, the internal degree is treated as a quantum variable, and Newton's second law is used to describe the dynamics. In the literature there are some works that analyze this experiment in its full quantum mechanical form. However, astonishingly, to the best of our knowledge the original experiment, where the initial states of the spin degree of freedom are randomly oriented coming from the oven, has not been analyzed yet in the available textbooks using the Schrödinger equation (to the best of our knowledge there is only one paper that treats this case: Hsu et al (2011 Phys. Rev. A 83 012109)). Therefore, in this contribution we use the time-evolution operator to give a full quantum mechanics analysis of the SGE when the initial state of the internal degree of freedom is completely random, i.e. when it is a statistical mixture. Additionally, as the SGE and the development of quantum mechanics are heavily intermingled, we analyze some features and drawbacks in the current teaching of quantum mechanics. We focus on textbooks that use the SGE as a starting point, based on the fact that most physicist do not use results from physics education research, and comment on traditional pedagogical attitudes in the physics community.

Phonon counting and intensity interferometry of a nanomechanical resonator

NASA Astrophysics Data System (ADS)

Cohen, Justin D.; Meenehan, Seán M.; Maccabe, Gregory S.; Gröblacher, Simon; Safavi-Naeini, Amir H.; Marsili, Francesco; Shaw, Matthew D.; Painter, Oskar

2015-04-01

In optics, the ability to measure individual quanta of light (photons) enables a great many applications, ranging from dynamic imaging within living organisms to secure quantum communication. Pioneering photon counting experiments, such as the intensity interferometry performed by Hanbury Brown and Twiss to measure the angular width of visible stars, have played a critical role in our understanding of the full quantum nature of light. As with matter at the atomic scale, the laws of quantum mechanics also govern the properties of macroscopic mechanical objects, providing fundamental quantum limits to the sensitivity of mechanical sensors and transducers. Current research in cavity optomechanics seeks to use light to explore the quantum properties of mechanical systems ranging in size from kilogram-mass mirrors to nanoscale membranes, as well as to develop technologies for precision sensing and quantum information processing. Here we use an optical probe and single-photon detection to study the acoustic emission and absorption processes in a silicon nanomechanical resonator, and perform a measurement similar to that used by Hanbury Brown and Twiss to measure correlations in the emitted phonons as the resonator undergoes a parametric instability formally equivalent to that of a laser. Owing to the cavity-enhanced coupling of light with mechanical motion, this effective phonon counting technique has a noise equivalent phonon sensitivity of 0.89 +/- 0.05. With straightforward improvements to this method, a variety of quantum state engineering tasks using mesoscopic mechanical resonators would be enabled, including the generation and heralding of single-phonon Fock states and the quantum entanglement of remote mechanical elements.

Superpersistent Currents in Dirac Fermion Systems

DTIC Science & Technology

2017-03-06

development of quantum mechanics,, but also to quantum information processing and computing . Exploiting various physical systems to realize two-level...Here, using the QSD method, we calculated the dynamical trajectories of the system in the quantum regime. Our computations extending to the long time...currents in 2D Dirac material systems and pertinent phenomena in the emerging field of relativistic quantum nonlinear dynamics and chaos. Systematic

An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. II. Thermal correlation functions.

PubMed

Liu, Jian; Miller, William H

2011-03-14

We show the exact expression of the quantum mechanical time correlation function in the phase space formulation of quantum mechanics. The trajectory-based dynamics that conserves the quantum canonical distribution-equilibrium Liouville dynamics (ELD) proposed in Paper I is then used to approximately evaluate the exact expression. It gives exact thermal correlation functions (of even nonlinear operators, i.e., nonlinear functions of position or momentum operators) in the classical, high temperature, and harmonic limits. Various methods have been presented for the implementation of ELD. Numerical tests of the ELD approach in the Wigner or Husimi phase space have been made for a harmonic oscillator and two strongly anharmonic model problems, for each potential autocorrelation functions of both linear and nonlinear operators have been calculated. It suggests ELD can be a potentially useful approach for describing quantum effects for complex systems in condense phase.

A simple quantum mechanical treatment of scattering in nanoscale transistors

NASA Astrophysics Data System (ADS)

Venugopal, R.; Paulsson, M.; Goasguen, S.; Datta, S.; Lundstrom, M. S.

2003-05-01

We present a computationally efficient, two-dimensional quantum mechanical simulation scheme for modeling dissipative electron transport in thin body, fully depleted, n-channel, silicon-on-insulator transistors. The simulation scheme, which solves the nonequilibrium Green's function equations self consistently with Poisson's equation, treats the effect of scattering using a simple approximation inspired by the "Büttiker probes," often used in mesoscopic physics. It is based on an expansion of the active device Hamiltonian in decoupled mode space. Simulation results are used to highlight quantum effects, discuss the physics of scattering and to relate the quantum mechanical quantities used in our model to experimentally measured low field mobilities. Additionally, quantum boundary conditions are rigorously derived and the effects of strong off-equilibrium transport are examined. This paper shows that our approximate treatment of scattering, is an efficient and useful simulation method for modeling electron transport in nanoscale, silicon-on-insulator transistors.

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.

Optimal subsystem approach to multi-qubit quantum state discrimination and experimental investigation

NASA Astrophysics Data System (ADS)

Xue, ShiChuan; Wu, JunJie; Xu, Ping; Yang, XueJun

2018-02-01

Quantum computing is a significant computing capability which is superior to classical computing because of its superposition feature. Distinguishing several quantum states from quantum algorithm outputs is often a vital computational task. In most cases, the quantum states tend to be non-orthogonal due to superposition; quantum mechanics has proved that perfect outcomes could not be achieved by measurements, forcing repetitive measurement. Hence, it is important to determine the optimum measuring method which requires fewer repetitions and a lower error rate. However, extending current measurement approaches mainly aiming at quantum cryptography to multi-qubit situations for quantum computing confronts challenges, such as conducting global operations which has considerable costs in the experimental realm. Therefore, in this study, we have proposed an optimum subsystem method to avoid these difficulties. We have provided an analysis of the comparison between the reduced subsystem method and the global minimum error method for two-qubit problems; the conclusions have been verified experimentally. The results showed that the subsystem method could effectively discriminate non-orthogonal two-qubit states, such as separable states, entangled pure states, and mixed states; the cost of the experimental process had been significantly reduced, in most circumstances, with acceptable error rate. We believe the optimal subsystem method is the most valuable and promising approach for multi-qubit quantum computing applications.

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.

Resonances in piecewise potentials and Supersymmetric Quantum Mechanics (SUSY-QM) for the construction of optical potentials

NASA Astrophysics Data System (ADS)

Orozco Cortés, Luis Fernando; Fernández García, Nicolás

2014-05-01

A method to obtain the general solution of any constant piecewise potential is presented, this is achieved by means of the analysis of the transfer matrices in each cutoff. The resonance phenomenon together with the supersymmetric quantum mechanics technique allow us to construct a wide family of complex potentials which can be used as theoretical models for optical systems. The method is applied to the particular case for which the potential function has six cutoff points.

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

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

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

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

Rydberg Atoms in Strong Fields: a Testing Ground for Quantum Chaos.

NASA Astrophysics Data System (ADS)

Courtney, Michael

1995-01-01

Rydberg atoms in strong static electric and magnetic fields provide experimentally accessible systems for studying the connections between classical chaos and quantum mechanics in the semiclassical limit. This experimental accessibility has motivated the development of reliable quantum mechanical solutions. This thesis uses both experimental and computed quantum spectra to test the central approaches to quantum chaos. These central approaches consist mainly of developing methods to compute the spectra of quantum systems in non -perturbative regimes, correlating statistical descriptions of eigenvalues with the classical behavior of the same Hamiltonian, and the development of semiclassical methods such as periodic-orbit theory. Particular emphasis is given to identifying the spectral signature of recurrences --quantum wave packets which follow classical orbits. The new findings include: the breakdown of the connection between energy-level statistics and classical chaos in odd-parity diamagnetic lithium, the discovery of the signature of very long period orbits in atomic spectra, quantitative evidence for the scattering of recurrences by the alkali -metal core, quantitative description of the behavior of recurrences near bifurcations, and a semiclassical interpretation of the evolution of continuum Stark spectra. (Copies available exclusively from MIT Libraries, Rm. 14-0551, Cambridge, MA 02139-4307. Ph. 617-253-5668; Fax 617-253-1690.).

Sampling enhancement for the quantum mechanical potential based molecular dynamics simulations: a general algorithm and its extension for free energy calculation on rugged energy surface.

PubMed

Li, Hongzhi; Yang, Wei

2007-03-21

An approach is developed in the replica exchange framework to enhance conformational sampling for the quantum mechanical (QM) potential based molecular dynamics simulations. Importantly, with our enhanced sampling treatment, a decent convergence for electronic structure self-consistent-field calculation is robustly guaranteed, which is made possible in our replica exchange design by avoiding direct structure exchanges between the QM-related replicas and the activated (scaled by low scaling parameters or treated with high "effective temperatures") molecular mechanical (MM) replicas. Although the present approach represents one of the early efforts in the enhanced sampling developments specifically for quantum mechanical potentials, the QM-based simulations treated with the present technique can possess the similar sampling efficiency to the MM based simulations treated with the Hamiltonian replica exchange method (HREM). In the present paper, by combining this sampling method with one of our recent developments (the dual-topology alchemical HREM approach), we also introduce a method for the sampling enhanced QM-based free energy calculations.

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.

Multi-scale Methods in Quantum Field Theory

NASA Astrophysics Data System (ADS)

Polyzou, W. N.; Michlin, Tracie; Bulut, Fatih

2018-05-01

Daubechies wavelets are used to make an exact multi-scale decomposition of quantum fields. For reactions that involve a finite energy that take place in a finite volume, the number of relevant quantum mechanical degrees of freedom is finite. The wavelet decomposition has natural resolution and volume truncations that can be used to isolate the relevant degrees of freedom. The application of flow equation methods to construct effective theories that decouple coarse and fine scale degrees of freedom is examined.

Entangled states in quantum mechanics

NASA Astrophysics Data System (ADS)

Ruža, Jānis

2010-01-01

In some circles of quantum physicists, a view is maintained that the nonseparability of quantum systems-i.e., the entanglement-is a characteristic feature of quantum mechanics. According to this view, the entanglement plays a crucial role in the solution of quantum measurement problem, the origin of the “classicality” from the quantum physics, the explanation of the EPR paradox by a nonlocal character of the quantum world. Besides, the entanglement is regarded as a cornerstone of such modern disciplines as quantum computation, quantum cryptography, quantum information, etc. At the same time, entangled states are well known and widely used in various physics areas. In particular, this notion is widely used in nuclear, atomic, molecular, solid state physics, in scattering and decay theories as well as in other disciplines, where one has to deal with many-body quantum systems. One of the methods, how to construct the basis states of a composite many-body quantum system, is the so-called genealogical decomposition method. Genealogical decomposition allows one to construct recurrently by particle number the basis states of a composite quantum system from the basis states of its forming subsystems. These coupled states have a structure typical for entangled states. If a composite system is stable, the internal structure of its forming basis states does not manifest itself in measurements. However, if a composite system is unstable and decays onto its forming subsystems, then the measurables are the quantum numbers, associated with these subsystems. In such a case, the entangled state has a dynamical origin, determined by the Hamiltonian of the corresponding decay process. Possible correlations between the quantum numbers of resulting subsystems are determined by the symmetries-conservation laws of corresponding dynamical variables, and not by the quantum entanglement feature.

A Quantum-Based Similarity Method in Virtual Screening.

PubMed

Al-Dabbagh, Mohammed Mumtaz; Salim, Naomie; Himmat, Mubarak; Ahmed, Ali; Saeed, Faisal

2015-10-02

One of the most widely-used techniques for ligand-based virtual screening is similarity searching. This study adopted the concepts of quantum mechanics to present as state-of-the-art similarity method of molecules inspired from quantum theory. The representation of molecular compounds in mathematical quantum space plays a vital role in the development of quantum-based similarity approach. One of the key concepts of quantum theory is the use of complex numbers. Hence, this study proposed three various techniques to embed and to re-represent the molecular compounds to correspond with complex numbers format. The quantum-based similarity method that developed in this study depending on complex pure Hilbert space of molecules called Standard Quantum-Based (SQB). The recall of retrieved active molecules were at top 1% and top 5%, and significant test is used to evaluate our proposed methods. The MDL drug data report (MDDR), maximum unbiased validation (MUV) and Directory of Useful Decoys (DUD) data sets were used for experiments and were represented by 2D fingerprints. Simulated virtual screening experiment show that the effectiveness of SQB method was significantly increased due to the role of representational power of molecular compounds in complex numbers forms compared to Tanimoto benchmark similarity measure.

Controlling the Transport of an Ion: Classical and Quantum Mechanical Solutions

DTIC Science & Technology

2014-07-09

quantum systems: tools, achievements, and limitations Christiane P Koch Shortcuts to adiabaticity for an ion in a rotating radially- tight trap M Palmero...Keywords: coherent control, ion traps, quantum information, optimal control theory 1. Introduction Control methods are key enabling techniques in many...figure 6. 3.4. Feasibility analysis of quantum optimal control Numerical optimization of the wavepacket motion is expected to become necessary once

Combined quantum mechanical and molecular mechanical method for metal-organic frameworks: proton topologies of NU-1000.

PubMed

Wu, Xin-Ping; Gagliardi, Laura; Truhlar, Donald G

2018-01-17

Metal-organic frameworks (MOFs) are materials with applications in catalysis, gas separations, and storage. Quantum mechanical (QM) calculations can provide valuable guidance to understand and predict their properties. In order to make the calculations faster, rather than modeling these materials as periodic (infinite) systems, it is useful to construct finite models (called cluster models) and use subsystem methods such as fragment methods or combined quantum mechanical and molecular mechanical (QM/MM) methods. Here we employ a QM/MM methodology to study one particular MOF that has been of widespread interest because of its wide pores and good solvent and thermal stability, namely NU-1000, which contains hexanuclear zirconium nodes and 1,3,6,8-tetrakis(p-benzoic acid)pyrene (TBAPy 4- ) linkers. A modified version of the Bristow-Tiana-Walsh transferable force field has been developed to allow QM/MM calculations on NU-1000; we call the new parametrization the NU1T force field. We consider isomeric structures corresponding to various proton topologies of the [Zr 6 (μ 3 -O) 8 O 8 H 16 ] 8+ node of NU-1000, and we compute their relative energies using a QM/MM scheme designed for the present kind of problem. We compared the results to full quantum mechanical (QM) energy calculations and found that the QM/MM models can reproduce the full QM relative energetics (which span a range of 334 kJ mol -1 ) with a mean unsigned deviation (MUD) of only 2 kJ mol -1 . Furthermore, we found that the structures optimized by QM/MM are nearly identical to their full QM optimized counterparts.

From Waves to Particle Tracks and Quantum Probabilities

NASA Astrophysics Data System (ADS)

Falkenburg, Brigitte

Here, the measurement methods for identifying massive charged particles are investigated. They have been used from early cosmic ray studies up to the present day. Laws such as the classical Lorentz force and Einstein's relativistic kinematics were established before the rise of quantum mechanics. Later, it became crucial to measure the energy loss of charged particles in matter. In 1930, Bethe developed a semi-classical model based on the quantum mechanics of scattering. In the early 1930s, he and others calculated the passage of charged particles through matter including pair creation and bremsstrahlung. Due to missing trust in quantum electrodynamics, however, only semi-empirical methods were employed in order to estimate the mass and charge from the features of particle tracks. In 1932, Anderson inserted a lead plate into the cloud chamber in order to determine the flight direction and charge of the `positive electron'. In the 1940s, nuclear emulsions helped to resolve puzzles about particle identification and quantum electrodynamics. Later, the measurement theory was extended in a cumulative process by adding conservation laws for dynamic properties, probabilistic quantum formulas for resonances, scattering cross sections, etc. The measurement method was taken over from cosmic ray studies to the era of particle accelerators, and finally taken back from there to astroparticle physics. The measurement methods remained the same, but in the transition from particle to astroparticle physics the focus of interest shifted. Indeed, the experimental methods of both fields explore the grounds of `new physics' in complementary ways.

Capture approximations beyond a statistical quantum mechanical method for atom-diatom reactions

NASA Astrophysics Data System (ADS)

Barrios, Lizandra; Rubayo-Soneira, Jesús; González-Lezana, Tomás

2016-03-01

Statistical techniques constitute useful approaches to investigate atom-diatom reactions mediated by insertion dynamics which involves complex-forming mechanisms. Different capture schemes based on energy considerations regarding the specific diatom rovibrational states are suggested to evaluate the corresponding probabilities of formation of such collision species between reactants and products in an attempt to test reliable alternatives for computationally demanding processes. These approximations are tested in combination with a statistical quantum mechanical method for the S + H2(v = 0 ,j = 1) → SH + H and Si + O2(v = 0 ,j = 1) → SiO + O reactions, where this dynamical mechanism plays a significant role, in order to probe their validity.

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

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

Turbiner, A.

1996-02-01

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

Wentzel-Kramers-Brillouin method in the Bargmann representation. [of quantum mechanics

NASA Technical Reports Server (NTRS)

Voros, A.

1989-01-01

It is demonstrated that the Bargmann representation of quantum mechanics is ideally suited for semiclassical analysis, using as an example the WKB method applied to the bound-state problem in a single well of one degree of freedom. For the harmonic oscillator, this WKB method trivially gives the exact eigenfunctions in addition to the exact eigenvalues. For an anharmonic well, a self-consistent variational choice of the representation greatly improves the accuracy of the semiclassical ground state. Also, a simple change of scale illuminates the relationship of semiclassical versus linear perturbative expansions, allowing a variety of multidimensional extensions.

'Quantum interference with slits' revisited

NASA Astrophysics Data System (ADS)

Rothman, Tony; Boughn, Stephen

2011-01-01

Marcella has presented a straightforward technique employing the Dirac formalism to calculate single- and double-slit interference patterns. He claims that no reference is made to classical optics or scattering theory and that his method therefore provides a purely quantum mechanical description of these experiments. He also presents his calculation as if no approximations are employed. We show that he implicitly makes the same approximations found in classical treatments of interference and that no new physics has been introduced. At the same time, some of the quantum mechanical arguments Marcella gives are, at best, misleading.

Non-commutative methods in quantum mechanics

NASA Astrophysics Data System (ADS)

Millard, Andrew Clive

1997-09-01

Non-commutativity appears in physics almost hand in hand with quantum mechanics. Non-commuting operators corresponding to observables lead to Heisenberg's Uncertainty Principle, which is often used as a prime example of how quantum mechanics transcends 'common sense', while the operators that generate a symmetry group are usually given in terms of their commutation relations. This thesis discusses a number of new developments which go beyond the usual stopping point of non-commuting quantities as matrices with complex elements. Chapter 2 shows how certain generalisations of quantum mechanics, from using complex numbers to using other (often non-commutative) algebras, can still be written as linear systems with symplectic phase flows. Chapter 3 deals with Adler's trace dynamics, a non-linear graded generalisation of Hamiltonian dynamics with supersymmetry applications, where the phase space coordinates are (generally non-commuting) operators, and reports on aspects of a demonstration that the statistical averages of the dynamical variables obey the rules of complex quantum field theory. The last two chapters discuss specific aspects of quaternionic quantum mechanics. Chapter 4 reports a generalised projective representation theory and presents a structure theorem that categorises quaternionic projective representations. Chapter 5 deals with a generalisation of the coherent states formalism and examines how it may be applied to two commonly used groups.

OpenFlow arbitrated programmable network channels for managing quantum metadata

DOE PAGES

Dasari, Venkat R.; Humble, Travis S.

2016-10-10

Quantum networks must classically exchange complex metadata between devices in order to carry out information for protocols such as teleportation, super-dense coding, and quantum key distribution. Demonstrating the integration of these new communication methods with existing network protocols, channels, and data forwarding mechanisms remains an open challenge. Software-defined networking (SDN) offers robust and flexible strategies for managing diverse network devices and uses. We adapt the principles of SDN to the deployment of quantum networks, which are composed from unique devices that operate according to the laws of quantum mechanics. We show how quantum metadata can be managed within a software-definedmore » network using the OpenFlow protocol, and we describe how OpenFlow management of classical optical channels is compatible with emerging quantum communication protocols. We next give an example specification of the metadata needed to manage and control quantum physical layer (QPHY) behavior and we extend the OpenFlow interface to accommodate this quantum metadata. Here, we conclude by discussing near-term experimental efforts that can realize SDN’s principles for quantum communication.« less

OpenFlow arbitrated programmable network channels for managing quantum metadata

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

Dasari, Venkat R.; Humble, Travis S.

Quantum networks must classically exchange complex metadata between devices in order to carry out information for protocols such as teleportation, super-dense coding, and quantum key distribution. Demonstrating the integration of these new communication methods with existing network protocols, channels, and data forwarding mechanisms remains an open challenge. Software-defined networking (SDN) offers robust and flexible strategies for managing diverse network devices and uses. We adapt the principles of SDN to the deployment of quantum networks, which are composed from unique devices that operate according to the laws of quantum mechanics. We show how quantum metadata can be managed within a software-definedmore » network using the OpenFlow protocol, and we describe how OpenFlow management of classical optical channels is compatible with emerging quantum communication protocols. We next give an example specification of the metadata needed to manage and control quantum physical layer (QPHY) behavior and we extend the OpenFlow interface to accommodate this quantum metadata. Here, we conclude by discussing near-term experimental efforts that can realize SDN’s principles for quantum communication.« less

A perspective on quantum mechanics calculations in ADMET predictions.

PubMed

Bowen, J Phillip; Güner, Osman F

2013-01-01

Understanding the molecular basis of drug action has been an important objective for pharmaceutical scientists. With the increasing speed of computers and the implementation of quantum chemistry methodologies, pharmacodynamic and pharmacokinetic problems have become more computationally tractable. Historically the former has been the focus of drug design, but within the last two decades efforts to understand the latter have increased. It takes about fifteen years and over $1 billion dollars for a drug to go from laboratory hit, through lead optimization, to final approval by the U.S. Food and Drug Administration. While the costs have increased substantially, the overall clinical success rate for a compound to emerge from clinical trials is approximately 10%. Most of the attrition rate can be traced to ADMET (absorption, distribution, metabolism, excretion, and toxicity) problems, which is a powerful impetus to study these issues at an earlier stage in drug discovery. Quantum mechanics offers pharmaceutical scientists the opportunity to investigate pharmacokinetic problems at the molecular level prior to laboratory preparation and testing. This review will provide a perspective on the use of quantum mechanics or a combination of quantum mechanics coupled with other classical methods in the pharmacokinetic phase of drug discovery. A brief overview of the essential features of theory will be discussed, and a few carefully selected examples will be given to highlight the computational methods.

2D Quantum Simulation of MOSFET Using the Non Equilibrium Green's Function Method

NASA Technical Reports Server (NTRS)

Svizhenko, Alexel; Anantram, M. P.; Govindan, T. R.; Yan, Jerry (Technical Monitor)

2000-01-01

The objectives this viewgraph presentation summarizes include: (1) the development of a quantum mechanical simulator for ultra short channel MOSFET simulation, including theory, physical approximations, and computer code; (2) explore physics that is not accessible by semiclassical methods; (3) benchmarking of semiclassical and classical methods; and (4) study other two-dimensional devices and molecular structure, from discretized Hamiltonian to tight-binding Hamiltonian.

Synergies from using higher order symplectic decompositions both for ordinary differential equations and quantum Monte Carlo methods

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

Matuttis, Hans-Georg; Wang, Xiaoxing

Decomposition methods of the Suzuki-Trotter type of various orders have been derived in different fields. Applying them both to classical ordinary differential equations (ODEs) and quantum systems allows to judge their effectiveness and gives new insights for many body quantum mechanics where reference data are scarce. Further, based on data for 6 × 6 system we conclude that sampling with sign (minus-sign problem) is probably detrimental to the accuracy of fermionic simulations with determinant algorithms.

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.

Is Current CMBR Temperature: The Scale Independent Quantum Gravitational Result of Black Hole Cosmology?

NASA Astrophysics Data System (ADS)

Seshavatharam, U. V. S.; Lakshminarayana, S.

If one is willing to consider the current cosmic microwave back ground temperature as a quantum gravitational effect of the evolving primordial cosmic black hole (universe that constitutes dynamic space-time and exhibits quantum behavior) automatically general theory of relativity and quantum mechanics can be combined into a `scale independent' true unified model of quantum gravity. By considering the `Planck mass' as the initial mass of the baby Hubble volume, past and current physical and thermal parameters of the cosmic black hole can be understood. Current rate of cosmic black hole expansion is being stopped by the microscopic quantum mechanical lengths. In this new direction authors observed 5 important quantum mechanical methods for understanding the current cosmic deceleration. To understand the ground reality of current cosmic rate of expansion, sensitivity and accuracy of current methods of estimating the magnitudes of current CMBR temperature and current Hubble constant must be improved and alternative methods must be developed. If it is true that galaxy constitutes so many stars, each star constitutes so many hydrogen atoms and light is coming from the excited electron of galactic hydrogen atom, then considering redshift as an index of `whole galaxy' receding may not be reasonable. During cosmic evolution, at any time in the past, in hydrogen atom emitted photon energy was always inversely proportional to the CMBR temperature. Thus past light emitted from older galaxy's excited hydrogen atom will show redshift with reference to the current laboratory data. As cosmic time passes, in future, the absolute rate of cosmic expansion can be understood by observing the rate of increase in the magnitude of photon energy emitted from laboratory hydrogen atom. Aged super novae dimming may be due to the effect of high cosmic back ground temperature. Need of new mathematical methods & techniques, computer simulations, advanced engineering skills seem to be essential in this direction.

Regression relation for pure quantum states and its implications for efficient computing.

PubMed

Elsayed, Tarek A; Fine, Boris V

2013-02-15

We obtain a modified version of the Onsager regression relation for the expectation values of quantum-mechanical operators in pure quantum states of isolated many-body quantum systems. We use the insights gained from this relation to show that high-temperature time correlation functions in many-body quantum systems can be controllably computed without complete diagonalization of the Hamiltonians, using instead the direct integration of the Schrödinger equation for randomly sampled pure states. This method is also applicable to quantum quenches and other situations describable by time-dependent many-body Hamiltonians. The method implies exponential reduction of the computer memory requirement in comparison with the complete diagonalization. We illustrate the method by numerically computing infinite-temperature correlation functions for translationally invariant Heisenberg chains of up to 29 spins 1/2. Thereby, we also test the spin diffusion hypothesis and find it in a satisfactory agreement with the numerical results. Both the derivation of the modified regression relation and the justification of the computational method are based on the notion of quantum typicality.

Multi-shell spherical GaAs /AlxGa1-x As quantum dot shells-size distribution as a mechanism to generate intermediate band energy levels

NASA Astrophysics Data System (ADS)

Rodríguez-Magdaleno, K. A.; Pérez-Álvarez, R.; Martínez-Orozco, J. C.; Pernas-Salomón, R.

2017-04-01

In this work the generation of an intermediate band of energy levels from multi-shell spherical GaAs /AlxGa1-x As quantum dot shells-size distribution is reported. Within the effective mass approximation the electronic structure of a GaAs spherical quantum-dot surrounded by one, two and three shells is studied in detail using a numerically stable transfer matrix method. We found that a shells-size distribution characterized by continuously wider GaAs domains is a suitable mechanism to generate the intermediate band whose width is also dependent on the Aluminium concentration x. Our results suggest that this effective mechanism can be used for the design of wider intermediate band than reported in other quantum systems with possible solar cells enhanced performance.

Applied Mathematical Methods in Theoretical Physics

NASA Astrophysics Data System (ADS)

Masujima, Michio

2005-04-01

All there is to know about functional analysis, integral equations and calculus of variations in a single volume. This advanced textbook is divided into two parts: The first on integral equations and the second on the calculus of variations. It begins with a short introduction to functional analysis, including a short review of complex analysis, before continuing a systematic discussion of different types of equations, such as Volterra integral equations, singular integral equations of Cauchy type, integral equations of the Fredholm type, with a special emphasis on Wiener-Hopf integral equations and Wiener-Hopf sum equations. After a few remarks on the historical development, the second part starts with an introduction to the calculus of variations and the relationship between integral equations and applications of the calculus of variations. It further covers applications of the calculus of variations developed in the second half of the 20th century in the fields of quantum mechanics, quantum statistical mechanics and quantum field theory. Throughout the book, the author presents over 150 problems and exercises -- many from such branches of physics as quantum mechanics, quantum statistical mechanics, and quantum field theory -- together with outlines of the solutions in each case. Detailed solutions are given, supplementing the materials discussed in the main text, allowing problems to be solved making direct use of the method illustrated. The original references are given for difficult problems. The result is complete coverage of the mathematical tools and techniques used by physicists and applied mathematicians Intended for senior undergraduates and first-year graduates in science and engineering, this is equally useful as a reference and self-study guide.

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.

Nuclear quantum effects and kinetic isotope effects in enzyme reactions.

PubMed

Vardi-Kilshtain, Alexandra; Nitoker, Neta; Major, Dan Thomas

2015-09-15

Enzymes are extraordinarily effective catalysts evolved to perform well-defined and highly specific chemical transformations. Studying the nature of rate enhancements and the mechanistic strategies in enzymes is very important, both from a basic scientific point of view, as well as in order to improve rational design of biomimetics. Kinetic isotope effect (KIE) is a very important tool in the study of chemical reactions and has been used extensively in the field of enzymology. Theoretically, the prediction of KIEs in condensed phase environments such as enzymes is challenging due to the need to include nuclear quantum effects (NQEs). Herein we describe recent progress in our group in the development of multi-scale simulation methods for the calculation of NQEs and accurate computation of KIEs. We also describe their application to several enzyme systems. In particular we describe the use of combined quantum mechanics/molecular mechanics (QM/MM) methods in classical and quantum simulations. The development of various novel path-integral methods is reviewed. These methods are tailor suited to enzyme systems, where only a few degrees of freedom involved in the chemistry need to be quantized. The application of the hybrid QM/MM quantum-classical simulation approach to three case studies is presented. The first case involves the proton transfer in alanine racemase. The second case presented involves orotidine 5'-monophosphate decarboxylase where multidimensional free energy simulations together with kinetic isotope effects are combined in the study of the reaction mechanism. Finally, we discuss the proton transfer in nitroalkane oxidase, where the enzyme employs tunneling as a catalytic fine-tuning tool. Copyright © 2015 Elsevier Inc. All rights reserved.

Quantum Mechanical Modeling: A Tool for the Understanding of Enzyme Reactions

PubMed Central

Náray-Szabó, Gábor; Oláh, Julianna; Krámos, Balázs

2013-01-01

Most enzyme reactions involve formation and cleavage of covalent bonds, while electrostatic effects, as well as dynamics of the active site and surrounding protein regions, may also be crucial. Accordingly, special computational methods are needed to provide an adequate description, which combine quantum mechanics for the reactive region with molecular mechanics and molecular dynamics describing the environment and dynamic effects, respectively. In this review we intend to give an overview to non-specialists on various enzyme models as well as established computational methods and describe applications to some specific cases. For the treatment of various enzyme mechanisms, special approaches are often needed to obtain results, which adequately refer to experimental data. As a result of the spectacular progress in the last two decades, most enzyme reactions can be quite precisely treated by various computational methods. PMID:24970187

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

Donangelo, R.J.

An integral representation for the classical limit of the quantum mechanical S-matrix is developed and applied to heavy-ion Coulomb excitation and Coulomb-nuclear interference. The method combines the quantum principle of superposition with exact classical dynamics to describe the projectile-target system. A detailed consideration of the classical trajectories and of the dimensionless parameters that characterize the system is carried out. The results are compared, where possible, to exact quantum mechanical calculations and to conventional semiclassical calculations. It is found that in the case of backscattering the classical limit S-matrix method is able to almost exactly reproduce the quantum-mechanical S-matrix elements, andmore » therefore the transition probabilities, even for projectiles as light as protons. The results also suggest that this approach should be a better approximation for heavy-ion multiple Coulomb excitation than earlier semiclassical methods, due to a more accurate description of the classical orbits in the electromagnetic field of the target nucleus. Calculations using this method indicate that the rotational excitation probabilities in the Coulomb-nuclear interference region should be very sensitive to the details of the potential at the surface of the nucleus, suggesting that heavy-ion rotational excitation could constitute a sensitive probe of the nuclear potential in this region. The application to other problems as well as the present limits of applicability of the formalism are also discussed.« less

EDITORIAL: Squeezed states and uncertainty relations

NASA Astrophysics Data System (ADS)

Jauregue-Renaud, Rocio; Kim, Young S.; Man'ko, Margarita A.; Moya-Cessa, Hector

2004-06-01

This special issue of Journal of Optics B: Quantum and Semiclassical Optics is composed mainly of extended versions of talks and papers presented at the Eighth International Conference on Squeezed States and Uncertainty Relations held in Puebla, Mexico on 9-13 June 2003. The Conference was hosted by Instituto de Astrofísica, Óptica y Electrónica, and the Universidad Nacional Autónoma de México. This series of meetings began at the University of Maryland, College Park, USA, in March 1991. The second and third workshops were organized by the Lebedev Physical Institute in Moscow, Russia, in 1992 and by the University of Maryland Baltimore County, USA, in 1993, respectively. Afterwards, it was decided that the workshop series should be held every two years. Thus the fourth meeting took place at the University of Shanxi in China and was supported by the International Union of Pure and Applied Physics (IUPAP). The next three meetings in 1997, 1999 and 2001 were held in Lake Balatonfüred, Hungary, in Naples, Italy, and in Boston, USA, respectively. All of them were sponsored by IUPAP. The ninth workshop will take place in Besançon, France, in 2005. The conference has now become one of the major international meetings on quantum optics and the foundations of quantum mechanics, where most of the active research groups throughout the world present their new results. Accordingly this conference has been able to align itself to the current trend in quantum optics and quantum mechanics. The Puebla meeting covered most extensively the following areas: quantum measurements, quantum computing and information theory, trapped atoms and degenerate gases, and the generation and characterization of quantum states of light. The meeting also covered squeeze-like transformations in areas other than quantum optics, such as atomic physics, nuclear physics, statistical physics and relativity, as well as optical devices. There were many new participants at this meeting, particularly from Latin American countries including, of course, Mexico. There were many talks on the subjects traditionally covered in this conference series, including quantum fluctuations, different forms of squeezing, unlike kinds of nonclassical states of light, and distinct representations of the quantum superposition principle, such as even and odd coherent states. The entanglement phenomenon, frequently in the form of the EPR paradox, is responsible for the main advantages of quantum engineering compared with classical methods. Even though entanglement has been known since the early days of quantum mechanics, its properties, such as the most appropriate entanglement measures, are still under current investigation. The phenomena of dissipations and decoherence of the initial pure states are very important because the fast decoherence can destroy all the advantages of quantum processes in teleportation, quantum computing and image processing. Due to this, methods of controlling the decoherence, such as by the use of different kinds of nonlinearities and deformations, are also under study. From the very beginning of quantum mechanics, the uncertainty relations were basic inequalities distinguishing the classical and quantum worlds. Among the theoretical methods for quantum optics and quantum mechanics, this conference covered phase space and group representations, such as the Wigner and probability distribution functions, which provide an alternative approach to the Schr\\"odinger or Heisenberg picture. Different forms of probability representations of quantum states are important tools to be applied in studying various quantum phenomena, such as quantum interference, decoherence and quantum tomography. They have been established also as a very useful tool in all branches of classical optics. From the mathematical point of view, it is well known that the coherent and squeezed states are representations of the Lorentz group. It was noted throughout the conference that another form of the Lorentz group, namely, the 2 x 2 representation of the SL(2,c) group, is becoming more prominent while providing the mathematical basis for the Poincaré sphere, entanglement, qubits and decoherence, as well as classical ray optics traditionally based on 2 x 2 `ABCD' matrices. The contributions of this special issue cover the most recent trends in all areas of quantum optics and the foundations of quantum mechanics.

Quantum feedback cooling of a mechanical oscillator using variational measurements: tweaking Heisenberg’s microscope

NASA Astrophysics Data System (ADS)

Habibi, Hojat; Zeuthen, Emil; Ghanaatshoar, Majid; Hammerer, Klemens

2016-08-01

We revisit the problem of preparing a mechanical oscillator in the vicinity of its quantum-mechanical ground state by means of feedback cooling based on continuous optical detection of the oscillator position. In the parameter regime relevant to ground-state cooling, the optical back-action and imprecision noise set the bottleneck of achievable cooling and must be carefully balanced. This can be achieved by adapting the phase of the local oscillator in the homodyne detection realizing a so-called variational measurement. The trade-off between accurate position measurement and minimal disturbance can be understood in terms of Heisenberg’s microscope and becomes particularly relevant when the measurement and feedback processes happen to be fast within the quantum coherence time of the system to be cooled. This corresponds to the regime of large quantum cooperativity {C}{{q}}≳ 1, which was achieved in recent experiments on feedback cooling. Our method provides a simple path to further pushing the limits of current state-of-the-art experiments in quantum optomechanics.

Quantum Chemical Mass Spectrometry: Verification and Extension of the Mobile Proton Model for Histidine

NASA Astrophysics Data System (ADS)

Cautereels, Julie; Blockhuys, Frank

2017-06-01

The quantum chemical mass spectrometry for materials science (QCMS2) method is used to verify the proposed mechanism for proton transfer - the Mobile Proton Model (MPM) - by histidine for ten XHS tripeptides, based on quantum chemical calculations at the DFT/B3LYP/6-311+G* level of theory. The fragmentations of the different intermediate structures in the MPM mechanism are studied within the QCMS2 framework, and the energetics of the proposed mechanism itself and those of the fragmentations of the intermediate structures are compared, leading to the computational confirmation of the MPM. In addition, the calculations suggest that the mechanism should be extended from considering only the formation of five-membered ring intermediates to include larger-ring intermediates. [Figure not available: see fulltext.

Determinism Beneath Composite Quantum Systems

NASA Astrophysics Data System (ADS)

Blasone, Massimo; Vitiello, Giuseppe; Jizba, Petr; Scardigli, Fabio

This paper aims at the development of 't Hooft's quantization proposal to describe composite quantum mechanical systems. In particular, we show how 't Hooft's method can be utilized to obtain from two classical Bateman oscillators a composite quantum system corresponding to a quantum isotonic oscillator. For a suitable range of parameters, the composite system can be also interpreted as a particle in an effective magnetic field interacting through a spin-orbital interaction term. In the limit of a large separation from the interaction region we can identify the irreducible subsystems with two independent quantum oscillators.

Complexity of the Quantum Adiabatic Algorithm

NASA Technical Reports Server (NTRS)

Hen, Itay

2013-01-01

The Quantum Adiabatic Algorithm (QAA) has been proposed as a mechanism for efficiently solving optimization problems on a quantum computer. Since adiabatic computation is analog in nature and does not require the design and use of quantum gates, it can be thought of as a simpler and perhaps more profound method for performing quantum computations that might also be easier to implement experimentally. While these features have generated substantial research in QAA, to date there is still a lack of solid evidence that the algorithm can outperform classical optimization algorithms.

Coherence properties and quantum state transportation in an optical conveyor belt.

PubMed

Kuhr, S; Alt, W; Schrader, D; Dotsenko, I; Miroshnychenko, Y; Rosenfeld, W; Khudaverdyan, M; Gomer, V; Rauschenbeutel, A; Meschede, D

2003-11-21

We have prepared and detected quantum coherences of trapped cesium atoms with long dephasing times. Controlled transport by an "optical conveyor belt" over macroscopic distances preserves the atomic coherence with slight reduction of coherence time. The limiting dephasing effects are experimentally identified, and we present an analytical model of the reversible and irreversible dephasing mechanisms. Our experimental methods are applicable at the single-atom level. Coherent quantum bit operations along with quantum state transport open the route towards a "quantum shift register" of individual neutral atoms.

The Formalism of Quantum Mechanics Specified by Covariance Properties

NASA Astrophysics Data System (ADS)

Nisticò, G.

2009-03-01

The known methods, due for instance to G.W. Mackey and T.F. Jordan, which exploit the transformation properties with respect to the Euclidean and Galileian group to determine the formalism of the Quantum Theory of a localizable particle, fail in the case that the considered transformations are not symmetries of the physical system. In the present work we show that the formalism of standard Quantum Mechanics for a particle without spin can be completely recovered by exploiting the covariance properties with respect to the group of Euclidean transformations, without requiring that these transformations are symmetries of the physical system.

Security analysis with improved design of post-confirmation mechanism for quantum sealed-bid auction with single photons

NASA Astrophysics Data System (ADS)

Zhang, Ke-Jia; Kwek, Leong-Chuan; Ma, Chun-Guang; Zhang, Long; Sun, Hong-Wei

2018-02-01

Quantum sealed-bid auction (QSA) has been widely studied in quantum cryptography. For a successful auction, post-confirmation is regarded as an important mechanism to make every bidder verify the identity of the winner after the auctioneer has announced the result. However, since the auctioneer may be dishonest and collude with malicious bidders in practice, some potential loopholes could exist. In this paper, we point out two types of collusion attacks for a particular post-confirmation technique with EPR pairs. And it is not difficult to see that there exists no unconditionally secure post-confirmation mechanism in the existing QSA model, if the dishonest participants have the ability to control multiparticle entanglement. In the view of this, we note that some secure implementation could exist if the participants are supposed to be semi-quantum, i.e., they can only control single photons. Finally, two potential methods to design post-confirmation mechanism are presented in this restricted scenario.

Challenges in large scale quantum mechanical calculations: Challenges in large scale quantum mechanical calculations

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

Ratcliff, Laura E.; Mohr, Stephan; Huhs, Georg

2016-11-07

During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles calculations of systems containing up to a few hundred atoms have become a standard in many branches of science. The sizes of the systems which can be simulated have increased even further during recent years, and quantum-mechanical calculations of systems up to many thousands of atoms are nowadays possible. This opens up new appealing possibilities, in particular for interdisciplinary work, bridging together communities of different needs andmore » sensibilities. In this review we will present the current status of this topic, and will also give an outlook on the vast multitude of applications, challenges and opportunities stimulated by electronic structure calculations, making this field an important working tool and bringing together researchers of many different domains.« less

Bound state solution of Dirac equation for 3D harmonics oscillator plus trigonometric scarf noncentral potential using SUSY QM approach

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

Cari, C., E-mail: carinln@yahoo.com; Suparmi, A., E-mail: carinln@yahoo.com

2014-09-30

Dirac equation of 3D harmonics oscillator plus trigonometric Scarf non-central potential for spin symmetric case is solved using supersymmetric quantum mechanics approach. The Dirac equation for exact spin symmetry reduces to Schrodinger like equation. The relativistic energy and wave function for spin symmetric case are simply obtained using SUSY quantum mechanics method and idea of shape invariance.

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

Quantum kernel applications in medicinal chemistry.

PubMed

Huang, Lulu; Massa, Lou

2012-07-01

Progress in the quantum mechanics of biological molecules is being driven by computational advances. The notion of quantum kernels can be introduced to simplify the formalism of quantum mechanics, making it especially suitable for parallel computation of very large biological molecules. The essential idea is to mathematically break large biological molecules into smaller kernels that are calculationally tractable, and then to represent the full molecule by a summation over the kernels. The accuracy of the kernel energy method (KEM) is shown by systematic application to a great variety of molecular types found in biology. These include peptides, proteins, DNA and RNA. Examples are given that explore the KEM across a variety of chemical models, and to the outer limits of energy accuracy and molecular size. KEM represents an advance in quantum biology applicable to problems in medicine and drug design.

The prediction of crystal structure by merging knowledge methods with first principles quantum mechanics

NASA Astrophysics Data System (ADS)

Ceder, Gerbrand

2007-03-01

The prediction of structure is a key problem in computational materials science that forms the platform on which rational materials design can be performed. Finding structure by traditional optimization methods on quantum mechanical energy models is not possible due to the complexity and high dimensionality of the coordinate space. An unusual, but efficient solution to this problem can be obtained by merging ideas from heuristic and ab initio methods: In the same way that scientist build empirical rules by observation of experimental trends, we have developed machine learning approaches that extract knowledge from a large set of experimental information and a database of over 15,000 first principles computations, and used these to rapidly direct accurate quantum mechanical techniques to the lowest energy crystal structure of a material. Knowledge is captured in a Bayesian probability network that relates the probability to find a particular crystal structure at a given composition to structure and energy information at other compositions. We show that this approach is highly efficient in finding the ground states of binary metallic alloys and can be easily generalized to more complex systems.

Beyond computational difficulties: Survey of the two decades from the elaboration to the extensive application of the Hartree-Fock method

NASA Astrophysics Data System (ADS)

Martinez, Jean-Philippe

2017-11-01

The Hartree-Fock method, one of the first applications of the new quantum mechanics in the frame of the many-body problem, had been elaborated by Rayner Douglas Hartree in 1928 and Vladimir Fock in 1930. Promptly, the challenge of tedious computations was being discussed and it is well known that the application of the method benefited greatly from the development of computers from the mid-to-late 1950s. However, the years from 1930 to 1950 were by no means years of stagnation, as the method was the object of several considerations related to its mathematical formulation, possible extension, and conceptual understanding. Thus, with a focus on the respective attitudes of Hartree and Fock, in particular with respect to the concept of quantum exchange, the present work puts forward some mathematical and conceptual clarifications, which played an important role for a better understanding of the many-body problem in quantum mechanics.

Thermal helium clusters at 3.2 Kelvin in classical and semiclassical simulations

NASA Astrophysics Data System (ADS)

Schulte, J.

1993-03-01

The thermodynamic stability of4He4-13 at 3.2 K is investigated with the classical Monte Carlo method, with the semiclassical path-integral Monte Carlo (PIMC) method, and with the semiclassical all-order many-body method. In the all-order many-body simulation the dipole-dipole approximation including short-range correction is used. The resulting stability plots are discussed and related to recent TOF experiments by Stephens and King. It is found that with classical Monte Carlo of course the characteristics of the measured mass spectrum cannot be resolved. With PIMC, switching on more and more quantum mechanics. by raising the number of virtual time steps results in more structure in the stability plot, but this did not lead to sufficient agreement with the TOF experiment. Only the all-order many-body method resolved the characteristic structures of the measured mass spectrum, including magic numbers. The result shows the influence of quantum statistics and quantum mechanics on the stability of small neutral helium clusters.

Variational method for calculating the binding energy of the base state of an impurity D- centered on a quantum dot of GaAs-Ga1-xAlxAs

NASA Astrophysics Data System (ADS)

Durán-Flórez, F.; Caicedo, L. C.; Gonzalez, J. E.

2018-04-01

In quantum mechanics it is very difficult to obtain exact solutions, therefore, it is necessary to resort to tools and methods that facilitate the calculations of the solutions of these systems, one of these methods is the variational method that consists in proposing a wave function that depend on several parameters that are adjusted to get close to the exact solution. Authors in the past have performed calculations applying this method using exponential and Gaussian orbital functions with linear and quadratic correlation factors. In this paper, a Gaussian function with a linear correlation factor is proposed, for the calculation of the binding energy of an impurity D ‑ centered on a quantum dot of radius r, the Gaussian function is dependent on the radius of the quantum dot.

Hidden Statistics of Schroedinger Equation

NASA Technical Reports Server (NTRS)

Zak, Michail

2011-01-01

Work was carried out in determination of the mathematical origin of randomness in quantum mechanics and creating a hidden statistics of Schr dinger equation; i.e., to expose the transitional stochastic process as a "bridge" to the quantum world. The governing equations of hidden statistics would preserve such properties of quantum physics as superposition, entanglement, and direct-product decomposability while allowing one to measure its state variables using classical methods.

Numerical methods for studying anharmonic oscillator approximations to the phi super 4 sub 2 quantum field theory

NASA Technical Reports Server (NTRS)

Isaacson, D.; Marchesin, D.; Paes-Leme, P. J.

1980-01-01

This paper is an expanded version of a talk given at the 1979 T.I.C.O.M. conference. It is a self-contained introduction, for applied mathematicians and numerical analysts, to quantum mechanics and quantum field theory. It also contains a brief description of the authors' numerical approach to the problems of quantum field theory, which may best be summarized by the question; Can we compute the eigenvalues and eigenfunctions of Schrodinger operators in infinitely many variables.

Quantum Biometrics with Retinal Photon Counting

NASA Astrophysics Data System (ADS)

Loulakis, M.; Blatsios, G.; Vrettou, C. S.; Kominis, I. K.

2017-10-01

It is known that the eye's scotopic photodetectors, rhodopsin molecules, and their associated phototransduction mechanism leading to light perception, are efficient single-photon counters. We here use the photon-counting principles of human rod vision to propose a secure quantum biometric identification based on the quantum-statistical properties of retinal photon detection. The photon path along the human eye until its detection by rod cells is modeled as a filter having a specific transmission coefficient. Precisely determining its value from the photodetection statistics registered by the conscious observer is a quantum parameter estimation problem that leads to a quantum secure identification method. The probabilities for false-positive and false-negative identification of this biometric technique can readily approach 10-10 and 10-4, respectively. The security of the biometric method can be further quantified by the physics of quantum measurements. An impostor must be able to perform quantum thermometry and quantum magnetometry with energy resolution better than 10-9ℏ , in order to foil the device by noninvasively monitoring the biometric activity of a user.

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.

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.

Deterministic nonclassicality for quantum-mechanical oscillators in thermal states

NASA Astrophysics Data System (ADS)

Marek, Petr; Lachman, Lukáš; Slodička, Lukáš; Filip, Radim

2016-07-01

Quantum nonclassicality is the basic building stone for the vast majority of quantum information applications and methods of its generation are at the forefront of research. One of the obstacles any method needs to clear is the looming presence of decoherence and noise which act against the nonclassicality and often erase it completely. In this paper we show that nonclassical states of a quantum harmonic oscillator initially in thermal equilibrium states can be deterministically created by coupling it to a single two-level system. This can be achieved even in the absorption regime in which the two-level system is initially in the ground state. The method is resilient to noise and it may actually benefit from it, as witnessed by the systems with higher thermal energy producing more nonclassical states.

Hybrid Semiclassical Theory of Quantum Quenches in One-Dimensional Systems

NASA Astrophysics Data System (ADS)

Moca, Cǎtǎlin Paşcu; Kormos, Márton; Zaránd, Gergely

2017-09-01

We develop a hybrid semiclassical method to study the time evolution of one-dimensional quantum systems in and out of equilibrium. Our method handles internal degrees of freedom completely quantum mechanically by a modified time-evolving block decimation method while treating orbital quasiparticle motion classically. We can follow dynamics up to time scales well beyond the reach of standard numerical methods to observe the crossover between preequilibrated and locally phase equilibrated states. As an application, we investigate the quench dynamics and phase fluctuations of a pair of tunnel-coupled one-dimensional Bose condensates. We demonstrate the emergence of soliton-collision-induced phase propagation, soliton-entropy production, and multistep thermalization. Our method can be applied to a wide range of gapped one-dimensional systems.

Effects of Shannon entropy and electric field on polaron in RbCl triangular quantum dot

NASA Astrophysics Data System (ADS)

M, Tiotsop; A, J. Fotue; S, C. Kenfack; N, Issofa; H, Fotsin; L, C. Fai

2016-04-01

In this paper, the time evolution of the quantum mechanical state of a polaron is examined using the Pekar type variational method on the condition of the electric-LO-phonon strong-coupling and polar angle in RbCl triangular quantum dot. We obtain the eigenenergies, and the eigenfunctions of the ground state, and the first excited state respectively. This system in a quantum dot can be treated as a two-level quantum system qubit and the numerical calculations are performed. The effects of Shannon entropy and electric field on the polaron in the RbCl triangular quantum dot are also studied.

Hypergeometric type operators and their supersymmetric partners

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

Cotfas, Nicolae; Cotfas, Liviu Adrian

2011-05-15

The generalization of the factorization method performed by Mielnik [J. Math. Phys. 25, 3387 (1984)] opened new ways to generate exactly solvable potentials in quantum mechanics. We present an application of Mielnik's method to hypergeometric type operators. It is based on some solvable Riccati equations and leads to a unitary description of the quantum systems exactly solvable in terms of orthogonal polynomials or associated special functions.

The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations: The Case of the Green Fluorescent Protein.

PubMed

Nåbo, Lina J; Olsen, Jógvan Magnus Haugaard; Martínez, Todd J; Kongsted, Jacob

2017-12-12

The calculation of spectral properties for photoactive proteins is challenging because of the large cost of electronic structure calculations on large systems. Mixed quantum mechanical (QM) and molecular mechanical (MM) methods are typically employed to make such calculations computationally tractable. This study addresses the connection between the minimal QM region size and the method used to model the MM region in the calculation of absorption properties-here exemplified for calculations on the green fluorescent protein. We find that polarizable embedding is necessary for a qualitatively correct description of the MM region, and that this enables the use of much smaller QM regions compared to fixed charge electrostatic embedding. Furthermore, absorption intensities converge very slowly with system size and inclusion of effective external field effects in the MM region through polarizabilities is therefore very important. Thus, this embedding scheme enables accurate prediction of intensities for systems that are too large to be treated fully quantum mechanically.

A Practical Quantum Mechanics Molecular Mechanics Method for the Dynamical Study of Reactions in Biomolecules.

PubMed

Mendieta-Moreno, Jesús I; Marcos-Alcalde, Iñigo; Trabada, Daniel G; Gómez-Puertas, Paulino; Ortega, José; Mendieta, Jesús

2015-01-01

Quantum mechanics/molecular mechanics (QM/MM) methods are excellent tools for the modeling of biomolecular reactions. Recently, we have implemented a new QM/MM method (Fireball/Amber), which combines an efficient density functional theory method (Fireball) and a well-recognized molecular dynamics package (Amber), offering an excellent balance between accuracy and sampling capabilities. Here, we present a detailed explanation of the Fireball method and Fireball/Amber implementation. We also discuss how this tool can be used to analyze reactions in biomolecules using steered molecular dynamics simulations. The potential of this approach is shown by the analysis of a reaction catalyzed by the enzyme triose-phosphate isomerase (TIM). The conformational space and energetic landscape for this reaction are analyzed without a priori assumptions about the protonation states of the different residues during the reaction. The results offer a detailed description of the reaction and reveal some new features of the catalytic mechanism. In particular, we find a new reaction mechanism that is characterized by the intramolecular proton transfer from O1 to O2 and the simultaneous proton transfer from Glu 165 to C2. Copyright © 2015 Elsevier Inc. All rights reserved.

"Quantum Interference with Slits" Revisited

ERIC Educational Resources Information Center

Rothman, Tony; Boughn, Stephen

2011-01-01

Marcella has presented a straightforward technique employing the Dirac formalism to calculate single- and double-slit interference patterns. He claims that no reference is made to classical optics or scattering theory and that his method therefore provides a purely quantum mechanical description of these experiments. He also presents his…

Multipartite Einstein-Podolsky-Rosen steering and genuine tripartite entanglement with optical networks

NASA Astrophysics Data System (ADS)

Armstrong, Seiji; Wang, Meng; Teh, Run Yan; Gong, Qihuang; He, Qiongyi; Janousek, Jiri; Bachor, Hans-Albert; Reid, Margaret D.; Lam, Ping Koy

2015-02-01

Einstein, Podolsky and Rosen (EPR) pointed out in their famous paradox that two quantum-entangled particles can have perfectly correlated positions and momenta. Such correlations give evidence for the nonlocality of quantum mechanics and form the basis for quantum cryptography and teleportation. EPR steering is the nonlocality associated with the EPR paradox and has traditionally been investigated between only two parties. Using optical networks and efficient detection, we present experimental observations of multiparty EPR steering and of the genuine entanglement of three intense optical beams. We entangle the quadrature phase amplitudes of distinct fields, in analogy to the position-momentum entanglement of the original paradox. Our experiments complement tests of quantum mechanics that have entangled small systems or have demonstrated tripartite inseparability. Our methods establish principles for the development of multiparty quantum communication protocols with asymmetric observers, and can be extended to qubits, whether photonic, atomic, superconducting, or otherwise.

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.

DFT simulation, quantum chemical electronic structure, spectroscopic and structure-activity investigations of 4-acetylpyridine

NASA Astrophysics Data System (ADS)

Atilgan, A.; Yurdakul, Ş.; Erdogdu, Y.; Güllüoğlu, M. T.

2018-06-01

The spectroscopic (UV-Vis and infrared), structural and some electronic property observations of the 4-acetylpyridine (4-AP) were reported, which are investigated by using some spectral methods and DFT calculations. FT-IR spectra were obtained for 4-AP at room temperature in the region 4000 cm-1- 400 cm-1. In the DFT calculations, the B3LYP functional with 6-311G++G(d,p) basis set was applied to carry out the quantum mechanical calculations. The Fourier Transform Infrared (FT-IR) and FT-Raman spectra were interpreted by using of normal coordinate analysis based on scaled quantum mechanical force field. The present work expands our understanding of the both the vibrational and structural properties as well as some electronic properties of the 4-AP by means of the theoretical and experimental methods.

Quantum Monte Carlo study of the transverse-field quantum Ising model on infinite-dimensional structures

NASA Astrophysics Data System (ADS)

Baek, Seung Ki; Um, Jaegon; Yi, Su Do; Kim, Beom Jun

2011-11-01

In a number of classical statistical-physical models, there exists a characteristic dimensionality called the upper critical dimension above which one observes the mean-field critical behavior. Instead of constructing high-dimensional lattices, however, one can also consider infinite-dimensional structures, and the question is whether this mean-field character extends to quantum-mechanical cases as well. We therefore investigate the transverse-field quantum Ising model on the globally coupled network and on the Watts-Strogatz small-world network by means of quantum Monte Carlo simulations and the finite-size scaling analysis. We confirm that both of the structures exhibit critical behavior consistent with the mean-field description. In particular, we show that the existing cumulant method has difficulty in estimating the correct dynamic critical exponent and suggest that an order parameter based on the quantum-mechanical expectation value can be a practically useful numerical observable to determine critical behavior when there is no well-defined dimensionality.

Quantum Steering Inequality with Tolerance for Measurement-Setting Errors: Experimentally Feasible Signature of Unbounded Violation

NASA Astrophysics Data System (ADS)

Rutkowski, Adam; Buraczewski, Adam; Horodecki, Paweł; Stobińska, Magdalena

2017-01-01

Quantum steering is a relatively simple test for proving that the values of quantum-mechanical measurement outcomes come into being only in the act of measurement. By exploiting quantum correlations, Alice can influence—steer—Bob's physical system in a way that is impossible in classical mechanics, as shown by the violation of steering inequalities. Demonstrating this and similar quantum effects for systems of increasing size, approaching even the classical limit, is a long-standing challenging problem. Here, we prove an experimentally feasible unbounded violation of a steering inequality. We derive its universal form where tolerance for measurement-setting errors is explicitly built in by means of the Deutsch-Maassen-Uffink entropic uncertainty relation. Then, generalizing the mutual unbiasedness, we apply the inequality to the multisinglet and multiparticle bipartite Bell state. However, the method is general and opens the possibility of employing multiparticle bipartite steering for randomness certification and development of quantum technologies, e.g., random access codes.

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.

Ab initio quantum chemistry: methodology and applications.

PubMed

Friesner, Richard A

2005-05-10

This Perspective provides an overview of state-of-the-art ab initio quantum chemical methodology and applications. The methods that are discussed include coupled cluster theory, localized second-order Moller-Plesset perturbation theory, multireference perturbation approaches, and density functional theory. The accuracy of each approach for key chemical properties is summarized, and the computational performance is analyzed, emphasizing significant advances in algorithms and implementation over the past decade. Incorporation of a condensed-phase environment by means of mixed quantum mechanical/molecular mechanics or self-consistent reaction field techniques, is presented. A wide range of illustrative applications, focusing on materials science and biology, are discussed briefly.

Toward quantum-like modeling of financial processes

NASA Astrophysics Data System (ADS)

Choustova, Olga

2007-05-01

We apply methods of quantum mechanics for mathematical modeling of price dynamics at the financial market. We propose to describe behavioral financial factors (e.g., expectations of traders) by using the pilot wave (Bohmian) model of quantum mechanics. Trajectories of prices are determined by two financial potentials: classical-like V(q) ("hard" market conditions, e.g., natural resources) and quantum-like U(q) (behavioral market conditions). On the one hand, our Bohmian model is a quantum-like model for the financial market, cf. with works of W. Segal, I. E. Segal, E. Haven, E. W. Piotrowski, J. Sladkowski. On the other hand, (since Bohmian mechanics provides the possibility to describe individual price trajectories) it belongs to the domain of extended research on deterministic dynamics for financial assets (C.W.J. Granger, W.A. Barnett, A. J. Benhabib, W.A. Brock, C. Sayers, J. Y. Campbell, A. W. Lo, A. C. MacKinlay, A. Serletis, S. Kuchta, M. Frank, R. Gencay, T. Stengos, M. J. Hinich, D. Patterson, D. A. Hsieh, D. T. Caplan, J.A. Scheinkman, B. LeBaron and many others).

Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach

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

Sirjoosingh, Andrew; Pak, Michael V.; Brorsen, Kurt R.

2015-06-07

The nuclear-electronic orbital (NEO) approach treats select nuclei quantum mechanically on the same level as the electrons and includes nonadiabatic effects between the electrons and the quantum nuclei. The practical implementation of this approach is challenging due to the significance of electron-nucleus dynamical correlation. Herein, we present a general extension of the previously developed reduced NEO explicitly correlated Hartree-Fock (RXCHF) approach, in which only select electronic orbitals are explicitly correlated to each quantum nuclear orbital via Gaussian-type geminal functions. Approximations of the electronic exchange between the geminal-coupled electronic orbitals and the other electronic orbitals are also explored. This general approachmore » enables computationally tractable yet accurate calculations on molecular systems with quantum protons. The RXCHF method is applied to the hydrogen cyanide (HCN) and FHF{sup −} systems, where the proton and all electrons are treated quantum mechanically. For the HCN system, only the two electronic orbitals associated with the CH covalent bond are geminal-coupled to the proton orbital. For the FHF{sup −} system, only the four electronic orbitals associated with the two FH covalent bonds are geminal-coupled to the proton orbital. For both systems, the RXCHF method produces qualitatively accurate nuclear densities, in contrast to mean field-based NEO approaches. The development and implementation of the RXCHF method provide the framework to perform calculations on systems such as proton-coupled electron transfer reactions, where electron-proton nonadiabatic effects are important.« less

Momentum Distribution as a Fingerprint of Quantum Delocalization in Enzymatic Reactions: Open-Chain Path-Integral Simulations of Model Systems and the Hydride Transfer in Dihydrofolate Reductase.

PubMed

Engel, Hamutal; Doron, Dvir; Kohen, Amnon; Major, Dan Thomas

2012-04-10

The inclusion of nuclear quantum effects such as zero-point energy and tunneling is of great importance in studying condensed phase chemical reactions involving the transfer of protons, hydrogen atoms, and hydride ions. In the current work, we derive an efficient quantum simulation approach for the computation of the momentum distribution in condensed phase chemical reactions. The method is based on a quantum-classical approach wherein quantum and classical simulations are performed separately. The classical simulations use standard sampling techniques, whereas the quantum simulations employ an open polymer chain path integral formulation which is computed using an efficient Monte Carlo staging algorithm. The approach is validated by applying it to a one-dimensional harmonic oscillator and symmetric double-well potential. Subsequently, the method is applied to the dihydrofolate reductase (DHFR) catalyzed reduction of 7,8-dihydrofolate by nicotinamide adenine dinucleotide phosphate hydride (NADPH) to yield S-5,6,7,8-tetrahydrofolate and NADP(+). The key chemical step in the catalytic cycle of DHFR involves a stereospecific hydride transfer. In order to estimate the amount of quantum delocalization, we compute the position and momentum distributions for the transferring hydride ion in the reactant state (RS) and transition state (TS) using a recently developed hybrid semiempirical quantum mechanics-molecular mechanics potential energy surface. Additionally, we examine the effect of compression of the donor-acceptor distance (DAD) in the TS on the momentum distribution. The present results suggest differential quantum delocalization in the RS and TS, as well as reduced tunneling upon DAD compression.

A multi-level quantum mechanics and molecular mechanics study of SN2 reaction at nitrogen: NH2Cl + OH(-) in aqueous solution.

PubMed

Lv, Jing; Zhang, Jingxue; Wang, Dunyou

2016-02-17

We employed a multi-level quantum mechanics and molecular mechanics approach to study the reaction NH2Cl + OH(-) in aqueous solution. The multi-level quantum method (including the DFT method with both the B3LYP and M06-2X exchange-correlation functionals and the CCSD(T) method, and both methods with the aug-cc-pVDZ basis set) was used to treat the quantum reaction region in different stages of the calculation in order to obtain an accurate potential of mean force. The obtained free energy activation barriers at the DFT/MM level of theory yielded a big difference of 21.8 kcal mol(-1) with the B3LYP functional and 27.4 kcal mol(-1) with the M06-2X functional respectively. Nonetheless, the barrier heights become very close when shifted from DFT to CCSD(T): 22.4 kcal mol(-1) and 22.9 kcal mol(-1) at CCSD(T)(B3LYP)/MM and CCSD(T)(M06-2X)/MM levels of theory, respectively. The free reaction energy obtained using CCSD(T)(M06-2X)/MM shows an excellent agreement with the one calculated using the available gas-phase data. Aqueous solution plays a significant role in shaping the reaction profile. In total, the water solution contributes 13.3 kcal mol(-1) and 14.6 kcal mol(-1) to the free energy barrier heights at CCSD(T)(B3LYP)/MM and CCSD(T)(M06-2X)/MM respectively. The title reaction at nitrogen is a faster reaction than the corresponding reaction at carbon, CH3Cl + OH(-).

Efficient approach to obtain free energy gradient using QM/MM MD simulation

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

Asada, Toshio; Koseki, Shiro; The Research Institute for Molecular Electronic Devices

2015-12-31

The efficient computational approach denoted as charge and atom dipole response kernel (CDRK) model to consider polarization effects of the quantum mechanical (QM) region is described using the charge response and the atom dipole response kernels for free energy gradient (FEG) calculations in the quantum mechanical/molecular mechanical (QM/MM) method. CDRK model can reasonably reproduce energies and also energy gradients of QM and MM atoms obtained by expensive QM/MM calculations in a drastically reduced computational time. This model is applied on the acylation reaction in hydrated trypsin-BPTI complex to optimize the reaction path on the free energy surface by means ofmore » FEG and the nudged elastic band (NEB) method.« less

Photodissociation of quantum state-selected diatomic molecules yields new insight into ultracold chemistry

NASA Astrophysics Data System (ADS)

McDonald, Mickey; McGuyer, Bart H.; Lee, Chih-Hsi; Apfelbeck, Florian; Zelevinsky, Tanya

2016-05-01

When a molecule is subjected to a sufficiently energetic photon it can break apart into fragments through a process called ``photodissociation''. For over 70 years this simple chemical reaction has served as a vital experimental tool for acquiring information about molecular structure, since the character of the photodissociative transition can be inferred by measuring the 3D photofragment angular distribution (PAD). While theoretical understanding of this process has gradually evolved from classical considerations to a fully quantum approach, experiments to date have not yet revealed the full quantum nature of this process. In my talk I will describe recent experiments involving the photodissociation of ultracold, optical lattice-trapped, and fully quantum state-resolved 88Sr2 molecules. Optical absorption images of the PADs produced in these experiments reveal features which are inherently quantum mechanical in nature, such as matter-wave interference between output channels, and are sensitive to the quantum statistics of the molecular wavefunctions. The results of these experiments cannot be predicted using quasiclassical methods. Instead, we describe our results with a fully quantum mechanical model yielding new intuition about ultracold chemistry.

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

Conservative Diffusions: a Constructive Approach to Nelson's Stochastic Mechanics.

NASA Astrophysics Data System (ADS)

Carlen, Eric Anders

In Nelson's stochastic mechanics, quantum phenomena are described in terms of diffusions instead of wave functions; this thesis is a study of that description. We emphasize that we are concerned here with the possibility of describing, as opposed to explaining, quantum phenomena in terms of diffusions. In this direction, the following questions arise: "Do the diffusions of stochastic mechanics--which are formally given by stochastic differential equations with extremely singular coefficients--really exist?" Given that they exist, one can ask, "Do these diffusions have physically reasonable sample path behavior, and can we use information about sample paths to study the behavior of physical systems?" These are the questions we treat in this thesis. In Chapter I we review stochastic mechanics and diffusion theory, using the Guerra-Morato variational principle to establish the connection with the Schroedinger equation. This chapter is largely expository; however, there are some novel features and proofs. In Chapter II we settle the first of the questions raised above. Using PDE methods, we construct the diffusions of stochastic mechanics. Our result is sufficiently general to be of independent mathematical interest. In Chapter III we treat potential scattering in stochastic mechanics and discuss direct probabilistic methods of studying quantum scattering problems. Our results provide a solid "Yes" in answer to the second question raised above.

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

Ma, Xiaoyao; Hall, Randall W.; Löffler, Frank

The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initio ground state energies for multiple geometries of the H2O, N2, and F2 molecules. The method is based on Feynman’s path integral formulation of quantum mechanics and has two stages. The first stage is called the learning stage and reduces the well-known QMC minus sign problem by optimizing the linear combinations of Slater determinants which are used in the second stage, a conventional QMC simulation. The method is tested using different vector spaces and compared to the results of other quantum chemical methodsmore » and to exact diagonalization. Our findings demonstrate that the SiLK method is accurate and reduces or eliminates the minus sign problem.« less

Using quantum chemistry muscle to flex massive systems: How to respond to something perturbing

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

Bertoni, Colleen

Computational chemistry uses the theoretical advances of quantum mechanics and the algorithmic and hardware advances of computer science to give insight into chemical problems. It is currently possible to do highly accurate quantum chemistry calculations, but the most accurate methods are very computationally expensive. Thus it is only feasible to do highly accurate calculations on small molecules, since typically more computationally efficient methods are also less accurate. The overall goal of my dissertation work has been to try to decrease the computational expense of calculations without decreasing the accuracy. In particular, my dissertation work focuses on fragmentation methods, intermolecular interactionsmore » methods, analytic gradients, and taking advantage of new hardware.« less

Generation of multiphoton entangled quantum states by means of integrated frequency combs.

PubMed

Reimer, Christian; Kues, Michael; Roztocki, Piotr; Wetzel, Benjamin; Grazioso, Fabio; Little, Brent E; Chu, Sai T; Johnston, Tudor; Bromberg, Yaron; Caspani, Lucia; Moss, David J; Morandotti, Roberto

2016-03-11

Complex optical photon states with entanglement shared among several modes are critical to improving our fundamental understanding of quantum mechanics and have applications for quantum information processing, imaging, and microscopy. We demonstrate that optical integrated Kerr frequency combs can be used to generate several bi- and multiphoton entangled qubits, with direct applications for quantum communication and computation. Our method is compatible with contemporary fiber and quantum memory infrastructures and with chip-scale semiconductor technology, enabling compact, low-cost, and scalable implementations. The exploitation of integrated Kerr frequency combs, with their ability to generate multiple, customizable, and complex quantum states, can provide a scalable, practical, and compact platform for quantum technologies. Copyright © 2016, American Association for the Advancement of Science.

Application of Canonical Effective Methods to Background-Independent Theories

NASA Astrophysics Data System (ADS)

Buyukcam, Umut

Effective formalisms play an important role in analyzing phenomena above some given length scale when complete theories are not accessible. In diverse exotic but physically important cases, the usual path-integral techniques used in a standard Quantum Field Theory approach seldom serve as adequate tools. This thesis exposes a new effective method for quantum systems, called the Canonical Effective Method, which owns particularly wide applicability in backgroundindependent theories as in the case of gravitational phenomena. The central purpose of this work is to employ these techniques to obtain semi-classical dynamics from canonical quantum gravity theories. Application to non-associative quantum mechanics is developed and testable results are obtained. Types of non-associative algebras relevant for magnetic-monopole systems are discussed. Possible modifications of hypersurface deformation algebra and the emergence of effective space-times are presented. iii.

Non-Markovian generalization of the Lindblad theory of open quantum systems

NASA Astrophysics Data System (ADS)

Breuer, Heinz-Peter

2007-02-01

A systematic approach to the non-Markovian quantum dynamics of open systems is given by the projection operator techniques of nonequilibrium statistical mechanics. Combining these methods with concepts from quantum information theory and from the theory of positive maps, we derive a class of correlated projection superoperators that take into account in an efficient way statistical correlations between the open system and its environment. The result is used to develop a generalization of the Lindblad theory to the regime of highly non-Markovian quantum processes in structured environments.

Secure Multiparty Quantum Computation for Summation and Multiplication.

PubMed

Shi, Run-hua; Mu, Yi; Zhong, Hong; Cui, Jie; Zhang, Shun

2016-01-21

As a fundamental primitive, Secure Multiparty Summation and Multiplication can be used to build complex secure protocols for other multiparty computations, specially, numerical computations. However, there is still lack of systematical and efficient quantum methods to compute Secure Multiparty Summation and Multiplication. In this paper, we present a novel and efficient quantum approach to securely compute the summation and multiplication of multiparty private inputs, respectively. Compared to classical solutions, our proposed approach can ensure the unconditional security and the perfect privacy protection based on the physical principle of quantum mechanics.

Secure Multiparty Quantum Computation for Summation and Multiplication

PubMed Central

Shi, Run-hua; Mu, Yi; Zhong, Hong; Cui, Jie; Zhang, Shun

2016-01-01

As a fundamental primitive, Secure Multiparty Summation and Multiplication can be used to build complex secure protocols for other multiparty computations, specially, numerical computations. However, there is still lack of systematical and efficient quantum methods to compute Secure Multiparty Summation and Multiplication. In this paper, we present a novel and efficient quantum approach to securely compute the summation and multiplication of multiparty private inputs, respectively. Compared to classical solutions, our proposed approach can ensure the unconditional security and the perfect privacy protection based on the physical principle of quantum mechanics. PMID:26792197

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

Ma, Xiaoyao; Hall, Randall W.; Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803

The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initio ground state energies for multiple geometries of the H{sub 2}O, N{sub 2}, and F{sub 2} molecules. The method is based on Feynman’s path integral formulation of quantum mechanics and has two stages. The first stage is called the learning stage and reduces the well-known QMC minus sign problem by optimizing the linear combinations of Slater determinants which are used in the second stage, a conventional QMC simulation. The method is tested using different vector spaces and compared to the results of othermore » quantum chemical methods and to exact diagonalization. Our findings demonstrate that the SiLK method is accurate and reduces or eliminates the minus sign problem.« less

Imaging Correlations in Heterodyne Spectra for Quantum Displacement Sensing

NASA Astrophysics Data System (ADS)

Pontin, A.; Lang, J. E.; Chowdhury, A.; Vezio, P.; Marino, F.; Morana, B.; Serra, E.; Marin, F.; Monteiro, T. S.

2018-01-01

The extraordinary sensitivity of the output field of an optical cavity to small quantum-scale displacements has led to breakthroughs such as the first detection of gravitational waves and of the motions of quantum ground-state cooled mechanical oscillators. While heterodyne detection of the output optical field of an optomechanical system exhibits asymmetries which provide a key signature that the mechanical oscillator has attained the quantum regime, important quantum correlations are lost. In turn, homodyning can detect quantum squeezing in an optical quadrature but loses the important sideband asymmetries. Here we introduce and experimentally demonstrate a new technique, subjecting the autocorrelators of the output current to filter functions, which restores the lost heterodyne correlations (whether classical or quantum), drastically augmenting the useful information accessible. The filtering even adjusts for moderate errors in the locking phase of the local oscillator. Hence we demonstrate the single-shot measurement of hundreds of different field quadratures allowing the rapid imaging of detailed features from a simple heterodyne trace. We also obtain a spectrum of hybrid homodyne-heterodyne character, with motional sidebands of combined amplitudes comparable to homodyne. Although investigated here in a thermal regime, the method's robustness and generality represents a promising new approach to sensing of quantum-scale displacements.

Imaging Correlations in Heterodyne Spectra for Quantum Displacement Sensing.

PubMed

Pontin, A; Lang, J E; Chowdhury, A; Vezio, P; Marino, F; Morana, B; Serra, E; Marin, F; Monteiro, T S

2018-01-12

The extraordinary sensitivity of the output field of an optical cavity to small quantum-scale displacements has led to breakthroughs such as the first detection of gravitational waves and of the motions of quantum ground-state cooled mechanical oscillators. While heterodyne detection of the output optical field of an optomechanical system exhibits asymmetries which provide a key signature that the mechanical oscillator has attained the quantum regime, important quantum correlations are lost. In turn, homodyning can detect quantum squeezing in an optical quadrature but loses the important sideband asymmetries. Here we introduce and experimentally demonstrate a new technique, subjecting the autocorrelators of the output current to filter functions, which restores the lost heterodyne correlations (whether classical or quantum), drastically augmenting the useful information accessible. The filtering even adjusts for moderate errors in the locking phase of the local oscillator. Hence we demonstrate the single-shot measurement of hundreds of different field quadratures allowing the rapid imaging of detailed features from a simple heterodyne trace. We also obtain a spectrum of hybrid homodyne-heterodyne character, with motional sidebands of combined amplitudes comparable to homodyne. Although investigated here in a thermal regime, the method's robustness and generality represents a promising new approach to sensing of quantum-scale displacements.

Unraveling Quantum Annealers using Classical Hardness

PubMed Central

Martin-Mayor, Victor; Hen, Itay

2015-01-01

Recent advances in quantum technology have led to the development and manufacturing of experimental programmable quantum annealing optimizers that contain hundreds of quantum bits. These optimizers, commonly referred to as ‘D-Wave’ chips, promise to solve practical optimization problems potentially faster than conventional ‘classical’ computers. Attempts to quantify the quantum nature of these chips have been met with both excitement and skepticism but have also brought up numerous fundamental questions pertaining to the distinguishability of experimental quantum annealers from their classical thermal counterparts. Inspired by recent results in spin-glass theory that recognize ‘temperature chaos’ as the underlying mechanism responsible for the computational intractability of hard optimization problems, we devise a general method to quantify the performance of quantum annealers on optimization problems suffering from varying degrees of temperature chaos: A superior performance of quantum annealers over classical algorithms on these may allude to the role that quantum effects play in providing speedup. We utilize our method to experimentally study the D-Wave Two chip on different temperature-chaotic problems and find, surprisingly, that its performance scales unfavorably as compared to several analogous classical algorithms. We detect, quantify and discuss several purely classical effects that possibly mask the quantum behavior of the chip. PMID:26483257

Two-photon processes based on quantum commutators

NASA Astrophysics Data System (ADS)

Fratini, F.; Safari, L.; Amaro, P.; Santos, J. P.

2018-04-01

We developed a method to calculate two-photon processes in quantum mechanics that replaces the infinite summation over the intermediate states by a perturbation expansion. This latter consists of a series of commutators that involve position, momentum, and Hamiltonian quantum operators. We analyzed several single- and many-particle cases for which a closed-form solution to the perturbation expansion exists, as well as more complicated cases for which a solution is found by convergence. Throughout the article, Rayleigh and Raman scattering are taken as examples of two-photon processes. The present method provides a clear distinction between the Thomson scattering, regarded as classical scattering, and quantum contributions. Such a distinction lets us derive general results concerning light scattering. Finally, possible extensions to the developed formalism are discussed.

Fast, high-fidelity readout of multiple qubits

NASA Astrophysics Data System (ADS)

Bronn, N. T.; Abdo, B.; Inoue, K.; Lekuch, S.; Córcoles, A. D.; Hertzberg, J. B.; Takita, M.; Bishop, L. S.; Gambetta, J. M.; Chow, J. M.

2017-05-01

Quantum computing requires a delicate balance between coupling quantum systems to external instruments for control and readout, while providing enough isolation from sources of decoherence. Circuit quantum electrodynamics has been a successful method for protecting superconducting qubits, while maintaining the ability to perform readout [1, 2]. Here, we discuss improvements to this method that allow for fast, high-fidelity readout. Specifically, the integration of a Purcell filter, which allows us to increase the resonator bandwidth for fast readout, the incorporation of a Josephson parametric converter, which enables us to perform high-fidelity readout by amplifying the readout signal while adding the minimum amount of noise required by quantum mechanics, and custom control electronics, which provide us with the capability of fast decision and control.

Relativistic quantum mechanical calculations of electron-impact broadening for spectral lines in Be-like ions

NASA Astrophysics Data System (ADS)

Duan, B.; Bari, M. A.; Wu, Z. Q.; Jun, Y.; Li, Y. M.; Wang, J. G.

2012-11-01

Aims: We present relativistic quantum mechanical calculations of electron-impact broadening of the singlet and triplet transition 2s3s ← 2s3p in four Be-like ions from N IV to Ne VII. Methods: In our theoretical calculations, the K-matrix and related symmetry information determined by the colliding systems are generated by the DARC codes. Results: A careful comparison between our calculations and experimental results shows good agreement. Our calculated widths of spectral lines also agree with earlier theoretical results. Our investigations provide new methods of calculating electron-impact broadening parameters for plasma diagnostics.

Assignment of absolute stereostructures through quantum mechanics electronic and vibrational circular dichroism calculations.

PubMed

Dai, Peng; Jiang, Nan; Tan, Ren-Xiang

2016-01-01

Elucidation of absolute configuration of chiral molecules including structurally complex natural products remains a challenging problem in organic chemistry. A reliable method for assigning the absolute stereostructure is to combine the experimental circular dichroism (CD) techniques such as electronic and vibrational CD (ECD and VCD), with quantum mechanics (QM) ECD and VCD calculations. The traditional QM methods as well as their continuing developments make them more applicable with accuracy. Taking some chiral natural products with diverse conformations as examples, this review describes the basic concepts and new developments of QM approaches for ECD and VCD calculations in solution and solid states.

Quantitative Hydrocarbon Energies from the PMO Method.

ERIC Educational Resources Information Center

Cooper, Charles F.

1979-01-01

Details a procedure for accurately calculating the quantum mechanical energies of hydrocarbons using the perturbational molecular orbital (PMO) method, which does not require the use of a computer. (BT)

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.

Measuring entanglement entropy of a generic many-body system with a quantum switch.

PubMed

Abanin, Dmitry A; Demler, Eugene

2012-07-13

Entanglement entropy has become an important theoretical concept in condensed matter physics because it provides a unique tool for characterizing quantum mechanical many-body phases and new kinds of quantum order. However, the experimental measurement of entanglement entropy in a many-body system is widely believed to be unfeasible, owing to the nonlocal character of this quantity. Here, we propose a general method to measure the entanglement entropy. The method is based on a quantum switch (a two-level system) coupled to a composite system consisting of several copies of the original many-body system. The state of the switch controls how different parts of the composite system connect to each other. We show that, by studying the dynamics of the quantum switch only, the Rényi entanglement entropy of the many-body system can be extracted. We propose a possible design of the quantum switch, which can be realized in cold atomic systems. Our work provides a route towards testing the scaling of entanglement in critical systems as well as a method for a direct experimental detection of topological order.

Perspective: Quantum mechanical methods in biochemistry and biophysics.

PubMed

Cui, Qiang

2016-10-14

In this perspective article, I discuss several research topics relevant to quantum mechanical (QM) methods in biophysical and biochemical applications. Due to the immense complexity of biological problems, the key is to develop methods that are able to strike the proper balance of computational efficiency and accuracy for the problem of interest. Therefore, in addition to the development of novel ab initio and density functional theory based QM methods for the study of reactive events that involve complex motifs such as transition metal clusters in metalloenzymes, it is equally important to develop inexpensive QM methods and advanced classical or quantal force fields to describe different physicochemical properties of biomolecules and their behaviors in complex environments. Maintaining a solid connection of these more approximate methods with rigorous QM methods is essential to their transferability and robustness. Comparison to diverse experimental observables helps validate computational models and mechanistic hypotheses as well as driving further development of computational methodologies.

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…

Quantum chemical methods for the investigation of photoinitiated processes in biological systems: theory and applications.

PubMed

Dreuw, Andreas

2006-11-13

With the advent of modern computers and advances in the development of efficient quantum chemical computer codes, the meaningful computation of large molecular systems at a quantum mechanical level became feasible. Recent experimental effort to understand photoinitiated processes in biological systems, for instance photosynthesis or vision, at a molecular level also triggered theoretical investigations in this field. In this Minireview, standard quantum chemical methods are presented that are applicable and recently used for the calculation of excited states of photoinitiated processes in biological molecular systems. These methods comprise configuration interaction singles, the complete active space self-consistent field method, and time-dependent density functional theory and its variants. Semiempirical approaches are also covered. Their basic theoretical concepts and mathematical equations are briefly outlined, and their properties and limitations are discussed. Recent successful applications of the methods to photoinitiated processes in biological systems are described and theoretical tools for the analysis of excited states are presented.

Application of CdSe quantum dots for the direct detection of TNT.

PubMed

Yi, Kui-Yu

2016-02-01

CdSe quantum dots were synthesized through a simple, green organic-phase method. Paraffin was used as the reaction solvent and a reducing agent, oleic acid was the reaction ligand, and oleyl amine was the stabilizer. Based on the phenomenon of TNT quenched oil-soluble CdSe quantum dot fluorescence, a simple, fast, and direct method of TNT detection was established. Under optimum conditions, the degree of fluorescence quenching of oil-soluble CdSe quantum dots had a good linear correlation with TNT concentration in the 1.0×10(-7)-5.0×10(-5) mol/L range, and the correlation coefficient was 0.9990. TNT detection limit was 2.1×10(-8)mol/L. The method was successfully used to determine TNT-explosion dust samples, results were satisfactory. The fluorescence quenching mechanism of oil-soluble CdSe quantum dots by TNT was also discussed. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Operating Quantum States in Single Magnetic Molecules: Implementation of Grover's Quantum Algorithm.

PubMed

Godfrin, C; Ferhat, A; Ballou, R; Klyatskaya, S; Ruben, M; Wernsdorfer, W; Balestro, F

2017-11-03

Quantum algorithms use the principles of quantum mechanics, such as, for example, quantum superposition, in order to solve particular problems outperforming standard computation. They are developed for cryptography, searching, optimization, simulation, and solving large systems of linear equations. Here, we implement Grover's quantum algorithm, proposed to find an element in an unsorted list, using a single nuclear 3/2 spin carried by a Tb ion sitting in a single molecular magnet transistor. The coherent manipulation of this multilevel quantum system (qudit) is achieved by means of electric fields only. Grover's search algorithm is implemented by constructing a quantum database via a multilevel Hadamard gate. The Grover sequence then allows us to select each state. The presented method is of universal character and can be implemented in any multilevel quantum system with nonequal spaced energy levels, opening the way to novel quantum search algorithms.

Achieving the Heisenberg limit in quantum metrology using quantum error correction.

PubMed

Zhou, Sisi; Zhang, Mengzhen; Preskill, John; Jiang, Liang

2018-01-08

Quantum metrology has many important applications in science and technology, ranging from frequency spectroscopy to gravitational wave detection. Quantum mechanics imposes a fundamental limit on measurement precision, called the Heisenberg limit, which can be achieved for noiseless quantum systems, but is not achievable in general for systems subject to noise. Here we study how measurement precision can be enhanced through quantum error correction, a general method for protecting a quantum system from the damaging effects of noise. We find a necessary and sufficient condition for achieving the Heisenberg limit using quantum probes subject to Markovian noise, assuming that noiseless ancilla systems are available, and that fast, accurate quantum processing can be performed. When the sufficient condition is satisfied, a quantum error-correcting code can be constructed that suppresses the noise without obscuring the signal; the optimal code, achieving the best possible precision, can be found by solving a semidefinite program.

Operating Quantum States in Single Magnetic Molecules: Implementation of Grover's Quantum Algorithm

NASA Astrophysics Data System (ADS)

Godfrin, C.; Ferhat, A.; Ballou, R.; Klyatskaya, S.; Ruben, M.; Wernsdorfer, W.; Balestro, F.

2017-11-01

Quantum algorithms use the principles of quantum mechanics, such as, for example, quantum superposition, in order to solve particular problems outperforming standard computation. They are developed for cryptography, searching, optimization, simulation, and solving large systems of linear equations. Here, we implement Grover's quantum algorithm, proposed to find an element in an unsorted list, using a single nuclear 3 /2 spin carried by a Tb ion sitting in a single molecular magnet transistor. The coherent manipulation of this multilevel quantum system (qudit) is achieved by means of electric fields only. Grover's search algorithm is implemented by constructing a quantum database via a multilevel Hadamard gate. The Grover sequence then allows us to select each state. The presented method is of universal character and can be implemented in any multilevel quantum system with nonequal spaced energy levels, opening the way to novel quantum search algorithms.

Analytical bound-state solutions of the Schrödinger equation for the Manning-Rosen plus Hulthén potential within SUSY quantum mechanics

NASA Astrophysics Data System (ADS)

Ahmadov, A. I.; Naeem, Maria; Qocayeva, M. V.; Tarverdiyeva, V. A.

2018-01-01

In this paper, the bound-state solution of the modified radial Schrödinger equation is obtained for the Manning-Rosen plus Hulthén potential by using new developed scheme to overcome the centrifugal part. The energy eigenvalues and corresponding radial wave functions are defined for any l≠0 angular momentum case via the Nikiforov-Uvarov (NU) and supersymmetric quantum mechanics (SUSY QM) methods. Thanks to both methods, equivalent expressions are obtained for the energy eigenvalues, and the expression of radial wave functions transformations to each other is presented. The energy levels and the corresponding normalized eigenfunctions are represented in terms of the Jacobi polynomials for arbitrary l states. A closed form of the normalization constant of the wave functions is also found. It is shown that, the energy eigenvalues and eigenfunctions are sensitive to nr radial and l orbital quantum numbers.

NREL'S Zunger Receives Top Scientific Honors

Science.gov Websites

Zunger's research endeavors, specifically the development of pioneering theoretical methods for quantum -mechanical computations and predictions of the properties of solids. These methods allow the prediction of

Identifying the receptor subtype selectivity of retinoid X and retinoic acid receptors via quantum mechanics.

PubMed

Tsuji, Motonori; Shudo, Koichi; Kagechika, Hiroyuki

2017-03-01

Understanding and identifying the receptor subtype selectivity of a ligand is an important issue in the field of drug discovery. Using a combination of classical molecular mechanics and quantum mechanical calculations, this report assesses the receptor subtype selectivity for the human retinoid X receptor (hRXR) and retinoic acid receptor (hRAR) ligand-binding domains (LBDs) complexed with retinoid ligands. The calculated energies show good correlation with the experimentally reported binding affinities. The technique proposed here is a promising method as it reveals the origin of the receptor subtype selectivity of selective ligands.

Direct Simulation Monte Carlo Application of the Three Dimensional Forced Harmonic Oscillator Model

DTIC Science & Technology

2017-12-07

quasi -classical scattering theory [3,4] or trajectory [5] calculations, semiclassical, as well as close-coupled [6,7] or full [8] quantum mechanical...the quasi -classical trajectory (QCT) calculations approach for ab initio modeling of collision processes. The DMS method builds on an earlier work...nu ar y 30 , 2 01 8 | h ttp :// ar c. ai aa .o rg | D O I: 1 0. 25 14 /1 .T 52 28 to directly use quasi -classical or quantum mechanic

About Schrödinger Equation on Fractals Curves Imbedding in R 3

NASA Astrophysics Data System (ADS)

Golmankhaneh, Alireza Khalili; Golmankhaneh, Ali Khalili; Baleanu, Dumitru

2015-04-01

In this paper we introduced the quantum mechanics on fractal time-space. In a suggested formalism the time and space vary on Cantor-set and Von-Koch curve, respectively. Using Feynman path method in quantum mechanics and F α -calculus we find Schrëdinger equation on on fractal time-space. The Hamiltonian and momentum fractal operator has been indicated. More, the continuity equation and the probability density is given in view of F α -calculus.

Siewert solutions of transcendental equations, generalized Lambert functions and physical applications

NASA Astrophysics Data System (ADS)

Barsan, Victor

2018-05-01

Several classes of transcendental equations, mainly eigenvalue equations associated to non-relativistic quantum mechanical problems, are analyzed. Siewert's systematic approach of such equations is discussed from the perspective of the new results recently obtained in the theory of generalized Lambert functions and of algebraic approximations of various special or elementary functions. Combining exact and approximate analytical methods, quite precise analytical outputs are obtained for apparently untractable problems. The results can be applied in quantum and classical mechanics, magnetism, elasticity, solar energy conversion, etc.

Importance of parametrizing constraints in quantum-mechanical variational calculations

NASA Technical Reports Server (NTRS)

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

1992-01-01

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

A Multidimensional B-Spline Correction for Accurate Modeling Sugar Puckering in QM/MM Simulations.

PubMed

Huang, Ming; Dissanayake, Thakshila; Kuechler, Erich; Radak, Brian K; Lee, Tai-Sung; Giese, Timothy J; York, Darrin M

2017-09-12

The computational efficiency of approximate quantum mechanical methods allows their use for the construction of multidimensional reaction free energy profiles. It has recently been demonstrated that quantum models based on the neglect of diatomic differential overlap (NNDO) approximation have difficulty modeling deoxyribose and ribose sugar ring puckers and thus limit their predictive value in the study of RNA and DNA systems. A method has been introduced in our previous work to improve the description of the sugar puckering conformational landscape that uses a multidimensional B-spline correction map (BMAP correction) for systems involving intrinsically coupled torsion angles. This method greatly improved the adiabatic potential energy surface profiles of DNA and RNA sugar rings relative to high-level ab initio methods even for highly problematic NDDO-based models. In the present work, a BMAP correction is developed, implemented, and tested in molecular dynamics simulations using the AM1/d-PhoT semiempirical Hamiltonian for biological phosphoryl transfer reactions. Results are presented for gas-phase adiabatic potential energy surfaces of RNA transesterification model reactions and condensed-phase QM/MM free energy surfaces for nonenzymatic and RNase A-catalyzed transesterification reactions. The results show that the BMAP correction is stable, efficient, and leads to improvement in both the potential energy and free energy profiles for the reactions studied, as compared with ab initio and experimental reference data. Exploration of the effect of the size of the quantum mechanical region indicates the best agreement with experimental reaction barriers occurs when the full CpA dinucleotide substrate is treated quantum mechanically with the sugar pucker correction.

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

Nonadiabatic Molecular Dynamics and Orthogonality Constrained Density Functional Theory

NASA Astrophysics Data System (ADS)

Shushkov, Philip Georgiev

The exact quantum dynamics of realistic, multidimensional systems remains a formidable computational challenge. In many chemical processes, however, quantum effects such as tunneling, zero-point energy quantization, and nonadiabatic transitions play an important role. Therefore, approximate approaches that improve on the classical mechanical framework are of special practical interest. We propose a novel ring polymer surface hopping method for the calculation of chemical rate constants. The method blends two approaches, namely ring polymer molecular dynamics that accounts for tunneling and zero-point energy quantization, and surface hopping that incorporates nonadiabatic transitions. We test the method against exact quantum mechanical calculations for a one-dimensional, two-state model system. The method reproduces quite accurately the tunneling contribution to the rate and the distribution of reactants between the electronic states for this model system. Semiclassical instanton theory, an approach related to ring polymer molecular dynamics, accounts for tunneling by the use of periodic classical trajectories on the inverted potential energy surface. We study a model of electron transfer in solution, a chemical process where nonadiabatic events are prominent. By representing the tunneling electron with a ring polymer, we derive Marcus theory of electron transfer from semiclassical instanton theory after a careful analysis of the tunneling mode. We demonstrate that semiclassical instanton theory can recover the limit of Fermi's Golden Rule rate in a low-temperature, deep-tunneling regime. Mixed quantum-classical dynamics treats a few important degrees of freedom quantum mechanically, while classical mechanics describes affordably the rest of the system. But the interface of quantum and classical description is a challenging theoretical problem, especially for low-energy chemical processes. We therefore focus on the semiclassical limit of the coupled nuclear-electronic dynamics. We show that the time-dependent Schrodinger equation for the electrons employed in the widely used fewest switches surface hopping method is applicable only in the limit of nearly identical classical trajectories on the different potential energy surfaces. We propose a short-time decoupling algorithm that restricts the use of the Schrodinger equation only to the interaction regions. We test the short-time approximation on three model systems against exact quantum-mechanical calculations. The approximation improves the performance of the surface hopping approach. Nonadiabatic molecular dynamics simulations require the efficient and accurate computation of ground and excited state potential energy surfaces. Unlike the ground state calculations where standard methods exist, the computation of excited state properties is a challenging task. We employ time-independent density functional theory, in which the excited state energy is represented as a functional of the total density. We suggest an adiabatic-like approximation that simplifies the excited state exchange-correlation functional. We also derive a set of minimal conditions to impose exactly the orthogonality of the excited state Kohn-Sham determinant to the ground state determinant. This leads to an efficient, variational algorithm for the self-consistent optimization of the excited state energy. Finally, we assess the quality of the excitation energies obtained by the new method on a set of 28 organic molecules. The new approach provides results of similar accuracy to time-dependent density functional theory.

Effective numerical method of spectral analysis of quantum graphs

NASA Astrophysics Data System (ADS)

Barrera-Figueroa, Víctor; Rabinovich, Vladimir S.

2017-05-01

We present in the paper an effective numerical method for the determination of the spectra of periodic metric graphs equipped by Schrödinger operators with real-valued periodic electric potentials as Hamiltonians and with Kirchhoff and Neumann conditions at the vertices. Our method is based on the spectral parameter power series method, which leads to a series representation of the dispersion equation, which is suitable for both analytical and numerical calculations. Several important examples demonstrate the effectiveness of our method for some periodic graphs of interest that possess potentials usually found in quantum mechanics.

Obtaining tight bounds on higher-order interferences with a 5-path interferometer

NASA Astrophysics Data System (ADS)

Kauten, Thomas; Keil, Robert; Kaufmann, Thomas; Pressl, Benedikt; Brukner, Časlav; Weihs, Gregor

2017-03-01

Within the established theoretical framework of quantum mechanics, interference always occurs between pairs of paths through an interferometer. Higher order interferences with multiple constituents are excluded by Born’s rule and can only exist in generalized probabilistic theories. Thus, high-precision experiments searching for such higher order interferences are a powerful method to distinguish between quantum mechanics and more general theories. Here, we perform such a test in an optical multi-path interferometer, which avoids crucial systematic errors, has access to the entire phase space and is more stable than previous experiments. Our results are in accordance with quantum mechanics and rule out the existence of higher order interference terms in optical interferometry to an extent that is more than four orders of magnitude smaller than the expected pairwise interference, refining previous bounds by two orders of magnitude.

Superadiabatic Controlled Evolutions and Universal Quantum Computation.

PubMed

Santos, Alan C; Sarandy, Marcelo S

2015-10-29

Adiabatic state engineering is a powerful technique in quantum information and quantum control. However, its performance is limited by the adiabatic theorem of quantum mechanics. In this scenario, shortcuts to adiabaticity, such as provided by the superadiabatic theory, constitute a valuable tool to speed up the adiabatic quantum behavior. Here, we propose a superadiabatic route to implement universal quantum computation. Our method is based on the realization of piecewise controlled superadiabatic evolutions. Remarkably, they can be obtained by simple time-independent counter-diabatic Hamiltonians. In particular, we discuss the implementation of fast rotation gates and arbitrary n-qubit controlled gates, which can be used to design different sets of universal quantum gates. Concerning the energy cost of the superadiabatic implementation, we show that it is dictated by the quantum speed limit, providing an upper bound for the corresponding adiabatic counterparts.

Superadiabatic Controlled Evolutions and Universal Quantum Computation

PubMed Central

Santos, Alan C.; Sarandy, Marcelo S.

2015-01-01

Adiabatic state engineering is a powerful technique in quantum information and quantum control. However, its performance is limited by the adiabatic theorem of quantum mechanics. In this scenario, shortcuts to adiabaticity, such as provided by the superadiabatic theory, constitute a valuable tool to speed up the adiabatic quantum behavior. Here, we propose a superadiabatic route to implement universal quantum computation. Our method is based on the realization of piecewise controlled superadiabatic evolutions. Remarkably, they can be obtained by simple time-independent counter-diabatic Hamiltonians. In particular, we discuss the implementation of fast rotation gates and arbitrary n-qubit controlled gates, which can be used to design different sets of universal quantum gates. Concerning the energy cost of the superadiabatic implementation, we show that it is dictated by the quantum speed limit, providing an upper bound for the corresponding adiabatic counterparts. PMID:26511064

Black holes are almost optimal quantum cloners

NASA Astrophysics Data System (ADS)

Adami, Christoph; Ver Steeg, Greg

2015-06-01

If black holes were able to clone quantum states, a number of paradoxes in black hole physics would disappear. However, the linearity of quantum mechanics forbids exact cloning of quantum states. Here we show that black holes indeed clone incoming quantum states with a fidelity that depends on the black hole’s absorption coefficient, without violating the no-cloning theorem because the clones are only approximate. Perfectly reflecting black holes are optimal universal ‘quantum cloning machines’ and operate on the principle of stimulated emission, exactly as their quantum optical counterparts. In the limit of perfect absorption, the fidelity of clones is only equal to what can be obtained via quantum state estimation methods. But for any absorption probability less than one, the cloning fidelity is nearly optimal as long as ω /T≥slant 10, a common parameter for modest-sized black holes.

Local quantum thermal susceptibility

PubMed Central

De Pasquale, Antonella; Rossini, Davide; Fazio, Rosario; Giovannetti, Vittorio

2016-01-01

Thermodynamics relies on the possibility to describe systems composed of a large number of constituents in terms of few macroscopic variables. Its foundations are rooted into the paradigm of statistical mechanics, where thermal properties originate from averaging procedures which smoothen out local details. While undoubtedly successful, elegant and formally correct, this approach carries over an operational problem, namely determining the precision at which such variables are inferred, when technical/practical limitations restrict our capabilities to local probing. Here we introduce the local quantum thermal susceptibility, a quantifier for the best achievable accuracy for temperature estimation via local measurements. Our method relies on basic concepts of quantum estimation theory, providing an operative strategy to address the local thermal response of arbitrary quantum systems at equilibrium. At low temperatures, it highlights the local distinguishability of the ground state from the excited sub-manifolds, thus providing a method to locate quantum phase transitions. PMID:27681458

Entanglement-assisted quantum feedback control

NASA Astrophysics Data System (ADS)

Yamamoto, Naoki; Mikami, Tomoaki

2017-07-01

The main advantage of quantum metrology relies on the effective use of entanglement, which indeed allows us to achieve strictly better estimation performance over the standard quantum limit. In this paper, we propose an analogous method utilizing entanglement for the purpose of feedback control. The system considered is a general linear dynamical quantum system, where the control goal can be systematically formulated as a linear quadratic Gaussian control problem based on the quantum Kalman filtering method; in this setting, an entangled input probe field is effectively used to reduce the estimation error and accordingly the control cost function. In particular, we show that, in the problem of cooling an opto-mechanical oscillator, the entanglement-assisted feedback control can lower the stationary occupation number of the oscillator below the limit attainable by the controller with a coherent probe field and furthermore beats the controller with an optimized squeezed probe field.

Local quantum thermal susceptibility

NASA Astrophysics Data System (ADS)

de Pasquale, Antonella; Rossini, Davide; Fazio, Rosario; Giovannetti, Vittorio

2016-09-01

Thermodynamics relies on the possibility to describe systems composed of a large number of constituents in terms of few macroscopic variables. Its foundations are rooted into the paradigm of statistical mechanics, where thermal properties originate from averaging procedures which smoothen out local details. While undoubtedly successful, elegant and formally correct, this approach carries over an operational problem, namely determining the precision at which such variables are inferred, when technical/practical limitations restrict our capabilities to local probing. Here we introduce the local quantum thermal susceptibility, a quantifier for the best achievable accuracy for temperature estimation via local measurements. Our method relies on basic concepts of quantum estimation theory, providing an operative strategy to address the local thermal response of arbitrary quantum systems at equilibrium. At low temperatures, it highlights the local distinguishability of the ground state from the excited sub-manifolds, thus providing a method to locate quantum phase transitions.

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

PubMed

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

2013-02-19

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

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.

Quantum memristors

DOE PAGES

Pfeiffer, P.; Egusquiza, I. L.; Di Ventra, M.; ...

2016-07-06

Technology based on memristors, resistors with memory whose resistance depends on the history of the crossing charges, has lately enhanced the classical paradigm of computation with neuromorphic architectures. However, in contrast to the known quantized models of passive circuit elements, such as inductors, capacitors or resistors, the design and realization of a quantum memristor is still missing. Here, we introduce the concept of a quantum memristor as a quantum dissipative device, whose decoherence mechanism is controlled by a continuous-measurement feedback scheme, which accounts for the memory. Indeed, we provide numerical simulations showing that memory effects actually persist in the quantummore » regime. Our quantization method, specifically designed for superconducting circuits, may be extended to other quantum platforms, allowing for memristor-type constructions in different quantum technologies. As a result, the proposed quantum memristor is then a building block for neuromorphic quantum computation and quantum simulations of non-Markovian systems.« less

A novel strategy to evaluate the degradation of quantum dots: identification and quantification of CdTe quantum dots and corresponding ionic species by CZE-ICP-MS.

PubMed

Meng, Peijun; Xiong, Yamin; Wu, Yingting; Hu, Yue; Wang, Hui; Pang, Yuanfeng; Jiang, Shuqing; Han, Sihai; Huang, Peili

2018-05-09

In view of the significance and urgency of the speciation analysis of quantum dots (QDs) and their degradation products for clarifying their degradation rules and toxicity mechanisms, a method for the identification and quantification of CdTe QDs and corresponding ionic species in complex matrices was developed using capillary zone electrophoresis (CZE) coupled to inductively coupled plasma-mass spectrometry (ICP-MS). The quality assessment of commercial CdTe QDs and serum pharmacokinetics of synthesized CdTe QDs in rats were successfully undertaken using the developed CZE-ICP-MS method.

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.

Use of Nonequilibrium Work Methods to Compute Free Energy Differences Between Molecular Mechanical and Quantum Mechanical Representations of Molecular Systems.

PubMed

Hudson, Phillip S; Woodcock, H Lee; Boresch, Stefan

2015-12-03

Carrying out free energy simulations (FES) using quantum mechanical (QM) Hamiltonians remains an attractive, albeit elusive goal. Renewed efforts in this area have focused on using "indirect" thermodynamic cycles to connect "low level" simulation results to "high level" free energies. The main obstacle to computing converged free energy results between molecular mechanical (MM) and QM (ΔA(MM→QM)), as recently demonstrated by us and others, is differences in the so-called "stiff" degrees of freedom (e.g., bond stretching) between the respective energy surfaces. Herein, we demonstrate that this problem can be efficiently circumvented using nonequilibrium work (NEW) techniques, i.e., Jarzynski's and Crooks' equations. Initial applications of computing ΔA(NEW)(MM→QM), for blocked amino acids alanine and serine as well as to generate butane's potentials of mean force via the indirect QM/MM FES method, showed marked improvement over traditional FES approaches.

Melt-growth dynamics in CdTe crystals

DOE PAGES

Zhou, X. W.; Ward, D. K.; Wong, B. M.; ...

2012-06-01

We use a new, quantum-mechanics-based bond-order potential (BOP) to reveal melt growth dynamics and fine scale defect formation mechanisms in CdTe crystals. Previous molecular dynamics simulations of semiconductors have shown qualitatively incorrect behavior due to the lack of an interatomic potential capable of predicting both crystalline growth and property trends of many transitional structures encountered during the melt → crystal transformation. Here, we demonstrate successful molecular dynamics simulations of melt growth in CdTe using a BOP that significantly improves over other potentials on property trends of different phases. Our simulations result in a detailed understanding of defect formation during themore » melt growth process. Equally important, we show that the new BOP enables defect formation mechanisms to be studied at a scale level comparable to empirical molecular dynamics simulation methods with a fidelity level approaching quantum-mechanical methods.« less

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

Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations.

PubMed

Wu, Jingheng; Shen, Lin; Yang, Weitao

2017-10-28

Ab initio quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulation is a useful tool to calculate thermodynamic properties such as potential of mean force for chemical reactions but intensely time consuming. In this paper, we developed a new method using the internal force correction for low-level semiempirical QM/MM molecular dynamics samplings with a predefined reaction coordinate. As a correction term, the internal force was predicted with a machine learning scheme, which provides a sophisticated force field, and added to the atomic forces on the reaction coordinate related atoms at each integration step. We applied this method to two reactions in aqueous solution and reproduced potentials of mean force at the ab initio QM/MM level. The saving in computational cost is about 2 orders of magnitude. The present work reveals great potentials for machine learning in QM/MM simulations to study complex chemical processes.

Directly Measuring the Degree of Quantum Coherence using Interference Fringes

NASA Astrophysics Data System (ADS)

Wang, Yi-Tao; Tang, Jian-Shun; Wei, Zhi-Yuan; Yu, Shang; Ke, Zhi-Jin; Xu, Xiao-Ye; Li, Chuan-Feng; Guo, Guang-Can

2017-01-01

Quantum coherence is the most distinguished feature of quantum mechanics. It lies at the heart of the quantum-information technologies as the fundamental resource and is also related to other quantum resources, including entanglement. It plays a critical role in various fields, even in biology. Nevertheless, the rigorous and systematic resource-theoretic framework of coherence has just been developed recently, and several coherence measures are proposed. Experimentally, the usual method to measure coherence is to perform state tomography and use mathematical expressions. Here, we alternatively develop a method to measure coherence directly using its most essential behavior—the interference fringes. The ancilla states are mixed into the target state with various ratios, and the minimal ratio that makes the interference fringes of the "mixed state" vanish is taken as the quantity of coherence. We also use the witness observable to witness coherence, and the optimal witness constitutes another direct method to measure coherence. For comparison, we perform tomography and calculate l1 norm of coherence, which coincides with the results of the other two methods in our situation. Our methods are explicit and robust, providing a nice alternative to the tomographic technique.

Directly Measuring the Degree of Quantum Coherence using Interference Fringes.

PubMed

Wang, Yi-Tao; Tang, Jian-Shun; Wei, Zhi-Yuan; Yu, Shang; Ke, Zhi-Jin; Xu, Xiao-Ye; Li, Chuan-Feng; Guo, Guang-Can

2017-01-13

Quantum coherence is the most distinguished feature of quantum mechanics. It lies at the heart of the quantum-information technologies as the fundamental resource and is also related to other quantum resources, including entanglement. It plays a critical role in various fields, even in biology. Nevertheless, the rigorous and systematic resource-theoretic framework of coherence has just been developed recently, and several coherence measures are proposed. Experimentally, the usual method to measure coherence is to perform state tomography and use mathematical expressions. Here, we alternatively develop a method to measure coherence directly using its most essential behavior-the interference fringes. The ancilla states are mixed into the target state with various ratios, and the minimal ratio that makes the interference fringes of the "mixed state" vanish is taken as the quantity of coherence. We also use the witness observable to witness coherence, and the optimal witness constitutes another direct method to measure coherence. For comparison, we perform tomography and calculate l_{1} norm of coherence, which coincides with the results of the other two methods in our situation. Our methods are explicit and robust, providing a nice alternative to the tomographic technique.

Quantum localization for a kicked rotor with accelerator mode islands.

PubMed

Iomin, A; Fishman, S; Zaslavsky, G M

2002-03-01

Dynamical localization of classical superdiffusion for the quantum kicked rotor is studied in the semiclassical limit. Both classical and quantum dynamics of the system become more complicated under the conditions of mixed phase space with accelerator mode islands. Recently, long time quantum flights due to the accelerator mode islands have been found. By exploration of their dynamics, it is shown here that the classical-quantum duality of the flights leads to their localization. The classical mechanism of superdiffusion is due to accelerator mode dynamics, while quantum tunneling suppresses the superdiffusion and leads to localization of the wave function. Coupling of the regular type dynamics inside the accelerator mode island structures to dynamics in the chaotic sea proves increasing the localization length. A numerical procedure and an analytical method are developed to obtain an estimate of the localization length which, as it is shown, has exponentially large scaling with the dimensionless Planck's constant (tilde)h<1 in the semiclassical limit. Conditions for the validity of the developed method are specified.

Optimum quantum receiver for detecting weak signals in PAM communication systems

NASA Astrophysics Data System (ADS)

Sharma, Navneet; Rawat, Tarun Kumar; Parthasarathy, Harish; Gautam, Kumar

2017-09-01

This paper deals with the modeling of an optimum quantum receiver for pulse amplitude modulator (PAM) communication systems. The information bearing sequence {I_k}_{k=0}^{N-1} is estimated using the maximum likelihood (ML) method. The ML method is based on quantum mechanical measurements of an observable X in the Hilbert space of the quantum system at discrete times, when the Hamiltonian of the system is perturbed by an operator obtained by modulating a potential V with a PAM signal derived from the information bearing sequence {I_k}_{k=0}^{N-1}. The measurement process at each time instant causes collapse of the system state to an observable eigenstate. All probabilities of getting different outcomes from an observable are calculated using the perturbed evolution operator combined with the collapse postulate. For given probability densities, calculation of the mean square error evaluates the performance of the receiver. Finally, we present an example involving estimating an information bearing sequence that modulates a quantum electromagnetic field incident on a quantum harmonic oscillator.

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.

Decrease of Fisher information and the information geometry of evolution equations for quantum mechanical probability amplitudes.

PubMed

Cafaro, Carlo; Alsing, Paul M

2018-04-01

The relevance of the concept of Fisher information is increasing in both statistical physics and quantum computing. From a statistical mechanical standpoint, the application of Fisher information in the kinetic theory of gases is characterized by its decrease along the solutions of the Boltzmann equation for Maxwellian molecules in the two-dimensional case. From a quantum mechanical standpoint, the output state in Grover's quantum search algorithm follows a geodesic path obtained from the Fubini-Study metric on the manifold of Hilbert-space rays. Additionally, Grover's algorithm is specified by constant Fisher information. In this paper, we present an information geometric characterization of the oscillatory or monotonic behavior of statistically parametrized squared probability amplitudes originating from special functional forms of the Fisher information function: constant, exponential decay, and power-law decay. Furthermore, for each case, we compute both the computational speed and the availability loss of the corresponding physical processes by exploiting a convenient Riemannian geometrization of useful thermodynamical concepts. Finally, we briefly comment on the possibility of using the proposed methods of information geometry to help identify a suitable trade-off between speed and thermodynamic efficiency in quantum search algorithms.

Decrease of Fisher information and the information geometry of evolution equations for quantum mechanical probability amplitudes

NASA Astrophysics Data System (ADS)

Cafaro, Carlo; Alsing, Paul M.

2018-04-01

The relevance of the concept of Fisher information is increasing in both statistical physics and quantum computing. From a statistical mechanical standpoint, the application of Fisher information in the kinetic theory of gases is characterized by its decrease along the solutions of the Boltzmann equation for Maxwellian molecules in the two-dimensional case. From a quantum mechanical standpoint, the output state in Grover's quantum search algorithm follows a geodesic path obtained from the Fubini-Study metric on the manifold of Hilbert-space rays. Additionally, Grover's algorithm is specified by constant Fisher information. In this paper, we present an information geometric characterization of the oscillatory or monotonic behavior of statistically parametrized squared probability amplitudes originating from special functional forms of the Fisher information function: constant, exponential decay, and power-law decay. Furthermore, for each case, we compute both the computational speed and the availability loss of the corresponding physical processes by exploiting a convenient Riemannian geometrization of useful thermodynamical concepts. Finally, we briefly comment on the possibility of using the proposed methods of information geometry to help identify a suitable trade-off between speed and thermodynamic efficiency in quantum search algorithms.

Transport in semiconductor nanowire superlattices described by coupled quantum mechanical and kinetic models.

PubMed

Alvaro, M; Bonilla, L L; Carretero, M; Melnik, R V N; Prabhakar, S

2013-08-21

In this paper we develop a kinetic model for the analysis of semiconductor superlattices, accounting for quantum effects. The model consists of a Boltzmann-Poisson type system of equations with simplified Bhatnagar-Gross-Krook collisions, obtained from the general time-dependent Schrödinger-Poisson model using Wigner functions. This system for superlattice transport is supplemented by the quantum mechanical part of the model based on the Ben-Daniel-Duke form of the Schrödinger equation for a cylindrical superlattice of finite radius. The resulting energy spectrum is used to characterize the Fermi-Dirac distribution that appears in the Bhatnagar-Gross-Krook collision, thereby coupling the quantum mechanical and kinetic parts of the model. The kinetic model uses the dispersion relation obtained by the generalized Kronig-Penney method, and allows us to estimate radii of quantum wire superlattices that have the same miniband widths as in experiments. It also allows us to determine more accurately the time-dependent characteristics of superlattices, in particular their current density. Results, for several experimentally grown superlattices, are discussed in the context of self-sustained coherent oscillations of the current density which are important in an increasing range of current and potential applications.

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

The Madelung Picture as a Foundation of Geometric Quantum Theory

NASA Astrophysics Data System (ADS)

Reddiger, Maik

2017-10-01

Despite its age, quantum theory still suffers from serious conceptual difficulties. To create clarity, mathematical physicists have been attempting to formulate quantum theory geometrically and to find a rigorous method of quantization, but this has not resolved the problem. In this article we argue that a quantum theory recursing to quantization algorithms is necessarily incomplete. To provide an alternative approach, we show that the Schrödinger equation is a consequence of three partial differential equations governing the time evolution of a given probability density. These equations, discovered by Madelung, naturally ground the Schrödinger theory in Newtonian mechanics and Kolmogorovian probability theory. A variety of far-reaching consequences for the projection postulate, the correspondence principle, the measurement problem, the uncertainty principle, and the modeling of particle creation and annihilation are immediate. We also give a speculative interpretation of the equations following Bohm, Vigier and Tsekov, by claiming that quantum mechanical behavior is possibly caused by gravitational background noise.

A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations.

PubMed

Duan, Yong; Wu, Chun; Chowdhury, Shibasish; Lee, Mathew C; Xiong, Guoming; Zhang, Wei; Yang, Rong; Cieplak, Piotr; Luo, Ray; Lee, Taisung; Caldwell, James; Wang, Junmei; Kollman, Peter

2003-12-01

Molecular mechanics models have been applied extensively to study the dynamics of proteins and nucleic acids. Here we report the development of a third-generation point-charge all-atom force field for proteins. Following the earlier approach of Cornell et al., the charge set was obtained by fitting to the electrostatic potentials of dipeptides calculated using B3LYP/cc-pVTZ//HF/6-31G** quantum mechanical methods. The main-chain torsion parameters were obtained by fitting to the energy profiles of Ace-Ala-Nme and Ace-Gly-Nme di-peptides calculated using MP2/cc-pVTZ//HF/6-31G** quantum mechanical methods. All other parameters were taken from the existing AMBER data base. The major departure from previous force fields is that all quantum mechanical calculations were done in the condensed phase with continuum solvent models and an effective dielectric constant of epsilon = 4. We anticipate that this force field parameter set will address certain critical short comings of previous force fields in condensed-phase simulations of proteins. Initial tests on peptides demonstrated a high-degree of similarity between the calculated and the statistically measured Ramanchandran maps for both Ace-Gly-Nme and Ace-Ala-Nme di-peptides. Some highlights of our results include (1) well-preserved balance between the extended and helical region distributions, and (2) favorable type-II poly-proline helical region in agreement with recent experiments. Backward compatibility between the new and Cornell et al. charge sets, as judged by overall agreement between dipole moments, allows a smooth transition to the new force field in the area of ligand-binding calculations. Test simulations on a large set of proteins are also discussed. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1999-2012, 2003

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.

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.

Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials.

PubMed

Olsen, Jógvan Magnus Haugaard; List, Nanna Holmgaard; Kristensen, Kasper; Kongsted, Jacob

2015-04-14

Quantum-mechanical embedding methods have in recent years gained significant interest and may now be applied to predict a wide range of molecular properties calculated at different levels of theory. To reach a high level of accuracy in embedding methods, both the electronic structure model of the active region and the embedding potential need to be of sufficiently high quality. In fact, failures in quantum mechanics/molecular mechanics (QM/MM)-based embedding methods have often been associated with the QM/MM methodology itself; however, in many cases the reason for such failures is due to the use of an inaccurate embedding potential. In this paper, we investigate in detail the quality of the electronic component of embedding potentials designed for calculations on protein biostructures. We show that very accurate explicitly polarizable embedding potentials may be efficiently designed using fragmentation strategies combined with single-fragment ab initio calculations. In fact, due to the self-interaction error in Kohn-Sham density functional theory (KS-DFT), use of large full-structure quantum-mechanical calculations based on conventional (hybrid) functionals leads to less accurate embedding potentials than fragment-based approaches. We also find that standard protein force fields yield poor embedding potentials, and it is therefore not advisable to use such force fields in general QM/MM-type calculations of molecular properties other than energies and structures.

Foundations of Quantum Mechanics: Derivation of a dissipative Schrödinger equation from first principles

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

Gonçalves, L.A.; Olavo, L.S.F., E-mail: olavolsf@gmail.com

Dissipation in Quantum Mechanics took some time to become a robust field of investigation after the birth of the field. The main issue hindering developments in the field is that the Quantization process was always tightly connected to the Hamiltonian formulation of Classical Mechanics. In this paper we present a quantization process that does not depend upon the Hamiltonian formulation of Classical Mechanics (although still departs from Classical Mechanics) and thus overcome the problem of finding, from first principles, a completely general Schrödinger equation encompassing dissipation. This generalized process of quantization is shown to be nothing but an extension ofmore » a more restricted version that is shown to produce the Schrödinger equation for Hamiltonian systems from first principles (even for Hamiltonian velocity dependent potential). - Highlights: • A Quantization process independent of the Hamiltonian formulation of quantum Mechanics is proposed. • This quantization method is applied to dissipative or absorptive systems. • A Dissipative Schrödinger equation is derived from first principles.« less

A coupled two-dimensional main chain torsional potential for protein dynamics: generation and implementation.

PubMed

Li, Yongxiu; Gao, Ya; Zhang, Xuqiang; Wang, Xingyu; Mou, Lirong; Duan, Lili; He, Xiao; Mei, Ye; Zhang, John Z H

2013-09-01

Main chain torsions of alanine dipeptide are parameterized into coupled 2-dimensional Fourier expansions based on quantum mechanical (QM) calculations at M06 2X/aug-cc-pvtz//HF/6-31G** level. Solvation effect is considered by employing polarizable continuum model. Utilization of the M06 2X functional leads to precise potential energy surface that is comparable to or even better than MP2 level, but with much less computational demand. Parameterization of the 2D expansions is against the full main chain torsion space instead of just a few low energy conformations. This procedure is similar to that for the development of AMBER03 force field, except unique weighting factor was assigned to all the grid points. To avoid inconsistency between quantum mechanical calculations and molecular modeling, the model peptide is further optimized at molecular mechanics level with main chain dihedral angles fixed before the calculation of the conformational energy on molecular mechanical level at each grid point, during which generalized Born model is employed. Difference in solvation models at quantum mechanics and molecular mechanics levels makes this parameterization procedure less straightforward. All force field parameters other than main chain torsions are taken from existing AMBER force field. With this new main chain torsion terms, we have studied the main chain dihedral distributions of ALA dipeptide and pentapeptide in aqueous solution. The results demonstrate that 2D main chain torsion is effective in delineating the energy variation associated with rotations along main chain dihedrals. This work is an implication for the necessity of more accurate description of main chain torsions in the future development of ab initio force field and it also raises a challenge to the development of quantum mechanical methods, especially the quantum mechanical solvation models.

Underwater sonar image detection: A combination of non-local spatial information and quantum-inspired shuffled frog leaping algorithm.

PubMed

Wang, Xingmei; Liu, Shu; Liu, Zhipeng

2017-01-01

This paper proposes a combination of non-local spatial information and quantum-inspired shuffled frog leaping algorithm to detect underwater objects in sonar images. Specifically, for the first time, the problem of inappropriate filtering degree parameter which commonly occurs in non-local spatial information and seriously affects the denoising performance in sonar images, was solved with the method utilizing a novel filtering degree parameter. Then, a quantum-inspired shuffled frog leaping algorithm based on new search mechanism (QSFLA-NSM) is proposed to precisely and quickly detect sonar images. Each frog individual is directly encoded by real numbers, which can greatly simplify the evolution process of the quantum-inspired shuffled frog leaping algorithm (QSFLA). Meanwhile, a fitness function combining intra-class difference with inter-class difference is adopted to evaluate frog positions more accurately. On this basis, recurring to an analysis of the quantum-behaved particle swarm optimization (QPSO) and the shuffled frog leaping algorithm (SFLA), a new search mechanism is developed to improve the searching ability and detection accuracy. At the same time, the time complexity is further reduced. Finally, the results of comparative experiments using the original sonar images, the UCI data sets and the benchmark functions demonstrate the effectiveness and adaptability of the proposed method.

Underwater sonar image detection: A combination of non-local spatial information and quantum-inspired shuffled frog leaping algorithm

PubMed Central

Liu, Zhipeng

2017-01-01

This paper proposes a combination of non-local spatial information and quantum-inspired shuffled frog leaping algorithm to detect underwater objects in sonar images. Specifically, for the first time, the problem of inappropriate filtering degree parameter which commonly occurs in non-local spatial information and seriously affects the denoising performance in sonar images, was solved with the method utilizing a novel filtering degree parameter. Then, a quantum-inspired shuffled frog leaping algorithm based on new search mechanism (QSFLA-NSM) is proposed to precisely and quickly detect sonar images. Each frog individual is directly encoded by real numbers, which can greatly simplify the evolution process of the quantum-inspired shuffled frog leaping algorithm (QSFLA). Meanwhile, a fitness function combining intra-class difference with inter-class difference is adopted to evaluate frog positions more accurately. On this basis, recurring to an analysis of the quantum-behaved particle swarm optimization (QPSO) and the shuffled frog leaping algorithm (SFLA), a new search mechanism is developed to improve the searching ability and detection accuracy. At the same time, the time complexity is further reduced. Finally, the results of comparative experiments using the original sonar images, the UCI data sets and the benchmark functions demonstrate the effectiveness and adaptability of the proposed method. PMID:28542266

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.

Classical and Quantum-Mechanical State Reconstruction

ERIC Educational Resources Information Center

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

2012-01-01

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

Free-space quantum key distribution by rotation-invariant twisted photons.

PubMed

Vallone, Giuseppe; D'Ambrosio, Vincenzo; Sponselli, Anna; Slussarenko, Sergei; Marrucci, Lorenzo; Sciarrino, Fabio; Villoresi, Paolo

2014-08-08

"Twisted photons" are photons carrying a well-defined nonzero value of orbital angular momentum (OAM). The associated optical wave exhibits a helical shape of the wavefront (hence the name) and an optical vortex at the beam axis. The OAM of light is attracting a growing interest for its potential in photonic applications ranging from particle manipulation, microscopy, and nanotechnologies to fundamental tests of quantum mechanics, classical data multiplexing, and quantum communication. Hitherto, however, all results obtained with optical OAM were limited to laboratory scale. Here, we report the experimental demonstration of a link for free-space quantum communication with OAM operating over a distance of 210 m. Our method exploits OAM in combination with optical polarization to encode the information in rotation-invariant photonic states, so as to guarantee full independence of the communication from the local reference frames of the transmitting and receiving units. In particular, we implement quantum key distribution, a protocol exploiting the features of quantum mechanics to guarantee unconditional security in cryptographic communication, demonstrating error-rate performances that are fully compatible with real-world application requirements. Our results extend previous achievements of OAM-based quantum communication by over 2 orders of magnitude in the link scale, providing an important step forward in achieving the vision of a worldwide quantum network.

Free-Space Quantum Key Distribution by Rotation-Invariant Twisted Photons

NASA Astrophysics Data System (ADS)

Vallone, Giuseppe; D'Ambrosio, Vincenzo; Sponselli, Anna; Slussarenko, Sergei; Marrucci, Lorenzo; Sciarrino, Fabio; Villoresi, Paolo

2014-08-01

"Twisted photons" are photons carrying a well-defined nonzero value of orbital angular momentum (OAM). The associated optical wave exhibits a helical shape of the wavefront (hence the name) and an optical vortex at the beam axis. The OAM of light is attracting a growing interest for its potential in photonic applications ranging from particle manipulation, microscopy, and nanotechnologies to fundamental tests of quantum mechanics, classical data multiplexing, and quantum communication. Hitherto, however, all results obtained with optical OAM were limited to laboratory scale. Here, we report the experimental demonstration of a link for free-space quantum communication with OAM operating over a distance of 210 m. Our method exploits OAM in combination with optical polarization to encode the information in rotation-invariant photonic states, so as to guarantee full independence of the communication from the local reference frames of the transmitting and receiving units. In particular, we implement quantum key distribution, a protocol exploiting the features of quantum mechanics to guarantee unconditional security in cryptographic communication, demonstrating error-rate performances that are fully compatible with real-world application requirements. Our results extend previous achievements of OAM-based quantum communication by over 2 orders of magnitude in the link scale, providing an important step forward in achieving the vision of a worldwide quantum network.

Density matrix Monte Carlo modeling of quantum cascade lasers

NASA Astrophysics Data System (ADS)

Jirauschek, Christian

2017-10-01

By including elements of the density matrix formalism, the semiclassical ensemble Monte Carlo method for carrier transport is extended to incorporate incoherent tunneling, known to play an important role in quantum cascade lasers (QCLs). In particular, this effect dominates electron transport across thick injection barriers, which are frequently used in terahertz QCL designs. A self-consistent model for quantum mechanical dephasing is implemented, eliminating the need for empirical simulation parameters. Our modeling approach is validated against available experimental data for different types of terahertz QCL designs.

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.

Designing quantum information processing via structural physical approximation.

PubMed

Bae, Joonwoo

2017-10-01

In quantum information processing it may be possible to have efficient computation and secure communication beyond the limitations of classical systems. In a fundamental point of view, however, evolution of quantum systems by the laws of quantum mechanics is more restrictive than classical systems, identified to a specific form of dynamics, that is, unitary transformations and, consequently, positive and completely positive maps to subsystems. This also characterizes classes of disallowed transformations on quantum systems, among which positive but not completely maps are of particular interest as they characterize entangled states, a general resource in quantum information processing. Structural physical approximation offers a systematic way of approximating those non-physical maps, positive but not completely positive maps, with quantum channels. Since it has been proposed as a method of detecting entangled states, it has stimulated fundamental problems on classifications of positive maps and the structure of Hermitian operators and quantum states, as well as on quantum measurement such as quantum design in quantum information theory. It has developed efficient and feasible methods of directly detecting entangled states in practice, for which proof-of-principle experimental demonstrations have also been performed with photonic qubit states. Here, we present a comprehensive review on quantum information processing with structural physical approximations and the related progress. The review mainly focuses on properties of structural physical approximations and their applications toward practical information applications.

Designing quantum information processing via structural physical approximation

NASA Astrophysics Data System (ADS)

Bae, Joonwoo

2017-10-01

In quantum information processing it may be possible to have efficient computation and secure communication beyond the limitations of classical systems. In a fundamental point of view, however, evolution of quantum systems by the laws of quantum mechanics is more restrictive than classical systems, identified to a specific form of dynamics, that is, unitary transformations and, consequently, positive and completely positive maps to subsystems. This also characterizes classes of disallowed transformations on quantum systems, among which positive but not completely maps are of particular interest as they characterize entangled states, a general resource in quantum information processing. Structural physical approximation offers a systematic way of approximating those non-physical maps, positive but not completely positive maps, with quantum channels. Since it has been proposed as a method of detecting entangled states, it has stimulated fundamental problems on classifications of positive maps and the structure of Hermitian operators and quantum states, as well as on quantum measurement such as quantum design in quantum information theory. It has developed efficient and feasible methods of directly detecting entangled states in practice, for which proof-of-principle experimental demonstrations have also been performed with photonic qubit states. Here, we present a comprehensive review on quantum information processing with structural physical approximations and the related progress. The review mainly focuses on properties of structural physical approximations and their applications toward practical information applications.

Experimental Issues in Coherent Quantum-State Manipulation of Trapped Atomic Ions

PubMed Central

Wineland, D. J.; Monroe, C.; Itano, W. M.; Leibfried, D.; King, B. E.; Meekhof, D. M.

1998-01-01

Methods for, and limitations to, the generation of entangled states of trapped atomic ions are examined. As much as possible, state manipulations are described in terms of quantum logic operations since the conditional dynamics implicit in quantum logic is central to the creation of entanglement. Keeping with current interest, some experimental issues in the proposal for trappedion quantum computation by J. I. Cirac and P. Zoller (University of Innsbruck) are discussed. Several possible decoherence mechanisms are examined and what may be the more important of these are identified. Some potential applications for entangled states of trapped-ions which lie outside the immediate realm of quantum computation are also discussed. PMID:28009379

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

Quantum Bohmian model for financial market

NASA Astrophysics Data System (ADS)

Choustova, Olga Al.

2007-01-01

We apply methods of quantum mechanics for mathematical modeling of price dynamics at the financial market. The Hamiltonian formalism on the price/price-change phase space describes the classical-like evolution of prices. This classical dynamics of prices is determined by “hard” conditions (natural resources, industrial production, services and so on). These conditions are mathematically described by the classical financial potential V(q), where q=(q1,…,qn) is the vector of prices of various shares. But the information exchange and market psychology play important (and sometimes determining) role in price dynamics. We propose to describe such behavioral financial factors by using the pilot wave (Bohmian) model of quantum mechanics. The theory of financial behavioral waves takes into account the market psychology. The real trajectories of prices are determined (through the financial analogue of the second Newton law) by two financial potentials: classical-like V(q) (“hard” market conditions) and quantum-like U(q) (behavioral market conditions).

General properties of the Foldy-Wouthuysen transformation and applicability of the corrected original Foldy-Wouthuysen method

NASA Astrophysics Data System (ADS)

Silenko, Alexander J.

2016-02-01

General properties of the Foldy-Wouthuysen transformation which is widely used in quantum mechanics and quantum chemistry are considered. Merits and demerits of the original Foldy-Wouthuysen transformation method are analyzed. While this method does not satisfy the Eriksen condition of the Foldy-Wouthuysen transformation, it can be corrected with the use of the Baker-Campbell-Hausdorff formula. We show a possibility of such a correction and propose an appropriate algorithm of calculations. An applicability of the corrected Foldy-Wouthuysen method is restricted by the condition of convergence of a series of relativistic corrections.

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.

Petz recovery versus matrix reconstruction

NASA Astrophysics Data System (ADS)

Holzäpfel, Milan; Cramer, Marcus; Datta, Nilanjana; Plenio, Martin B.

2018-04-01

The reconstruction of the state of a multipartite quantum mechanical system represents a fundamental task in quantum information science. At its most basic, it concerns a state of a bipartite quantum system whose subsystems are subjected to local operations. We compare two different methods for obtaining the original state from the state resulting from the action of these operations. The first method involves quantum operations called Petz recovery maps, acting locally on the two subsystems. The second method is called matrix (or state) reconstruction and involves local, linear maps that are not necessarily completely positive. Moreover, we compare the quantities on which the maps employed in the two methods depend. We show that any state that admits Petz recovery also admits state reconstruction. However, the latter is successful for a strictly larger set of states. We also compare these methods in the context of a finite spin chain. Here, the state of a finite spin chain is reconstructed from the reduced states of a few neighbouring spins. In this setting, state reconstruction is the same as the matrix product operator reconstruction proposed by Baumgratz et al. [Phys. Rev. Lett. 111, 020401 (2013)]. Finally, we generalize both these methods so that they employ long-range measurements instead of relying solely on short-range correlations embodied in such local reduced states. Long-range measurements enable the reconstruction of states which cannot be reconstructed from measurements of local few-body observables alone and hereby we improve existing methods for quantum state tomography of quantum many-body systems.

Quantum Information in Non-physics Departments at Liberal Arts Colleges

NASA Astrophysics Data System (ADS)

Westmoreland, Michael

2012-02-01

Quantum information and quantum computing have changed our thinking about the basic concepts of quantum physics. These fields have also introduced exciting new applications of quantum mechanics such as quantum cryptography and non-interactive measurement. It is standard to teach such topics only to advanced physics majors who have completed coursework in quantum mechanics. Recent encounters with teaching quantum cryptography to non-majors and a bout of textbook-writing suggest strategies for teaching this interesting material to those without the standard quantum mechanics background. This talk will share some of those strategies.

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.

Efficient free energy calculations of quantum systems through computer simulations

NASA Astrophysics Data System (ADS)

Antonelli, Alex; Ramirez, Rafael; Herrero, Carlos; Hernandez, Eduardo

2009-03-01

In general, the classical limit is assumed in computer simulation calculations of free energy. This approximation, however, is not justifiable for a class of systems in which quantum contributions for the free energy cannot be neglected. The inclusion of quantum effects is important for the determination of reliable phase diagrams of these systems. In this work, we present a new methodology to compute the free energy of many-body quantum systems [1]. This methodology results from the combination of the path integral formulation of statistical mechanics and efficient non-equilibrium methods to estimate free energy, namely, the adiabatic switching and reversible scaling methods. A quantum Einstein crystal is used as a model to show the accuracy and reliability the methodology. This new method is applied to the calculation of solid-liquid coexistence properties of neon. Our findings indicate that quantum contributions to properties such as, melting point, latent heat of fusion, entropy of fusion, and slope of melting line can be up to 10% of the calculated values using the classical approximation. [1] R. M. Ramirez, C. P. Herrero, A. Antonelli, and E. R. Hernández, Journal of Chemical Physics 129, 064110 (2008)

Intracellular distribution of nontargeted quantum dots after natural uptake and microinjection

PubMed Central

Damalakiene, Leona; Karabanovas, Vitalijus; Bagdonas, Saulius; Valius, Mindaugas; Rotomskis, Ricardas

2013-01-01

Background: The purpose of this study was to elucidate the mechanism of natural uptake of nonfunctionalized quantum dots in comparison with microinjected quantum dots by focusing on their time-dependent accumulation and intracellular localization in different cell lines. Methods: The accumulation dynamics of nontargeted CdSe/ZnS carboxyl-coated quantum dots (emission peak 625 nm) was analyzed in NIH3T3, MCF-7, and HepG2 cells by applying the methods of confocal and steady-state fluorescence spectroscopy. Intracellular colocalization of the quantum dots was investigated by staining with Lysotracker®. Results: The uptake of quantum dots into cells was dramatically reduced at a low temperature (4°C), indicating that the process is energy-dependent. The uptake kinetics and imaging of intracellular localization of quantum dots revealed three accumulation stages of carboxyl-coated quantum dots at 37°C, ie, a plateau stage, growth stage, and a saturation stage, which comprised four morphological phases: adherence to the cell membrane; formation of granulated clusters spread throughout the cytoplasm; localization of granulated clusters in the perinuclear region; and formation of multivesicular body-like structures and their redistribution in the cytoplasm. Diverse quantum dots containing intracellular vesicles in the range of approximately 0.5–8 μm in diameter were observed in the cytoplasm, but none were found in the nucleus. Vesicles containing quantum dots formed multivesicular body-like structures in NIH3T3 cells after 24 hours of incubation, which were Lysotracker-negative in serum-free medium and Lysotracker-positive in complete medium. The microinjected quantum dots remained uniformly distributed in the cytosol for at least 24 hours. Conclusion: Natural uptake of quantum dots in cells occurs through three accumulation stages via a mechanism requiring energy. The sharp contrast of the intracellular distribution after microinjection of quantum dots in comparison with incubation as well as the limited transfer of quantum dots from vesicles into the cytosol and vice versa support the endocytotic origin of the natural uptake of quantum dots. Quantum dots with proteins adsorbed from the culture medium had a different fate in the final stage of accumulation from that of the protein-free quantum dots, implying different internalization pathways. PMID:23429995

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.

Using of Quantum Dots in Biology and Medicine.

PubMed

Pleskova, Svetlana; Mikheeva, Elza; Gornostaeva, Ekaterina

2018-01-01

Quantum dots are nanoparticles, which due to their unique physical and chemical (first of all optical) properties, are promising in biology and medicine. There are many ways for quantum dots synthesis, both in the form of nanoislands self-forming on the surfaces, which can be used as single-photon emitters in electronics for storing information, and in the form of colloidal quantum dots for diagnostic and therapeutic purposes in living systems. The paper describes the main methods of quantum dots synthesis and summarizes medical and biological ways of their use. The main emphasis is laid on the ways of quantum dots surface modification. Influence of the size and form of nanoparticles, charge on the surfaces of quantum dots, and cover type on the efficiency of internalization by cells and cell compartments is shown. The main mechanisms of penetration are considered.

Enzymatic Kinetic Isotope Effects from Path-Integral Free Energy Perturbation Theory.

PubMed

Gao, J

2016-01-01

Path-integral free energy perturbation (PI-FEP) theory is presented to directly determine the ratio of quantum mechanical partition functions of different isotopologs in a single simulation. Furthermore, a double averaging strategy is used to carry out the practical simulation, separating the quantum mechanical path integral exactly into two separate calculations, one corresponding to a classical molecular dynamics simulation of the centroid coordinates, and another involving free-particle path-integral sampling over the classical, centroid positions. An integrated centroid path-integral free energy perturbation and umbrella sampling (PI-FEP/UM, or simply, PI-FEP) method along with bisection sampling was summarized, which provides an accurate and fast convergent method for computing kinetic isotope effects for chemical reactions in solution and in enzymes. The PI-FEP method is illustrated by a number of applications, to highlight the computational precision and accuracy, the rule of geometrical mean in kinetic isotope effects, enhanced nuclear quantum effects in enzyme catalysis, and protein dynamics on temperature dependence of kinetic isotope effects. © 2016 Elsevier Inc. All rights reserved.

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)].

Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement.

PubMed

Cao, Lili; Caldararu, Octav; Ryde, Ulf

2017-09-07

Nitrogenase is the only enzyme that can break the triple bond in N 2 to form two molecules of ammonia. The enzyme has been thoroughly studied with both experimental and computational methods, but there is still no consensus regarding the atomic details of the reaction mechanism. In the most common form, the active site is a MoFe 7 S 9 C(homocitrate) cluster. The homocitrate ligand contains one alcohol and three carboxylate groups. In water solution, the triply deprotonated form dominates, but because the alcohol (and one of the carboxylate groups) coordinate to the Mo ion, this may change in the enzyme. We have performed a series of computational calculations with molecular dynamics (MD), quantum mechanical (QM) cluster, combined QM and molecular mechanics (QM/MM), QM/MM with Poisson-Boltzmann and surface area solvation, QM/MM thermodynamic cycle perturbations, and quantum refinement methods to settle the most probable protonation state of the homocitrate ligand in nitrogenase. The results quite conclusively point out a triply deprotonated form (net charge -3) with a proton shared between the alcohol and one of the carboxylate groups as the most stable at pH 7. Moreover, we have studied eight ionizable protein residues close to the active site with MD simulations and determined the most likely protonation states.

Toward quantum superposition of living organisms

NASA Astrophysics Data System (ADS)

Romero-Isart, Oriol; Juan, Mathieu L.; Quidant, Romain; Cirac, J. Ignacio

2010-03-01

The most striking feature of quantum mechanics is the existence of superposition states, where an object appears to be in different situations at the same time. The existence of such states has been previously tested with small objects, such as atoms, ions, electrons and photons (Zoller et al 2005 Eur. Phys. J. D 36 203-28), and even with molecules (Arndt et al 1999 Nature 401 680-2). More recently, it has been shown that it is possible to create superpositions of collections of photons (Deléglise et al 2008 Nature 455 510-14), atoms (Hammerer et al 2008 arXiv:0807.3358) or Cooper pairs (Friedman et al 2000 Nature 406 43-6). Very recent progress in optomechanical systems may soon allow us to create superpositions of even larger objects, such as micro-sized mirrors or cantilevers (Marshall et al 2003 Phys. Rev. Lett. 91 130401; Kippenberg and Vahala 2008 Science 321 1172-6 Marquardt and Girvin 2009 Physics 2 40; Favero and Karrai 2009 Nature Photon. 3 201-5), and thus to test quantum mechanical phenomena at larger scales. Here we propose a method to cool down and create quantum superpositions of the motion of sub-wavelength, arbitrarily shaped dielectric objects trapped inside a high-finesse cavity at a very low pressure. Our method is ideally suited for the smallest living organisms, such as viruses, which survive under low-vacuum pressures (Rothschild and Mancinelli 2001 Nature 406 1092-101) and optically behave as dielectric objects (Ashkin and Dziedzic 1987 Science 235 1517-20). This opens up the possibility of testing the quantum nature of living organisms by creating quantum superposition states in very much the same spirit as the original Schrödinger's cat 'gedanken' paradigm (Schrödinger 1935 Naturwissenschaften 23 807-12, 823-8, 844-9). We anticipate that our paper will be a starting point for experimentally addressing fundamental questions, such as the role of life and consciousness in quantum mechanics.

Quantum-classical correspondence for the inverted oscillator

NASA Astrophysics Data System (ADS)

Maamache, Mustapha; Ryeol Choi, Jeong

2017-11-01

While quantum-classical correspondence for a system is a very fundamental problem in modern physics, the understanding of its mechanism is often elusive, so the methods used and the results of detailed theoretical analysis have been accompanied by active debate. In this study, the differences and similarities between quantum and classical behavior for an inverted oscillator have been analyzed based on the description of a complete generalized Airy function-type quantum wave solution. The inverted oscillator model plays an important role in several branches of cosmology and particle physics. The quantum wave packet of the system is composed of many sub-packets that are localized at different positions with regular intervals between them. It is shown from illustrations of the probability density that, although the quantum trajectory of the wave propagation is somewhat different from the corresponding classical one, the difference becomes relatively small when the classical excitation is sufficiently high. We have confirmed that a quantum wave packet moving along a positive or negative direction accelerates over time like a classical wave. From these main interpretations and others in the text, we conclude that our theory exquisitely illustrates quantum and classical correspondence for the system, which is a crucial concept in quantum mechanics. Supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education (NRF-2016R1D1A1A09919503)

Non-perturbative background field calculations

NASA Astrophysics Data System (ADS)

Stephens, C. R.

1988-01-01

New methods are developed for calculating one loop functional determinants in quantum field theory. Instead of relying on a calculation of all the eigenvalues of the small fluctuation equation, these techniques exploit the ability of the proper time formalism to reformulate an infinite dimensional field theoretic problem into a finite dimensional covariant quantum mechanical analog, thereby allowing powerful tools such as the method of Jacobi fields to be used advantageously in a field theory setting. More generally the methods developed herein should be extremely valuable when calculating quantum processes in non-constant background fields, offering a utilitarian alternative to the two standard methods of calculation—perturbation theory in the background field or taking the background field into account exactly. The formalism developed also allows for the approximate calculation of covariances of partial differential equations from a knowledge of the solutions of a homogeneous ordinary differential equation.

Quantum localization of classical mechanics

NASA Astrophysics Data System (ADS)

Batalin, Igor A.; Lavrov, Peter M.

2016-07-01

Quantum localization of classical mechanics within the BRST-BFV and BV (or field-antifield) quantization methods are studied. It is shown that a special choice of gauge fixing functions (or BRST-BFV charge) together with the unitary limit leads to Hamiltonian localization in the path integral of the BRST-BFV formalism. In turn, we find that a special choice of gauge fixing functions being proportional to extremals of an initial non-degenerate classical action together with a very special solution of the classical master equation result in Lagrangian localization in the partition function of the BV formalism.

Quantum mechanics of a constrained particle on an ellipsoid: Bein formalism and Geometric momentum

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

Panahi, H., E-mail: t-panahi@guilan.ac.ir; Jahangiri, L., E-mail: laleh.jahangiry@yahoo.com

2016-09-15

In this work we apply the Dirac method in order to obtain the classical relations for a particle on an ellipsoid. We also determine the quantum mechanical form of these relations by using Dirac quantization. Then by considering the canonical commutation relations between the position and momentum operators in terms of curved coordinates, we try to propose the suitable representations for momentum operator that satisfy the obtained commutators between position and momentum in Euclidean space. We see that our representations for momentum operators are the same as geometric one.

Discrimination of nuclear spin isomers exploiting the excited state dynamics of a quinodimethane derivative

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

Obaid, Rana; Faculty of Pharmacy, Al-Quds University, Abu Dis, Palestine; Kinzel, Daniel

2014-10-28

Despite the concept of nuclear spin isomers (NSIs) exists since the early days of quantum mechanics, only few approaches have been suggested to separate different NSIs. Here, a method is proposed to discriminate different NSIs of a quinodimethane derivative using its electronic excited state dynamics. After electronic excitation by a laser field with femtosecond time duration, a difference in the behavior of several quantum mechanical operators can be observed. A pump-probe experimental approach for separating these different NSIs is then proposed.

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)

Supersymmetric quantum mechanics: Engineered hierarchies of integrable potentials and related orthogonal polynomials

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

Balondo Iyela, Daddy; Centre for Cosmology, Particle Physics and Phenomenology; Département de Physique, Université de Kinshasa

2013-09-15

Within the context of supersymmetric quantum mechanics and its related hierarchies of integrable quantum Hamiltonians and potentials, a general programme is outlined and applied to its first two simplest illustrations. Going beyond the usual restriction of shape invariance for intertwined potentials, it is suggested to require a similar relation for Hamiltonians in the hierarchy separated by an arbitrary number of levels, N. By requiring further that these two Hamiltonians be in fact identical up to an overall shift in energy, a periodic structure is installed in the hierarchy which should allow for its resolution. Specific classes of orthogonal polynomials characteristicmore » of such periodic hierarchies are thereby generated, while the methods of supersymmetric quantum mechanics then lead to generalised Rodrigues formulae and recursion relations for such polynomials. The approach also offers the practical prospect of quantum modelling through the engineering of quantum potentials from experimental energy spectra. In this paper, these ideas are presented and solved explicitly for the cases N= 1 and N= 2. The latter case is related to the generalised Laguerre polynomials, for which indeed new results are thereby obtained. In the context of dressing chains and deformed polynomial Heisenberg algebras, some partial results for N⩾ 3 also exist in the literature, which should be relevant to a complete study of the N⩾ 3 general periodic hierarchies.« less

Methods of Contemporary Gauge Theory

NASA Astrophysics Data System (ADS)

Makeenko, Yuri

2002-08-01

Preface; Part I. Path Integrals: 1. Operator calculus; 2. Second quantization; 3. Quantum anomalies from path integral; 4. Instantons in quantum mechanics; Part II. Lattice Gauge Theories: 5. Observables in gauge theories; 6. Gauge fields on a lattice; 7. Lattice methods; 8. Fermions on a lattice; 9. Finite temperatures; Part III. 1/N Expansion: 10. O(N) vector models; 11. Multicolor QCD; 12. QCD in loop space; 13. Matrix models; Part IV. Reduced Models: 14. Eguchi-Kawai model; 15. Twisted reduced models; 16. Non-commutative gauge theories.

Methods of Contemporary Gauge Theory

NASA Astrophysics Data System (ADS)

Makeenko, Yuri

2005-11-01

Preface; Part I. Path Integrals: 1. Operator calculus; 2. Second quantization; 3. Quantum anomalies from path integral; 4. Instantons in quantum mechanics; Part II. Lattice Gauge Theories: 5. Observables in gauge theories; 6. Gauge fields on a lattice; 7. Lattice methods; 8. Fermions on a lattice; 9. Finite temperatures; Part III. 1/N Expansion: 10. O(N) vector models; 11. Multicolor QCD; 12. QCD in loop space; 13. Matrix models; Part IV. Reduced Models: 14. Eguchi-Kawai model; 15. Twisted reduced models; 16. Non-commutative gauge theories.

Graph-theoretic strengths of contextuality

NASA Astrophysics Data System (ADS)

de Silva, Nadish

2017-03-01

Cabello-Severini-Winter and Abramsky-Hardy (building on the framework of Abramsky-Brandenburger) both provide classes of Bell and contextuality inequalities for very general experimental scenarios using vastly different mathematical techniques. We review both approaches, carefully detail the links between them, and give simple, graph-theoretic methods for finding inequality-free proofs of nonlocality and contextuality and for finding states exhibiting strong nonlocality and/or contextuality. Finally, we apply these methods to concrete examples in stabilizer quantum mechanics relevant to understanding contextuality as a resource in quantum computation.

Path Sampling Methods for Enzymatic Quantum Particle Transfer Reactions

PubMed Central

Dzierlenga, M.W.; Varga, M.J.

2016-01-01

The mechanisms of enzymatic reactions are studied via a host of computational techniques. While previous methods have been used successfully, many fail to incorporate the full dynamical properties of enzymatic systems. This can lead to misleading results in cases where enzyme motion plays a significant role in the reaction coordinate, which is especially relevant in particle transfer reactions where nuclear tunneling may occur. In this chapter, we outline previous methods, as well as discuss newly developed dynamical methods to interrogate mechanisms of enzymatic particle transfer reactions. These new methods allow for the calculation of free energy barriers and kinetic isotope effects (KIEs) with the incorporation of quantum effects through centroid molecular dynamics (CMD) and the full complement of enzyme dynamics through transition path sampling (TPS). Recent work, summarized in this chapter, applied the method for calculation of free energy barriers to reaction in lactate dehydrogenase (LDH) and yeast alcohol dehydrogenase (YADH). It was found that tunneling plays an insignificant role in YADH but plays a more significant role in LDH, though not dominant over classical transfer. Additionally, we summarize the application of a TPS algorithm for the calculation of reaction rates in tandem with CMD to calculate the primary H/D KIE of YADH from first principles. It was found that the computationally obtained KIE is within the margin of error of experimentally determined KIEs, and corresponds to the KIE of particle transfer in the enzyme. These methods provide new ways to investigate enzyme mechanism with the inclusion of protein and quantum dynamics. PMID:27497161

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

Reply to "Comment on 'Fractional quantum mechanics' and 'Fractional Schrödinger equation' ".

PubMed

Laskin, Nick

2016-06-01

The fractional uncertainty relation is a mathematical formulation of Heisenberg's uncertainty principle in the framework of fractional quantum mechanics. Two mistaken statements presented in the Comment have been revealed. The origin of each mistaken statement has been clarified and corrected statements have been made. A map between standard quantum mechanics and fractional quantum mechanics has been presented to emphasize the features of fractional quantum mechanics and to avoid misinterpretations of the fractional uncertainty relation. It has been shown that the fractional probability current equation is correct in the area of its applicability. Further studies have to be done to find meaningful quantum physics problems with involvement of the fractional probability current density vector and the extra term emerging in the framework of fractional quantum mechanics.

Quantum Optical Implementations of Current Quantum Computing Paradigms

DTIC Science & Technology

2005-05-01

Conferences and Proceedings: The results were presented at several conferences. These include: 1. M. O. Scully, " Foundations of Quantum Mechanics ", in...applications have revealed a strong connection between the fundamental aspects of quantum mechanics that governs physical systems and the informational...could be solved in polynomial time using quantum computers. Another set of problems where quantum mechanics can carry out computations substantially

Axioms for quantum mechanics: relativistic causality, retrocausality, and the existence of a classical limit

NASA Astrophysics Data System (ADS)

Rohrlich, Daniel

Y. Aharonov and A. Shimony both conjectured that two axioms - relativistic causality (``no superluminal signalling'') and nonlocality - so nearly contradict each other that only quantum mechanics reconciles them. Can we indeed derive quantum mechanics, at least in part, from these two axioms? No: ``PR-box'' correlations show that quantum correlations are not the most nonlocal correlations consistent with relativistic causality. Here we replace ``nonlocality'' with ``retrocausality'' and supplement the axioms of relativistic causality and retrocausality with a natural and minimal third axiom: the existence of a classical limit, in which macroscopic observables commute. That is, just as quantum mechanics has a classical limit, so must any generalization of quantum mechanics. In this limit, PR-box correlations violaterelativistic causality. Generalized to all stronger-than-quantum bipartite correlations, this result is a derivation of Tsirelson's bound (a theorem of quantum mechanics) from the three axioms of relativistic causality, retrocausality and the existence of a classical limit. Although the derivation does not assume quantum mechanics, it points to the Hilbert space structure that underlies quantum correlations. I thank the John Templeton Foundation (Project ID 43297) and the Israel Science Foundation (Grant No. 1190/13) for support.

On protection against a bright-pulse attack in the two-pass quantum cryptography system

NASA Astrophysics Data System (ADS)

Balygin, K. A.; Klimov, A. N.; Korol'kov, A. V.; Kulik, S. P.; Molotkov, S. N.

2016-06-01

The security of keys in quantum cryptography systems, in contrast to mathematical cryptographic algorithms, is guaranteed by fundamental quantum-mechanical laws. However, the cryptographic resistance of such systems, which are distributed physical devices, fundamentally depends on the method of their implementation and particularly on the calibration and control of critical parameters. The most important parameter is the number of photons in quasi-single-photon information states in a communication channel. The sensitivity to a bright-pulse attack has been demonstrated in an explicit form for a number of systems. A method guaranteeing the resistance to such attacks has been proposed and implemented. Furthermore, the relation of physical observables used and obtained at the control of quantum states to the length of final secret keys has been obtained for the first time.

Zweideutigkeit about "Zweideutigkeit": Sommerfeld, Pauli, and the methodological origins of quantum mechanics

NASA Astrophysics Data System (ADS)

Seth, Suman

In early 1925, Wolfgang Pauli (1900-1958) published the paper for which he is now most famous and for which he received the Nobel Prize in 1945. The paper detailed what we now know as his "exclusion principle." This essay situates the work leading up to Pauli's principle within the traditions of the "Sommerfeld School," led by Munich University's renowned theorist and teacher, Arnold Sommerfeld (1868-1951). Offering a substantial corrective to previous accounts of the birth of quantum mechanics, which have tended to sideline Sommerfeld's work, it is suggested here that both the method and the content of Pauli's paper drew substantially on the work of the Sommerfeld School in the early 1920s. Part One describes Sommerfeld's turn away from a faith in the power of model-based (modellmässig) methods in his early career towards the use of a more phenomenological emphasis on empirical regularities (Gesetzmässigkeiten) during precisely the period that both Pauli and Werner Heisenberg (1901-1976), among others, were his students. Part two delineates the importance of Sommerfeld's phenomenology to Pauli's methods in the exclusion principle paper, a paper that also eschewed modellmässig approaches in favour of a stress on Gesetzmässigkeiten. In terms of content, a focus on Sommerfeld's work reveals the roots of Pauli's understanding of the fundamental Zweideutigkeit (ambiguity) involving the quantum number of electrons within the atom. The conclusion points to the significance of these results to an improved historical understanding of the origin of aspects of Heisenberg's 1925 paper on the "Quantum-theoretical Reformulation (Umdeutung) of Kinematical and Mechanical Relations."

Low-Dimensional Nanostructures and a Semiclassical Approach for Teaching Feynman's Sum-over-Paths Quantum Theory

ERIC Educational Resources Information Center

Onorato, P.

2011-01-01

An introduction to quantum mechanics based on the sum-over-paths (SOP) method originated by Richard P. Feynman and developed by E. F. Taylor and coworkers is presented. The Einstein-Brillouin-Keller (EBK) semiclassical quantization rules are obtained following the SOP approach for bounded systems, and a general approach to the calculation of…

Quantum mechanics in complex systems

NASA Astrophysics Data System (ADS)

Hoehn, Ross Douglas

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

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.

Multiscale Modeling of Plasmon-Enhanced Power Conversion Efficiency in Nanostructured Solar Cells.

PubMed

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

2015-11-05

The unique optical properties of nanometallic structures can be exploited to confine light at subwavelength scales. This excellent light trapping is critical to improve light absorption efficiency in nanoscale photovoltaic devices. Here, we apply a multiscale quantum mechanics/electromagnetics (QM/EM) method to model the current-voltage characteristics and optical properties of plasmonic nanowire-based solar cells. The QM/EM method features a combination of first-principles quantum mechanical treatment of the photoactive component and classical description of electromagnetic environment. The coupled optical-electrical QM/EM simulations demonstrate a dramatic enhancement for power conversion efficiency of nanowire solar cells due to the surface plasmon effect of nanometallic structures. The improvement is attributed to the enhanced scattering of light into the photoactive layer. We further investigate the optimal configuration of the nanostructured solar cell. Our QM/EM simulation result demonstrates that a further increase of internal quantum efficiency can be achieved by scattering light into the n-doped region of the device.

Analytical Solutions of the Schrödinger Equation for the Manning-Rosen plus Hulthén Potential Within SUSY Quantum Mechanics

NASA Astrophysics Data System (ADS)

Ahmadov, A. I.; Naeem, Maria; Qocayeva, M. V.; Tarverdiyeva, V. A.

2018-02-01

In this paper, the bound state solution of the modified radial Schrödinger equation is obtained for the Manning-Rosen plus Hulthén potential by implementing the novel improved scheme to surmount the centrifugal term. The energy eigenvalues and corresponding radial wave functions are defined for any l ≠ 0 angular momentum case via the Nikiforov-Uvarov (NU) and supersymmetric quantum mechanics (SUSYQM) methods. By using these two different methods, equivalent expressions are obtained for the energy eigenvalues, and the expression of radial wave functions transformations to each other is demonstrated. The energy levels are worked out and the corresponding normalized eigenfunctions are represented in terms of the Jacobi polynomials for arbitrary l states. A closed form of the normalization constant of the wave functions is also found. It is shown that, the energy eigenvalues and eigenfunctions are sensitive to nr radial and l orbital quantum numbers.

Insights into Teaching Quantum Mechanics in Secondary and Lower Undergraduate Education

ERIC Educational Resources Information Center

Krijtenburg-Lewerissa, K.; Pol, H. J.; Brinkman, A.; van Joolingen, W. R.

2017-01-01

This study presents a review of the current state of research on teaching quantum mechanics in secondary and lower undergraduate education. A conceptual approach to quantum mechanics is being implemented in more and more introductory physics courses around the world. Because of the differences between the conceptual nature of quantum mechanics and…

Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program

NASA Astrophysics Data System (ADS)

Feldt, Jonas; Miranda, Sebastião; Pratas, Frederico; Roma, Nuno; Tomás, Pedro; Mata, Ricardo A.

2017-12-01

In this work, we present an optimized perturbative quantum mechanics/molecular mechanics (QM/MM) method for use in Metropolis Monte Carlo simulations. The model adopted is particularly tailored for the simulation of molecular systems in solution but can be readily extended to other applications, such as catalysis in enzymatic environments. The electrostatic coupling between the QM and MM systems is simplified by applying perturbation theory to estimate the energy changes caused by a movement in the MM system. This approximation, together with the effective use of GPU acceleration, leads to a negligible added computational cost for the sampling of the environment. Benchmark calculations are carried out to evaluate the impact of the approximations applied and the overall computational performance.

Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program.

PubMed

Feldt, Jonas; Miranda, Sebastião; Pratas, Frederico; Roma, Nuno; Tomás, Pedro; Mata, Ricardo A

2017-12-28

In this work, we present an optimized perturbative quantum mechanics/molecular mechanics (QM/MM) method for use in Metropolis Monte Carlo simulations. The model adopted is particularly tailored for the simulation of molecular systems in solution but can be readily extended to other applications, such as catalysis in enzymatic environments. The electrostatic coupling between the QM and MM systems is simplified by applying perturbation theory to estimate the energy changes caused by a movement in the MM system. This approximation, together with the effective use of GPU acceleration, leads to a negligible added computational cost for the sampling of the environment. Benchmark calculations are carried out to evaluate the impact of the approximations applied and the overall computational performance.

Investigating and Improving Student Understanding of Key Ideas in Quantum Mechanics throughout Instruction

NASA Astrophysics Data System (ADS)

Emigh, Paul Jeffrey

This dissertation describes research on student understanding of quantum mechanics across multiple levels of instruction. The primary focus has been to identify patterns in student reasoning related to key concepts in quantum mechanics. The specific topics include quantum measurements, time dependence, vector spaces, and angular momentum. The research has spanned a variety of different quantum courses intended for introductory physics students, upper-division physics majors, and graduate students in physics. The results of this research have been used to develop a set of curriculum, Tutorials in Physics: Quantum Mechanics, for addressing the most persistent student difficulties. We document both the development of this curriculum and how it has impacted and improved student understanding of quantum mechanics.

Quantum mechanics: The Bayesian theory generalized to the space of Hermitian matrices

NASA Astrophysics Data System (ADS)

Benavoli, Alessio; Facchini, Alessandro; Zaffalon, Marco

2016-10-01

We consider the problem of gambling on a quantum experiment and enforce rational behavior by a few rules. These rules yield, in the classical case, the Bayesian theory of probability via duality theorems. In our quantum setting, they yield the Bayesian theory generalized to the space of Hermitian matrices. This very theory is quantum mechanics: in fact, we derive all its four postulates from the generalized Bayesian theory. This implies that quantum mechanics is self-consistent. It also leads us to reinterpret the main operations in quantum mechanics as probability rules: Bayes' rule (measurement), marginalization (partial tracing), independence (tensor product). To say it with a slogan, we obtain that quantum mechanics is the Bayesian theory in the complex numbers.

Teaching Quantum Mechanics on an Introductory Level.

ERIC Educational Resources Information Center

Muller, Rainer; Wiesner, Hartmut

2002-01-01

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

Gaussian effective potential: Quantum mechanics

NASA Astrophysics Data System (ADS)

Stevenson, P. M.

1984-10-01

We advertise the virtues of the Gaussian effective potential (GEP) as a guide to the behavior of quantum field theories. Much superior to the usual one-loop effective potential, the GEP is a natural extension of intuitive notions familiar from quantum mechanics. A variety of quantum-mechanical examples are studied here, with an eye to field-theoretic analogies. Quantum restoration of symmetry, dynamical mass generation, and "quantum-mechanical resuscitation" are among the phenomena discussed. We suggest how the GEP could become the basis of a systematic approximation procedure. A companion paper will deal with scalar field theory.

Bridging quantum mechanics and structure-based drug design.

PubMed

De Vivo, Marco

2011-01-01

The last decade has seen great advances in the use of quantum mechanics (QM) to solve biological problems of pharmaceutical relevance. For instance, enzymatic catalysis is often investigated by means of the so-called QM/MM approach, which uses QM and molecular mechanics (MM) methods to determine the (free) energy landscape of the enzymatic reaction mechanism. Here, I will discuss a few representative examples of QM and QM/MM studies of important metalloenzymes of pharmaceutical interest (i.e. metallophosphatases and metallo-beta-lactamases). This review article aims to show how QM-based methods can be used to elucidate ligand-receptor interactions. The challenge is then to exploit this knowledge for the structure-based design of new and potent inhibitors, such as transition state (TS) analogues that resemble the structure and physicochemical properties of the enzymatic TS. Given the results and potential expressed to date by QM-based methods in studying biological problems, the application of QM in structure-based drug design will likely increase, making of these once-prohibitive computations a routinely used tool for drug design.

Facets of contextual realism in quantum mechanics

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

Pan, Alok Kumar; Home, Dipankar

2011-09-23

In recent times, there is an upsurge of interest in demonstrating the quantum contextuality. In this proceedings, we explore the two different forms of arguments that have been used for showing the contextual character of quantum mechanics. First line of study concerns the violations of the noncontextual realist models by quantum mechanics, where second line of study that is qualitatively distinct from the earlier one, demonstrates the contextuality within the formalism of quantum mechanics.

Conquering the Physics GRE

NASA Astrophysics Data System (ADS)

Kahn, Yoni; Anderson, Adam

2018-03-01

Preface; How to use this book; Resources; 1. Classical mechanics; 2. Electricity and magnetism; 3. Optics and waves; 4. Thermodynamics and statistical mechanics; 5. Quantum mechanics and atomic physics; 6. Special relativity; 7. Laboratory methods; 8. Specialized topics; 9. Special tips and tricks for the Physics GRE; Sample exams and solutions; References; Equation index; Subject index; Problems index.

Local quantum measurement and no-signaling imply quantum correlations.

PubMed

Barnum, H; Beigi, S; Boixo, S; Elliott, M B; Wehner, S

2010-04-09

We show that, assuming that quantum mechanics holds locally, the finite speed of information is the principle that limits all possible correlations between distant parties to be quantum mechanical as well. Local quantum mechanics means that a Hilbert space is assigned to each party, and then all local positive-operator-valued measurements are (in principle) available; however, the joint system is not necessarily described by a Hilbert space. In particular, we do not assume the tensor product formalism between the joint systems. Our result shows that if any experiment would give nonlocal correlations beyond quantum mechanics, quantum theory would be invalidated even locally.

Quantum hydrodynamics: capturing a reactive scattering resonance.

PubMed

Derrickson, Sean W; Bittner, Eric R; Kendrick, Brian K

2005-08-01

The hydrodynamic equations of motion associated with the de Broglie-Bohm formulation of quantum mechanics are solved using a meshless method based upon a moving least-squares approach. An arbitrary Lagrangian-Eulerian frame of reference and a regridding algorithm which adds and deletes computational points are used to maintain a uniform and nearly constant interparticle spacing. The methodology also uses averaged fields to maintain unitary time evolution. The numerical instabilities associated with the formation of nodes in the reflected portion of the wave packet are avoided by adding artificial viscosity to the equations of motion. A new and more robust artificial viscosity algorithm is presented which gives accurate scattering results and is capable of capturing quantum resonances. The methodology is applied to a one-dimensional model chemical reaction that is known to exhibit a quantum resonance. The correlation function approach is used to compute the reactive scattering matrix, reaction probability, and time delay as a function of energy. Excellent agreement is obtained between the scattering results based upon the quantum hydrodynamic approach and those based upon standard quantum mechanics. This is the first clear demonstration of the ability of moving grid approaches to accurately and robustly reproduce resonance structures in a scattering system.

Spectroscopic and quantum-mechanical study of enol-enol tautomerism of 3-acetyltetramic acid derivatives

NASA Astrophysics Data System (ADS)

Gromak, V. V.; Avakyan, V. G.; Lakhvich, O. F.

2000-03-01

By the method of IR spectroscopy, Raman spectroscopy, and nonempirical (basis 3-21G//3-21G(d,p)) and semiempirical (approximations AM1 and PM3) quantum-mechanical methods the tautomeric structure of a series of 3-acetyltetramic acid derivatives has been investigated. It is shown that all the investigated compounds exist in vapor, in solution, and in the crystalline state mainly in the form of exo-enols among which the prevalent form is that in which lactam carbonyl participates in intrachelate hydrogen bonding. Complete series of relative stabilities of possible tautomeric forms of the investigated compounds have been established. General conlusions on the structure of 5-membered ring β,β'-triketones have been formulated.

Renormalization of myoglobin–ligand binding energetics by quantum many-body effects

PubMed Central

Weber, Cédric; Cole, Daniel J.; O’Regan, David D.; Payne, Mike C.

2014-01-01

We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods currently available, namely a linear-scaling density functional theory (DFT) approach wherein the treatment of localized iron 3d electrons is further refined using dynamical mean-field theory. This combination of methods explicitly accounts for dynamical and multireference quantum physics, such as valence and spin fluctuations, of the 3d electrons, while treating a significant proportion of the protein (more than 1,000 atoms) with DFT. The computed electronic structure of the myoglobin complexes and the nature of the Fe–O2 bonding are validated against experimental spectroscopic observables. We elucidate and solve a long-standing problem related to the quantum-mechanical description of the respiration process, namely that DFT calculations predict a strong imbalance between O2 and CO binding, favoring the latter to an unphysically large extent. We show that the explicit inclusion of the many-body effects induced by the Hund’s coupling mechanism results in the correct prediction of similar binding energies for oxy- and carbonmonoxymyoglobin. PMID:24717844

A quantum causal discovery algorithm

NASA Astrophysics Data System (ADS)

Giarmatzi, Christina; Costa, Fabio

2018-03-01

Finding a causal model for a set of classical variables is now a well-established task—but what about the quantum equivalent? Even the notion of a quantum causal model is controversial. Here, we present a causal discovery algorithm for quantum systems. The input to the algorithm is a process matrix describing correlations between quantum events. Its output consists of different levels of information about the underlying causal model. Our algorithm determines whether the process is causally ordered by grouping the events into causally ordered non-signaling sets. It detects if all relevant common causes are included in the process, which we label Markovian, or alternatively if some causal relations are mediated through some external memory. For a Markovian process, it outputs a causal model, namely the causal relations and the corresponding mechanisms, represented as quantum states and channels. Our algorithm opens the route to more general quantum causal discovery methods.

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.

Continuous-variable geometric phase and its manipulation for quantum computation in a superconducting circuit.

PubMed

Song, Chao; Zheng, Shi-Biao; Zhang, Pengfei; Xu, Kai; Zhang, Libo; Guo, Qiujiang; Liu, Wuxin; Xu, Da; Deng, Hui; Huang, Keqiang; Zheng, Dongning; Zhu, Xiaobo; Wang, H

2017-10-20

Geometric phase, associated with holonomy transformation in quantum state space, is an important quantum-mechanical effect. Besides fundamental interest, this effect has practical applications, among which geometric quantum computation is a paradigm, where quantum logic operations are realized through geometric phase manipulation that has some intrinsic noise-resilient advantages and may enable simplified implementation of multi-qubit gates compared to the dynamical approach. Here we report observation of a continuous-variable geometric phase and demonstrate a quantum gate protocol based on this phase in a superconducting circuit, where five qubits are controllably coupled to a resonator. Our geometric approach allows for one-step implementation of n-qubit controlled-phase gates, which represents a remarkable advantage compared to gate decomposition methods, where the number of required steps dramatically increases with n. Following this approach, we realize these gates with n up to 4, verifying the high efficiency of this geometric manipulation for quantum computation.

Cognitive Issues in Learning Advanced Physics: An Example from Quantum Mechanics

NASA Astrophysics Data System (ADS)

Singh, Chandralekha; Zhu, Guangtian

2009-11-01

We are investigating cognitive issues in learning quantum mechanics in order to develop effective teaching and learning tools. The analysis of cognitive issues is particularly important for bridging the gap between the quantitative and conceptual aspects of quantum mechanics and for ensuring that the learning tools help students build a robust knowledge structure. We discuss the cognitive aspects of quantum mechanics that are similar or different from those of introductory physics and their implications for developing strategies to help students develop a good grasp of quantum mechanics.

Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries.

PubMed

Brorsen, Kurt R; Yang, Yang; Hammes-Schiffer, Sharon

2017-08-03

Nuclear quantum effects such as zero point energy play a critical role in computational chemistry and often are included as energetic corrections following geometry optimizations. The nuclear-electronic orbital (NEO) multicomponent density functional theory (DFT) method treats select nuclei, typically protons, quantum mechanically on the same level as the electrons. Electron-proton correlation is highly significant, and inadequate treatments lead to highly overlocalized nuclear densities. A recently developed electron-proton correlation functional, epc17, has been shown to provide accurate nuclear densities for molecular systems. Herein, the NEO-DFT/epc17 method is used to compute the proton affinities for a set of molecules and to examine the role of nuclear quantum effects on the equilibrium geometry of FHF - . The agreement of the computed results with experimental and benchmark values demonstrates the promise of this approach for including nuclear quantum effects in calculations of proton affinities, pK a 's, optimized geometries, and reaction paths.

Quantum optics, cavity QED, and quantum optomechanics

NASA Astrophysics Data System (ADS)

Meystre, Pierre

2013-05-01

Quantum optomechanics provides a universal tool to achieve the quantum control of mechanical motion. It does that in devices spanning a vast range of parameters, with mechanical frequencies from a few Hertz to GHz, and with masses from 10-20 g to several kilos. Its underlying ideas can be traced back to the study of gravitational wave antennas, quantum optics, cavity QED and laser cooling which, when combined with the recent availability of advanced micromechanical and nanomechanical devices, opens a path to the realization of macroscopic mechanical systems that operate deep in the quantum regime. At the fundamental level this development paves the way to experiments that will lead to a more profound understanding of quantum mechanics; and from the point of view of applications, quantum optomechanical techniques will provide motion and force sensing near the fundamental limit imposed by quantum mechanics (quantum metrology) and significantly expand the toolbox of quantum information science. After a brief summary of key historical developments, the talk will give a broad overview of the current state of the art of quantum optomechanics, and comment on future prospects both in applied and in fundamental science. Work supported by NSF, ARO and the DARPA QuASAR and ORCHID programs.

Testing Nonassociative Quantum Mechanics.

PubMed

Bojowald, Martin; Brahma, Suddhasattwa; Büyükçam, Umut

2015-11-27

The familiar concepts of state vectors and operators in quantum mechanics rely on associative products of observables. However, these notions do not apply to some exotic systems such as magnetic monopoles, which have long been known to lead to nonassociative algebras. Their quantum physics has remained obscure. This Letter presents the first derivation of potentially testable physical results in nonassociative quantum mechanics, based on effective potentials. They imply new effects which cannot be mimicked in usual quantum mechanics with standard magnetic fields.

Dealing with indistinguishable particles and their entanglement.

PubMed

Compagno, Giuseppe; Castellini, Alessia; Lo Franco, Rosario

2018-07-13

Here, we discuss a particle-based approach to deal with systems of many identical quantum objects (particles) that never employs labels to mark them. We show that it avoids both methodological problems and drawbacks in the study of quantum correlations associated with the standard quantum mechanical treatment of identical particles. The core of this approach is represented by the multiparticle probability amplitude, whose structure in terms of single-particle amplitudes we derive here by first principles. To characterize entanglement among the identical particles, this new method uses the same notions, such as partial trace, adopted for non-identical ones. We highlight the connection between our approach and second quantization. We also define spin-exchanged multipartite states which contain a generalization of W states to identical particles. We prove that particle spatial overlap plays a role in the distributed entanglement within multipartite systems and is responsible for the appearance of non-local quantum correlations.This article is part of a discussion meeting issue 'Foundations of quantum mechanics and their impact on contemporary society'. © 2018 The Author(s).

From Einstein-Podolsky-Rosen paradox to quantum nonlocality: experimental investigation of quantum correlations

NASA Astrophysics Data System (ADS)

Xu, Jin-Shi; Li, Chuan-Feng; Guo, Guang-Can

2016-11-01

In 1935, Einstein, Podolsky and Rosen published their influential paper proposing a now famous paradox (the EPR paradox) that threw doubt on the completeness of quantum mechanics. Two fundamental concepts: entanglement and steering, were given in the response to the EPR paper by Schrodinger, which both reflect the nonlocal nature of quantum mechanics. In 1964, John Bell obtained an experimentally testable inequality, in which its violation contradicts the prediction of local hidden variable models and agrees with that of quantum mechanics. Since then, great efforts have been made to experimentally investigate the nonlocal feature of quantum mechanics and many distinguished quantum properties were observed. In this work, along with the discussion of the development of quantum nonlocality, we would focus on our recent experimental efforts in investigating quantum correlations and their applications with optical systems, including the study of entanglement-assisted entropic uncertainty principle, Einstein-Podolsky-Rosen steering and the dynamics of quantum correlations.

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.

Restoration for Noise Removal in Quantum Images

NASA Astrophysics Data System (ADS)

Liu, Kai; Zhang, Yi; Lu, Kai; Wang, Xiaoping

2017-09-01

Quantum computation has become increasingly attractive in the past few decades due to its extraordinary performance. As a result, some studies focusing on image representation and processing via quantum mechanics have been done. However, few of them have considered the quantum operations for images restoration. To address this problem, three noise removal algorithms are proposed in this paper based on the novel enhanced quantum representation model, oriented to two kinds of noise pollution (Salt-and-Pepper noise and Gaussian noise). For the first algorithm Q-Mean, it is designed to remove the Salt-and-Pepper noise. The noise points are extracted through comparisons with the adjacent pixel values, after which the restoration operation is finished by mean filtering. As for the second method Q-Gauss, a special mask is applied to weaken the Gaussian noise pollution. The third algorithm Q-Adapt is effective for the source image containing unknown noise. The type of noise can be judged through the quantum statistic operations for the color value of the whole image, and then different noise removal algorithms are used to conduct image restoration respectively. Performance analysis reveals that our methods can offer high restoration quality and achieve significant speedup through inherent parallelism of quantum computation.

Scale relativity: from quantum mechanics to chaotic dynamics.

NASA Astrophysics Data System (ADS)

Nottale, L.

Scale relativity is a new approach to the problem of the origin of fundamental scales and of scaling laws in physics, which consists in generalizing Einstein's principle of relativity to the case of scale transformations of resolutions. We recall here how it leads one to the concept of fractal space-time, and to introduce a new complex time derivative operator which allows to recover the Schrödinger equation, then to generalize it. In high energy quantum physics, it leads to the introduction of a Lorentzian renormalization group, in which the Planck length is reinterpreted as a lowest, unpassable scale, invariant under dilatations. These methods are successively applied to two problems: in quantum mechanics, that of the mass spectrum of elementary particles; in chaotic dynamics, that of the distribution of planets in the Solar System.

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.

Non-adiabatic molecular dynamics with complex quantum trajectories. I. The diabatic representation.

PubMed

Zamstein, Noa; Tannor, David J

2012-12-14

We extend a recently developed quantum trajectory method [Y. Goldfarb, I. Degani, and D. J. Tannor, J. Chem. Phys. 125, 231103 (2006)] to treat non-adiabatic transitions. Each trajectory evolves on a single surface according to Newton's laws with complex positions and momenta. The transfer of amplitude between surfaces stems naturally from the equations of motion, without the need for surface hopping. In this paper we derive the equations of motion and show results in the diabatic representation, which is rarely used in trajectory methods for calculating non-adiabatic dynamics. We apply our method to the first two benchmark models introduced by Tully [J. Chem. Phys. 93, 1061 (1990)]. Besides giving the probability branching ratios between the surfaces, the method also allows the reconstruction of the time-dependent wavepacket. Our results are in quantitative agreement with converged quantum mechanical calculations.

Semiclassical Monte Carlo: A first principles approach to non-adiabatic molecular dynamics

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

White, Alexander J.; Center for Nonlinear Studies; Gorshkov, Vyacheslav N.

2014-11-14

Modeling the dynamics of photophysical and (photo)chemical reactions in extended molecular systems is a new frontier for quantum chemistry. Many dynamical phenomena, such as intersystem crossing, non-radiative relaxation, and charge and energy transfer, require a non-adiabatic description which incorporate transitions between electronic states. Additionally, these dynamics are often highly sensitive to quantum coherences and interference effects. Several methods exist to simulate non-adiabatic dynamics; however, they are typically either too expensive to be applied to large molecular systems (10's-100's of atoms), or they are based on ad hoc schemes which may include severe approximations due to inconsistencies in classical and quantummore » mechanics. We present, in detail, an algorithm based on Monte Carlo sampling of the semiclassical time-dependent wavefunction that involves running simple surface hopping dynamics, followed by a post-processing step which adds little cost. The method requires only a few quantities from quantum chemistry calculations, can systematically be improved, and provides excellent agreement with exact quantum mechanical results. Here we show excellent agreement with exact solutions for scattering results of standard test problems. Additionally, we find that convergence of the wavefunction is controlled by complex valued phase factors, the size of the non-adiabatic coupling region, and the choice of sampling function. These results help in determining the range of applicability of the method, and provide a starting point for further improvement.« less

Search for violations of quantum mechanics

DOE PAGES

Ellis, John; Hagelin, John S.; Nanopoulos, D. V.; ...

1984-07-01

The treatment of quantum effects in gravitational fields indicates that pure states may evolve into mixed states, and Hawking has proposed modification of the axioms of field theory which incorporate the corresponding violation of quantum mechanics. In this study we propose a modified hamiltonian equation of motion for density matrices and use it to interpret upper bounds on the violation of quantum mechanics in different phenomenological situations. We apply our formalism to the K 0-K 0 system and to long baseline neutron interferometry experiments. In both cases we find upper bounds of about 2 × 10 -21 GeV on contributionsmore » to the single particle “hamiltonian” which violate quantum mechanical coherence. We discuss how these limits might be improved in the future, and consider the relative significance of other successful tests of quantum mechanics. Finally, an appendix contains model estimates of the magnitude of effects violating quantum mechanics.« less

Entanglement by Path Identity.

PubMed

Krenn, Mario; Hochrainer, Armin; Lahiri, Mayukh; Zeilinger, Anton

2017-02-24

Quantum entanglement is one of the most prominent features of quantum mechanics and forms the basis of quantum information technologies. Here we present a novel method for the creation of quantum entanglement in multipartite and high-dimensional systems. The two ingredients are (i) superposition of photon pairs with different origins and (ii) aligning photons such that their paths are identical. We explain the experimentally feasible creation of various classes of multiphoton entanglement encoded in polarization as well as in high-dimensional Hilbert spaces-starting only from nonentangled photon pairs. For two photons, arbitrary high-dimensional entanglement can be created. The idea of generating entanglement by path identity could also apply to quantum entities other than photons. We discovered the technique by analyzing the output of a computer algorithm. This shows that computer designed quantum experiments can be inspirations for new techniques.

Entanglement by Path Identity

NASA Astrophysics Data System (ADS)

Krenn, Mario; Hochrainer, Armin; Lahiri, Mayukh; Zeilinger, Anton

2017-02-01

Quantum entanglement is one of the most prominent features of quantum mechanics and forms the basis of quantum information technologies. Here we present a novel method for the creation of quantum entanglement in multipartite and high-dimensional systems. The two ingredients are (i) superposition of photon pairs with different origins and (ii) aligning photons such that their paths are identical. We explain the experimentally feasible creation of various classes of multiphoton entanglement encoded in polarization as well as in high-dimensional Hilbert spaces—starting only from nonentangled photon pairs. For two photons, arbitrary high-dimensional entanglement can be created. The idea of generating entanglement by path identity could also apply to quantum entities other than photons. We discovered the technique by analyzing the output of a computer algorithm. This shows that computer designed quantum experiments can be inspirations for new techniques.

Quantum mechanics as classical statistical mechanics with an ontic extension and an epistemic restriction.

PubMed

Budiyono, Agung; Rohrlich, Daniel

2017-11-03

Where does quantum mechanics part ways with classical mechanics? How does quantum randomness differ fundamentally from classical randomness? We cannot fully explain how the theories differ until we can derive them within a single axiomatic framework, allowing an unambiguous account of how one theory is the limit of the other. Here we derive non-relativistic quantum mechanics and classical statistical mechanics within a common framework. The common axioms include conservation of average energy and conservation of probability current. But two axioms distinguish quantum mechanics from classical statistical mechanics: an "ontic extension" defines a nonseparable (global) random variable that generates physical correlations, and an "epistemic restriction" constrains allowed phase space distributions. The ontic extension and epistemic restriction, with strength on the order of Planck's constant, imply quantum entanglement and uncertainty relations. This framework suggests that the wave function is epistemic, yet it does not provide an ontic dynamics for individual systems.

Insights into photosystem II from isomorphous difference Fourier maps of femtosecond X-ray diffraction data and quantum mechanics/molecular mechanics structural models

DOE PAGES

Wang, Jimin; Askerka, Mikhail; Brudvig, Gary W.; ...

2017-01-12

Understanding structure–function relations in photosystem II (PSII) is important for the development of biomimetic photocatalytic systems. X-ray crystallography, computational modeling, and spectroscopy have played central roles in elucidating the structure and function of PSII. Recent breakthroughs in femtosecond X-ray crystallography offer the possibility of collecting diffraction data from the X-ray free electron laser (XFEL) before radiation damage of the sample, thereby overcoming the main challenge of conventional X-ray diffraction methods. However, the interpretation of XFEL data from PSII intermediates is challenging because of the issues regarding data-processing, uncertainty on the precise positions of light oxygen atoms next to heavy metalmore » centers, and different kinetics of the S-state transition in microcrystals compared to solution. Lastly, we summarize recent advances and outstanding challenges in PSII structure–function determination with emphasis on the implementation of quantum mechanics/molecular mechanics techniques combined with isomorphous difference Fourier maps, direct methods, and high-resolution spectroscopy.« less

Insights into Photosystem II from Isomorphous Difference Fourier Maps of Femtosecond X-ray Diffraction Data and Quantum Mechanics/Molecular Mechanics Structural Models.

PubMed

Wang, Jimin; Askerka, Mikhail; Brudvig, Gary W; Batista, Victor S

2017-02-10

Understanding structure-function relations in photosystem II (PSII) is important for the development of biomimetic photocatalytic systems. X-ray crystallography, computational modeling, and spectroscopy have played central roles in elucidating the structure and function of PSII. Recent breakthroughs in femtosecond X-ray crystallography offer the possibility of collecting diffraction data from the X-ray free electron laser (XFEL) before radiation damage of the sample, thereby overcoming the main challenge of conventional X-ray diffraction methods. However, the interpretation of XFEL data from PSII intermediates is challenging because of the issues regarding data-processing, uncertainty on the precise positions of light oxygen atoms next to heavy metal centers, and different kinetics of the S-state transition in microcrystals compared to solution. Here, we summarize recent advances and outstanding challenges in PSII structure-function determination with emphasis on the implementation of quantum mechanics/molecular mechanics techniques combined with isomorphous difference Fourier maps, direct methods, and high-resolution spectroscopy.

Insights into photosystem II from isomorphous difference Fourier maps of femtosecond X-ray diffraction data and quantum mechanics/molecular mechanics structural models

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

Wang, Jimin; Askerka, Mikhail; Brudvig, Gary W.

Understanding structure–function relations in photosystem II (PSII) is important for the development of biomimetic photocatalytic systems. X-ray crystallography, computational modeling, and spectroscopy have played central roles in elucidating the structure and function of PSII. Recent breakthroughs in femtosecond X-ray crystallography offer the possibility of collecting diffraction data from the X-ray free electron laser (XFEL) before radiation damage of the sample, thereby overcoming the main challenge of conventional X-ray diffraction methods. However, the interpretation of XFEL data from PSII intermediates is challenging because of the issues regarding data-processing, uncertainty on the precise positions of light oxygen atoms next to heavy metalmore » centers, and different kinetics of the S-state transition in microcrystals compared to solution. Lastly, we summarize recent advances and outstanding challenges in PSII structure–function determination with emphasis on the implementation of quantum mechanics/molecular mechanics techniques combined with isomorphous difference Fourier maps, direct methods, and high-resolution spectroscopy.« less

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.

Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model.

PubMed

Muddana, Hari S; Gilson, Michael K

2012-06-12

The prediction of protein-ligand binding affinities is of central interest in computer-aided drug discovery, but it is still difficult to achieve a high degree of accuracy. Recent studies suggesting that available force fields may be a key source of error motivate the present study, which reports the first mining minima (M2) binding affinity calculations based on a quantum mechanical energy model, rather than an empirical force field. We apply a semi-empirical quantum-mechanical energy function, PM6-DH+, coupled with the COSMO solvation model, to 29 host-guest systems with a wide range of measured binding affinities. After correction for a systematic error, which appears to derive from the treatment of polar solvation, the computed absolute binding affinities agree well with experimental measurements, with a mean error 1.6 kcal/mol and a correlation coefficient of 0.91. These calculations also delineate the contributions of various energy components, including solute energy, configurational entropy, and solvation free energy, to the binding free energies of these host-guest complexes. Comparison with our previous calculations, which used empirical force fields, point to significant differences in both the energetic and entropic components of the binding free energy. The present study demonstrates successful combination of a quantum mechanical Hamiltonian with the M2 affinity method.

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…

Partition-of-unity finite-element method for large scale quantum molecular dynamics on massively parallel computational platforms

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

Pask, J E; Sukumar, N; Guney, M

2011-02-28

Over the course of the past two decades, quantum mechanical calculations have emerged as a key component of modern materials research. However, the solution of the required quantum mechanical equations is a formidable task and this has severely limited the range of materials systems which can be investigated by such accurate, quantum mechanical means. The current state of the art for large-scale quantum simulations is the planewave (PW) method, as implemented in now ubiquitous VASP, ABINIT, and QBox codes, among many others. However, since the PW method uses a global Fourier basis, with strictly uniform resolution at all points inmore » space, and in which every basis function overlaps every other at every point, it suffers from substantial inefficiencies in calculations involving atoms with localized states, such as first-row and transition-metal atoms, and requires substantial nonlocal communications in parallel implementations, placing critical limits on scalability. In recent years, real-space methods such as finite-differences (FD) and finite-elements (FE) have been developed to address these deficiencies by reformulating the required quantum mechanical equations in a strictly local representation. However, while addressing both resolution and parallel-communications problems, such local real-space approaches have been plagued by one key disadvantage relative to planewaves: excessive degrees of freedom (grid points, basis functions) needed to achieve the required accuracies. And so, despite critical limitations, the PW method remains the standard today. In this work, we show for the first time that this key remaining disadvantage of real-space methods can in fact be overcome: by building known atomic physics into the solution process using modern partition-of-unity (PU) techniques in finite element analysis. Indeed, our results show order-of-magnitude reductions in basis size relative to state-of-the-art planewave based methods. The method developed here is completely general, applicable to any crystal symmetry and to both metals and insulators alike. We have developed and implemented a full self-consistent Kohn-Sham method, including both total energies and forces for molecular dynamics, and developed a full MPI parallel implementation for large-scale calculations. We have applied the method to the gamut of physical systems, from simple insulating systems with light atoms to complex d- and f-electron systems, requiring large numbers of atomic-orbital enrichments. In every case, the new PU FE method attained the required accuracies with substantially fewer degrees of freedom, typically by an order of magnitude or more, than the current state-of-the-art PW method. Finally, our initial MPI implementation has shown excellent parallel scaling of the most time-critical parts of the code up to 1728 processors, with clear indications of what will be required to achieve comparable scaling for the rest. Having shown that the key remaining disadvantage of real-space methods can in fact be overcome, the work has attracted significant attention: with sixteen invited talks, both domestic and international, so far; two papers published and another in preparation; and three new university and/or national laboratory collaborations, securing external funding to pursue a number of related research directions. Having demonstrated the proof of principle, work now centers on the necessary extensions and optimizations required to bring the prototype method and code delivered here to production applications.« less

Complexity of the Quantum Adiabatic Algorithm

NASA Astrophysics Data System (ADS)

Hen, Itay

2013-03-01

The Quantum Adiabatic Algorithm (QAA) has been proposed as a mechanism for efficiently solving optimization problems on a quantum computer. Since adiabatic computation is analog in nature and does not require the design and use of quantum gates, it can be thought of as a simpler and perhaps more profound method for performing quantum computations that might also be easier to implement experimentally. While these features have generated substantial research in QAA, to date there is still a lack of solid evidence that the algorithm can outperform classical optimization algorihms. Here, we discuss several aspects of the quantum adiabatic algorithm: We analyze the efficiency of the algorithm on several ``hard'' (NP) computational problems. Studying the size dependence of the typical minimum energy gap of the Hamiltonians of these problems using quantum Monte Carlo methods, we find that while for most problems the minimum gap decreases exponentially with the size of the problem, indicating that the QAA is not more efficient than existing classical search algorithms, for other problems there is evidence to suggest that the gap may be polynomial near the phase transition. We also discuss applications of the QAA to ``real life'' problems and how they can be implemented on currently available (albeit prototypical) quantum hardware such as ``D-Wave One'', that impose serious restrictions as to which type of problems may be tested. Finally, we discuss different approaches to find improved implementations of the algorithm such as local adiabatic evolution, adaptive methods, local search in Hamiltonian space and others.

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

PubMed

Rosnik, Andreana M; Curutchet, Carles

2015-12-08

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

Quantum Dot Platform for Single-Cell Molecular Profiling

NASA Astrophysics Data System (ADS)

Zrazhevskiy, Pavel S.

In-depth understanding of the nature of cell physiology and ability to diagnose and control the progression of pathological processes heavily rely on untangling the complexity of intracellular molecular mechanisms and pathways. Therefore, comprehensive molecular profiling of individual cells within the context of their natural tissue or cell culture microenvironment is essential. In principle, this goal can be achieved by tagging each molecular target with a unique reporter probe and detecting its localization with high sensitivity at sub-cellular resolution, primarily via microscopy-based imaging. Yet, neither widely used conventional methods nor more advanced nanoparticle-based techniques have been able to address this task up to date. High multiplexing potential of fluorescent probes is heavily restrained by the inability to uniquely match probes with corresponding molecular targets. This issue is especially relevant for quantum dot probes---while simultaneous spectral imaging of up to 10 different probes is possible, only few can be used concurrently for staining with existing methods. To fully utilize multiplexing potential of quantum dots, it is necessary to design a new staining platform featuring unique assignment of each target to a corresponding quantum dot probe. This dissertation presents two complementary versatile approaches towards achieving comprehensive single-cell molecular profiling and describes engineering of quantum dot probes specifically tailored for each staining method. Analysis of expanded molecular profiles is achieved through augmenting parallel multiplexing capacity with performing several staining cycles on the same specimen in sequential manner. In contrast to other methods utilizing quantum dots or other nanoparticles, which often involve sophisticated probe synthesis, the platform technology presented here takes advantage of simple covalent bioconjugation and non-covalent self-assembly mechanisms for straightforward probe preparation and specimen labeling, requiring no advanced technical skills and being directly applicable for a wide range of molecular profiling studies. Utilization of quantum dot platform for single-cell molecular profiling promises to greatly benefit both biomedical research and clinical diagnostics by providing a tool for addressing phenotypic heterogeneity within large cell populations, opening access to studying low-abundance events often masked or completely erased by batch processing, and elucidating biomarker signatures of diseases critical for accurate diagnostics and targeted therapy.

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

NASA Astrophysics Data System (ADS)

Plotnitsky, Arkady

2014-12-01

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

Holographic description of a quantum black hole on a computer

NASA Astrophysics Data System (ADS)

Hanada, Masanori; Hyakutake, Yoshifumi; Ishiki, Goro; Nishimura, Jun

2014-05-01

Black holes have been predicted to radiate particles and eventually evaporate, which has led to the information loss paradox and implies that the fundamental laws of quantum mechanics may be violated. Superstring theory, a consistent theory of quantum gravity, provides a possible solution to the paradox if evaporating black holes can actually be described in terms of standard quantum mechanical systems, as conjectured from the theory. Here, we test this conjecture by calculating the mass of a black hole in the corresponding quantum mechanical system numerically. Our results agree well with the prediction from gravity theory, including the leading quantum gravity correction. Our ability to simulate black holes offers the potential to further explore the yet mysterious nature of quantum gravity through well-established quantum mechanics.

Fundamental Study on Quantum Nanojets

DTIC Science & Technology

2004-08-01

Pergamon Press. Bell , J. S . 1966 On the problem of hidden variables in quantum mechanics. Rev. of Modern Phys., 38, 447. Berndl, K., Daumer, M...fluid dynamics based on two quantum mechanical perspectives; Schrödinger’s wave mechanics and quantum fluid dynamics based on Hamilton-Jacoby...References 8 2). Direct Problems a). Quantum fluid dynamics formalism based on Hamilton-Jacoby equation are adapted for the numerical

The many-body Wigner Monte Carlo method for time-dependent ab-initio quantum simulations

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

Sellier, J.M., E-mail: jeanmichel.sellier@parallel.bas.bg; Dimov, I.

2014-09-15

The aim of ab-initio approaches is the simulation of many-body quantum systems from the first principles of quantum mechanics. These methods are traditionally based on the many-body Schrödinger equation which represents an incredible mathematical challenge. In this paper, we introduce the many-body Wigner Monte Carlo method in the context of distinguishable particles and in the absence of spin-dependent effects. Despite these restrictions, the method has several advantages. First of all, the Wigner formalism is intuitive, as it is based on the concept of a quasi-distribution function. Secondly, the Monte Carlo numerical approach allows scalability on parallel machines that is practicallymore » unachievable by means of other techniques based on finite difference or finite element methods. Finally, this method allows time-dependent ab-initio simulations of strongly correlated quantum systems. In order to validate our many-body Wigner Monte Carlo method, as a case study we simulate a relatively simple system consisting of two particles in several different situations. We first start from two non-interacting free Gaussian wave packets. We, then, proceed with the inclusion of an external potential barrier, and we conclude by simulating two entangled (i.e. correlated) particles. The results show how, in the case of negligible spin-dependent effects, the many-body Wigner Monte Carlo method provides an efficient and reliable tool to study the time-dependent evolution of quantum systems composed of distinguishable particles.« less

Quantum Mechanical Calculations of Cytosine, Thiocytosine and Their Radical Ions

NASA Astrophysics Data System (ADS)

Singh, Rashmi

2010-08-01

The RNA and DNA are polymer that share some interesting similarities, for instance it is well known that cytosine is the one of the common nucleic acid base. The sulfur is characterized as a very reactive element and it has been used, in chemical warfare agents. Since the genetic information is based on the sequence of the nucleic acid bases. The quantum mechanical calculations of the energies, geometries, charges and vibrational characteristics of the cytosine and thiocytosine. and their corresponding radicals were carried out by using DFT method with b3lyp/6-311++g** basis set.

Faithful conversion of propagating quantum information to mechanical motion

NASA Astrophysics Data System (ADS)

Reed, A. P.; Mayer, K. H.; Teufel, J. D.; Burkhart, L. D.; Pfaff, W.; Reagor, M.; Sletten, L.; Ma, X.; Schoelkopf, R. J.; Knill, E.; Lehnert, K. W.

2017-12-01

The motion of micrometre-sized mechanical resonators can now be controlled and measured at the fundamental limits imposed by quantum mechanics. These resonators have been prepared in their motional ground state or in squeezed states, measured with quantum-limited precision, and even entangled with microwave fields. Such advances make it possible to process quantum information using the motion of a macroscopic object. In particular, recent experiments have combined mechanical resonators with superconducting quantum circuits to frequency-convert, store and amplify propagating microwave fields. But these systems have not been used to manipulate states that encode quantum bits (qubits), which are required for quantum communication and modular quantum computation. Here we demonstrate the conversion of propagating qubits encoded as superpositions of zero and one photons to the motion of a micromechanical resonator with a fidelity in excess of the classical bound. This ability is necessary for mechanical resonators to convert quantum information between the microwave and optical domains or to act as storage elements in a modular quantum information processor. Additionally, these results are an important step towards testing speculative notions that quantum theory may not be valid for sufficiently massive systems.

Large-scale semidefinite programming for many-electron quantum mechanics.

PubMed

Mazziotti, David A

2011-02-25

The energy of a many-electron quantum system can be approximated by a constrained optimization of the two-electron reduced density matrix (2-RDM) that is solvable in polynomial time by semidefinite programming (SDP). Here we develop a SDP method for computing strongly correlated 2-RDMs that is 10-20 times faster than previous methods [D. A. Mazziotti, Phys. Rev. Lett. 93, 213001 (2004)]. We illustrate with (i) the dissociation of N(2) and (ii) the metal-to-insulator transition of H(50). For H(50) the SDP problem has 9.4×10(6) variables. This advance also expands the feasibility of large-scale applications in quantum information, control, statistics, and economics. © 2011 American Physical Society

Large-Scale Semidefinite Programming for Many-Electron Quantum Mechanics

NASA Astrophysics Data System (ADS)

Mazziotti, David A.

2011-02-01

The energy of a many-electron quantum system can be approximated by a constrained optimization of the two-electron reduced density matrix (2-RDM) that is solvable in polynomial time by semidefinite programming (SDP). Here we develop a SDP method for computing strongly correlated 2-RDMs that is 10-20 times faster than previous methods [D. A. Mazziotti, Phys. Rev. Lett. 93, 213001 (2004)PRLTAO0031-900710.1103/PhysRevLett.93.213001]. We illustrate with (i) the dissociation of N2 and (ii) the metal-to-insulator transition of H50. For H50 the SDP problem has 9.4×106 variables. This advance also expands the feasibility of large-scale applications in quantum information, control, statistics, and economics.

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.

Beyond the Quantum

NASA Astrophysics Data System (ADS)

Nieuwenhuizen, Theo M.; Mehmani, Bahar; Špička, Václav; Aghdami, Maryam J.; Khrennikov, Andrei Yu

2007-09-01

pt. A. Introductions. The mathematical basis for deterministic quantum mechanics / G.'t Hooft. What did we learn from quantum gravity? / A. Ashtekar. Bose-Einstein condensates and EPR quantum non-locality / F. Laloe. The quantum measurement process: lessons from an exactly solvable model / A.E. Allahverdyan, R. Balian and Th. M. Nieuwenhuizen -- pt. B. Quantum mechanics and quantum information. POVMs: a small but important step beyond standard quantum mechanics / W. M. de Muynck. State reduction by measurements with a null result / G. Nienhuis. Solving open questions in the Bose-Einstein condensation of an ideal gas via a hybrid mixture of laser and statistical physics / M. Kim, A. Svidzinsky and M.O. Scully. Twin-Photon light scattering and causality / G. Puentes, A. Aiello and J. P. Woerdman. Simultaneous measurement of non-commuting observables / G. Aquino and B. Mehmani. Quantum decoherence and gravitational waves / M.T. Jaekel ... [et al.]. Role of various entropies in the black hole information loss problem / Th. M. Nieuwenhuizen and I.V. Volovich. Quantum and super-quantum correlations / G.S. Jaeger -- pt. C. Long distance correlations and bell inequalities. Understanding long-distance quantum correlations / L. Marchildon. Connection of probability models to EPR experiments: probability spaces and Bell's theorem / K. Hess and W. Philipp. Fair sampling vs no-signalling principle in EPR experiments / G. Adenier and A. Yu. Khrennikov -- pt. D. Mathematical foundations. Where the mathematical structure of quantum mechanics comes from / G.M. D'Ariano. Phase space description of quantum mechanics and non-commutative geometry: Wigner-Moyal and Bohm in a wider context / B.J. Hiley. Quantum mechanics as simple algorithm for approximation of classical integrals / A. Yu. Khrennikov. Noncommutative quantum mechanics viewed from Feynman Formalism / J. Lages ... [et al.]. Beyond the quantum in Snyder space / J.F.S. van Huele and M. K. Transtrum -- pt. E. Stochastic electrodynamics. Some quantum experiments from the point of view of Stochastic electrodynamics / V. Spicka ... [et al.]. On the ergodic behaviour of atomic systems under the action of the zero-point radiation field / L. De La Peña and A. M. Cetto. Inertia and the vacuum-view on the emergence of the inertia reaction force / A. Rueda and H. Sunahata -- pt. F. Models for the electron. Rotating Hopf-Kinks: oscillators in the sense of de Broglie / U. Enz. Kerr-Newman particles: symmetries and other properties / H.I. Arcos and J.G. Pereira. Kerr geometry beyond the quantum theory / Th. M. Nieuwenhuizen -- pt. G. Philosophical considerations. Probability in non-collapse interpretations of a quantum mechanics / D. Dieks. The Schrödinger-Park paradox about the concept of "State" in quantum statistical mechanics and quantum information theory is still open: one more reason to go beyond? / G.P. Beretta. The conjecture that local realism is possible / E. Santos -- pt. H. The round table. Round table discussion / A.M. Cetto ... [et al.].

Frequency-domain multiscale quantum mechanics/electromagnetics simulation method

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

Meng, Lingyi; Yin, Zhenyu; Yam, ChiYung, E-mail: yamcy@yangtze.hku.hk, E-mail: ghc@everest.hku.hk

A frequency-domain quantum mechanics and electromagnetics (QM/EM) method is developed. Compared with the time-domain QM/EM method [Meng et al., J. Chem. Theory Comput. 8, 1190–1199 (2012)], the newly developed frequency-domain QM/EM method could effectively capture the dynamic properties of electronic devices over a broader range of operating frequencies. The system is divided into QM and EM regions and solved in a self-consistent manner via updating the boundary conditions at the QM and EM interface. The calculated potential distributions and current densities at the interface are taken as the boundary conditions for the QM and EM calculations, respectively, which facilitate themore » information exchange between the QM and EM calculations and ensure that the potential, charge, and current distributions are continuous across the QM/EM interface. Via Fourier transformation, the dynamic admittance calculated from the time-domain and frequency-domain QM/EM methods is compared for a carbon nanotube based molecular device.« less

The current matrix elements from HAL QCD method

NASA Astrophysics Data System (ADS)

Watanabe, Kai; Ishii, Noriyoshi

2018-03-01

HAL QCD method is a method to construct a potential (HAL QCD potential) that reproduces the NN scattering phase shift faithful to the QCD. The HAL QCD potential is obtained from QCD by eliminating the degrees of freedom of quarks and gluons and leaving only two particular hadrons. Therefor, in the effective quantum mechanics of two nucleons defined by HAL QCD potential, the conserved current consists not only of the nucleon current but also an extra current originating from the potential (two-body current). Though the form of the two-body current is closely related to the potential, it is not straight forward to extract the former from the latter. In this work, we derive the the current matrix element formula in the quantum mechanics defined by the HAL QCD potential. As a first step, we focus on the non-relativistic case. To give an explicit example, we consider a second quantized non-relativistic two-channel coupling model which we refer to as the original model. From the original model, the HAL QCD potential for the open channel is constructed by eliminating the closed channel in the elastic two-particle scattering region. The current matrix element formula is derived by demanding the effective quantum mechanics defined by the HAL QCD potential to respond to the external field in the same way as the original two-channel coupling model.

Insights into teaching quantum mechanics in secondary and lower undergraduate education

NASA Astrophysics Data System (ADS)

Krijtenburg-Lewerissa, K.; Pol, H. J.; Brinkman, A.; van Joolingen, W. R.

2017-06-01

This study presents a review of the current state of research on teaching quantum mechanics in secondary and lower undergraduate education. A conceptual approach to quantum mechanics is being implemented in more and more introductory physics courses around the world. Because of the differences between the conceptual nature of quantum mechanics and classical physics, research on misconceptions, testing, and teaching strategies for introductory quantum mechanics is needed. For this review, 74 articles were selected and analyzed for the misconceptions, research tools, teaching strategies, and multimedia applications investigated. Outcomes were categorized according to their contribution to the various subtopics of quantum mechanics. Analysis shows that students have difficulty relating quantum physics to physical reality. It also shows that the teaching of complex quantum behavior, such as time dependence, superposition, and the measurement problem, has barely been investigated for the secondary and lower undergraduate level. At the secondary school level, this article shows a need to investigate student difficulties concerning wave functions and potential wells. Investigation of research tools shows the necessity for the development of assessment tools for secondary and lower undergraduate education, which cover all major topics and are suitable for statistical analysis. Furthermore, this article shows the existence of very diverse ideas concerning teaching strategies for quantum mechanics and a lack of research into which strategies promote understanding. This article underlines the need for more empirical research into student difficulties, teaching strategies, activities, and research tools intended for a conceptual approach for quantum mechanics.

Quantum calculations of the carrier mobility: Methodology, Matthiessen's rule, and comparison with semi-classical approaches

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

Niquet, Yann-Michel, E-mail: yniquet@cea.fr; Nguyen, Viet-Hung; Duchemin, Ivan

2014-02-07

We discuss carrier mobilities in the quantum Non-Equilibrium Green's Functions (NEGF) framework. We introduce a method for the extraction of the mobility that is free from contact resistance contamination and with minimal needs for ensemble averages. We focus on silicon thin films as an illustration, although the method can be applied to various materials such as semiconductor nanowires or carbon nanostructures. We then introduce a new paradigm for the definition of the partial mobility μ{sub M} associated with a given elastic scattering mechanism “M,” taking phonons (PH) as a reference (μ{sub M}{sup −1}=μ{sub PH+M}{sup −1}−μ{sub PH}{sup −1}). We argue thatmore » this definition makes better sense in a quantum transport framework as it is free from long range interference effects that can appear in purely ballistic calculations. As a matter of fact, these mobilities satisfy Matthiessen's rule for three mechanisms [e.g., surface roughness (SR), remote Coulomb scattering (RCS) and phonons] much better than the usual, single mechanism calculations. We also discuss the problems raised by the long range spatial correlations in the RCS disorder. Finally, we compare semi-classical Kubo-Greenwood (KG) and quantum NEGF calculations. We show that KG and NEGF are in reasonable agreement for phonon and RCS, yet not for SR. We discuss the reasons for these discrepancies.« less

Detection of geometric phases in superconducting nanocircuits

PubMed

Falci; Fazio; Palma; Siewert; Vedral

2000-09-21

When a quantum-mechanical system undergoes an adiabatic cyclic evolution, it acquires a geometrical phase factor' in addition to the dynamical one; this effect has been demonstrated in a variety of microscopic systems. Advances in nanotechnology should enable the laws of quantum dynamics to be tested at the macroscopic level, by providing controllable artificial two-level systems (for example, in quantum dots and superconducting devices). Here we propose an experimental method to detect geometric phases in a superconducting device. The setup is a Josephson junction nanocircuit consisting of a superconducting electron box. We discuss how interferometry based on geometrical phases may be realized, and show how the effect may be applied to the design of gates for quantum computation.

A Framework for Understanding the Patterns of Student Difficulties in Quantum Mechanics

NASA Astrophysics Data System (ADS)

Singh, Chandralekha

2015-04-01

Compared with introductory physics, relatively little is known about the development of expertise in advanced physics courses, especially in the case of quantum mechanics. We describe a theoretical framework for understanding the patterns of student reasoning difficulties and how students develop expertise in quantum mechanics. The framework posits that the challenges many students face in developing expertise in quantum mechanics are analogous to the challenges introductory students face in developing expertise in introductory classical mechanics. This framework incorporates the effects of diversity in students' prior preparation, goals and motivation for taking upper-level physics courses in general as well as the ``paradigm shift'' from classical mechanics to quantum mechanics. The framework is based on empirical investigations demonstrating that the patterns of reasoning, problem-solving, and self-monitoring difficulties in quantum mechanics bear a striking resemblance to those found in introductory classical mechanics. Examples from research in quantum mechanics and introductory classical mechanics will be discussed to illustrate how the patterns of difficulties are analogous as students learn to unpack the respective principles and grasp the formalism in each knowledge domain during the development of expertise. Embracing such a theoretical framework and contemplating the parallels between the difficulties in these two knowledge domains can enable researchers to leverage the extensive literature for introductory physics education research to guide the design of teaching and learning tools for helping students develop expertise in quantum mechanics. Support from the National Science Foundation is gratefully acknowledged.

Møller-Plesset perturbation theory gradient in the generalized hybrid orbital quantum mechanical and molecular mechanical method

NASA Astrophysics Data System (ADS)

Jung, Jaewoon; Sugita, Yuji; Ten-no, S.

2010-02-01

An analytic gradient expression is formulated and implemented for the second-order Møller-Plesset perturbation theory (MP2) based on the generalized hybrid orbital QM/MM method. The method enables us to obtain an accurate geometry at a reasonable computational cost. The performance of the method is assessed for various isomers of alanine dipepetide. We also compare the optimized structures of fumaramide-derived [2]rotaxane and cAMP-dependent protein kinase with experiment.

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics.

PubMed

Crespo-Otero, Rachel; Barbatti, Mario

2018-05-16

Nonadiabatic mixed quantum-classical (NA-MQC) dynamics methods form a class of computational theoretical approaches in quantum chemistry tailored to investigate the time evolution of nonadiabatic phenomena in molecules and supramolecular assemblies. NA-MQC is characterized by a partition of the molecular system into two subsystems: one to be treated quantum mechanically (usually but not restricted to electrons) and another to be dealt with classically (nuclei). The two subsystems are connected through nonadiabatic couplings terms to enforce self-consistency. A local approximation underlies the classical subsystem, implying that direct dynamics can be simulated, without needing precomputed potential energy surfaces. The NA-MQC split allows reducing computational costs, enabling the treatment of realistic molecular systems in diverse fields. Starting from the three most well-established methods-mean-field Ehrenfest, trajectory surface hopping, and multiple spawning-this review focuses on the NA-MQC dynamics methods and programs developed in the last 10 years. It stresses the relations between approaches and their domains of application. The electronic structure methods most commonly used together with NA-MQC dynamics are reviewed as well. The accuracy and precision of NA-MQC simulations are critically discussed, and general guidelines to choose an adequate method for each application are delivered.

Numerical simulations in stochastic mechanics

NASA Astrophysics Data System (ADS)

McClendon, Marvin; Rabitz, Herschel

1988-05-01

The stochastic differential equation of Nelson's stochastic mechanics is integrated numerically for several simple quantum systems. The calculations are performed with use of Helfand and Greenside's method and pseudorandom numbers. The resulting trajectories are analyzed both individually and collectively to yield insight into momentum, uncertainty principles, interference, tunneling, quantum chaos, and common models of diatomic molecules from the stochastic quantization point of view. In addition to confirming Shucker's momentum theorem, these simulations illustrate, within the context of stochastic mechanics, the position-momentum and time-energy uncertainty relations, the two-slit diffraction pattern, exponential decay of an unstable system, and the greater degree of anticorrelation in a valence-bond model as compared with a molecular-orbital model of H2. The attempt to find exponential divergence of initially nearby trajectories, potentially useful as a criterion for quantum chaos, in a periodically forced oscillator is inconclusive. A way of computing excited energies from the ground-state motion is presented. In all of these studies the use of particle trajectories allows a more insightful interpretation of physical phenomena than is possible within traditional wave mechanics.

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.

Quantum Interactive Learning Tutorial on the Double-Slit Experiment to Improve Student Understanding of Quantum Mechanics

ERIC Educational Resources Information Center

Sayer, Ryan; Maries, Alexandru; Singh, Chandralekha

2017-01-01

Learning quantum mechanics is challenging, even for upper-level undergraduate and graduate students. Research-validated interactive tutorials that build on students' prior knowledge can be useful tools to enhance student learning. We have been investigating student difficulties with quantum mechanics pertaining to the double-slit experiment in…

Theoretical determination of chemical rate constants using novel time-dependent methods

NASA Technical Reports Server (NTRS)

Dateo, Christopher E.

1994-01-01

The work completed within the grant period 10/1/91 through 12/31/93 falls primarily in the area of reaction dynamics using both quantum and classical mechanical methodologies. Essentially four projects have been completed and have been or are in preparation of being published. The majority of time was spent in the determination of reaction rate coefficients in the area of hydrocarbon fuel combustion reactions which are relevant to NASA's High Speed Research Program (HSRP). These reaction coefficients are important in the design of novel jet engines with low NOx emissions, which through a series of catalytic reactions contribute to the deterioration of the earth's ozone layer. A second area of research studied concerned the control of chemical reactivity using ultrashort (femtosecond) laser pulses. Recent advances in pulsed-laser technologies have opened up a vast new field to be investigated both experimentally and theoretically. The photodissociation of molecules adsorbed on surfaces using novel time-independent quantum mechanical methods was a third project. And finally, using state-of-the-art, high level ab initio electronic structure methods in conjunction with accurate quantum dynamical methods, the rovibrational energy levels of a triatomic molecule with two nonhydrogen atoms (HCN) were calculated to unprecedented levels of agreement between theory and experiment.

Quantum Social Science

NASA Astrophysics Data System (ADS)

Haven, Emmanuel; Khrennikov, Andrei

2013-01-01

Preface; Part I. Physics Concepts in Social Science? A Discussion: 1. Classical, statistical and quantum mechanics: all in one; 2. Econophysics: statistical physics and social science; 3. Quantum social science: a non-mathematical motivation; Part II. Mathematics and Physics Preliminaries: 4. Vector calculus and other mathematical preliminaries; 5. Basic elements of quantum mechanics; 6. Basic elements of Bohmian mechanics; Part III. Quantum Probabilistic Effects in Psychology: Basic Questions and Answers: 7. A brief overview; 8. Interference effects in psychology - an introduction; 9. A quantum-like model of decision making; Part IV. Other Quantum Probabilistic Effects in Economics, Finance and Brain Sciences: 10. Financial/economic theory in crisis; 11. Bohmian mechanics in finance and economics; 12. The Bohm-Vigier Model and path simulation; 13. Other applications to economic/financial theory; 14. The neurophysiological sources of quantum-like processing in the brain; Conclusion; Glossary; Index.

Holographic description of a quantum black hole on a computer.

PubMed

Hanada, Masanori; Hyakutake, Yoshifumi; Ishiki, Goro; Nishimura, Jun

2014-05-23

Black holes have been predicted to radiate particles and eventually evaporate, which has led to the information loss paradox and implies that the fundamental laws of quantum mechanics may be violated. Superstring theory, a consistent theory of quantum gravity, provides a possible solution to the paradox if evaporating black holes can actually be described in terms of standard quantum mechanical systems, as conjectured from the theory. Here, we test this conjecture by calculating the mass of a black hole in the corresponding quantum mechanical system numerically. Our results agree well with the prediction from gravity theory, including the leading quantum gravity correction. Our ability to simulate black holes offers the potential to further explore the yet mysterious nature of quantum gravity through well-established quantum mechanics. Copyright © 2014, American Association for the Advancement of Science.

Lorentz quantum mechanics

NASA Astrophysics Data System (ADS)

Zhang, Qi; Wu, Biao

2018-01-01

We present a theoretical framework for the dynamics of bosonic Bogoliubov quasiparticles. We call it Lorentz quantum mechanics because the dynamics is a continuous complex Lorentz transformation in complex Minkowski space. In contrast, in usual quantum mechanics, the dynamics is the unitary transformation in Hilbert space. In our Lorentz quantum mechanics, three types of state exist: space-like, light-like and time-like. Fundamental aspects are explored in parallel to the usual quantum mechanics, such as a matrix form of a Lorentz transformation, and the construction of Pauli-like matrices for spinors. We also investigate the adiabatic evolution in these mechanics, as well as the associated Berry curvature and Chern number. Three typical physical systems, where bosonic Bogoliubov quasi-particles and their Lorentz quantum dynamics can arise, are presented. They are a one-dimensional fermion gas, Bose-Einstein condensate (or superfluid), and one-dimensional antiferromagnet.

Multi-fidelity machine learning models for accurate bandgap predictions of solids

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

Pilania, Ghanshyam; Gubernatis, James E.; Lookman, Turab

Here, we present a multi-fidelity co-kriging statistical learning framework that combines variable-fidelity quantum mechanical calculations of bandgaps to generate a machine-learned model that enables low-cost accurate predictions of the bandgaps at the highest fidelity level. Additionally, the adopted Gaussian process regression formulation allows us to predict the underlying uncertainties as a measure of our confidence in the predictions. In using a set of 600 elpasolite compounds as an example dataset and using semi-local and hybrid exchange correlation functionals within density functional theory as two levels of fidelities, we demonstrate the excellent learning performance of the method against actual high fidelitymore » quantum mechanical calculations of the bandgaps. The presented statistical learning method is not restricted to bandgaps or electronic structure methods and extends the utility of high throughput property predictions in a significant way.« less

Multi-fidelity machine learning models for accurate bandgap predictions of solids

DOE PAGES

Pilania, Ghanshyam; Gubernatis, James E.; Lookman, Turab

2016-12-28

Here, we present a multi-fidelity co-kriging statistical learning framework that combines variable-fidelity quantum mechanical calculations of bandgaps to generate a machine-learned model that enables low-cost accurate predictions of the bandgaps at the highest fidelity level. Additionally, the adopted Gaussian process regression formulation allows us to predict the underlying uncertainties as a measure of our confidence in the predictions. In using a set of 600 elpasolite compounds as an example dataset and using semi-local and hybrid exchange correlation functionals within density functional theory as two levels of fidelities, we demonstrate the excellent learning performance of the method against actual high fidelitymore » quantum mechanical calculations of the bandgaps. The presented statistical learning method is not restricted to bandgaps or electronic structure methods and extends the utility of high throughput property predictions in a significant way.« less

Quantum computers: Definition and implementations

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

Perez-Delgado, Carlos A.; Kok, Pieter

The DiVincenzo criteria for implementing a quantum computer have been seminal in focusing both experimental and theoretical research in quantum-information processing. These criteria were formulated specifically for the circuit model of quantum computing. However, several new models for quantum computing (paradigms) have been proposed that do not seem to fit the criteria well. Therefore, the question is what are the general criteria for implementing quantum computers. To this end, a formal operational definition of a quantum computer is introduced. It is then shown that, according to this definition, a device is a quantum computer if it obeys the following criteria:more » Any quantum computer must consist of a quantum memory, with an additional structure that (1) facilitates a controlled quantum evolution of the quantum memory; (2) includes a method for information theoretic cooling of the memory; and (3) provides a readout mechanism for subsets of the quantum memory. The criteria are met when the device is scalable and operates fault tolerantly. We discuss various existing quantum computing paradigms and how they fit within this framework. Finally, we present a decision tree for selecting an avenue toward building a quantum computer. This is intended to help experimentalists determine the most natural paradigm given a particular physical implementation.« less

Theoretical analysis of geometry and NMR isotope shift in hydrogen-bonding center of photoactive yellow protein by combination of multicomponent quantum mechanics and ONIOM scheme

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

Kanematsu, Yusuke; Tachikawa, Masanori

2014-11-14

Multicomponent quantum mechanical (MC-QM) calculation has been extended with ONIOM (our own N-layered integrated molecular orbital + molecular mechanics) scheme [ONIOM(MC-QM:MM)] to take account of both the nuclear quantum effect and the surrounding environment effect. The authors have demonstrated the first implementation and application of ONIOM(MC-QM:MM) method for the analysis of the geometry and the isotope shift in hydrogen-bonding center of photoactive yellow protein. ONIOM(MC-QM:MM) calculation for a model with deprotonated Arg52 reproduced the elongation of O–H bond of Glu46 observed by neutron diffraction crystallography. Among the unique isotope shifts in different conditions, the model with protonated Arg52 with solventmore » effect reasonably provided the best agreement with the corresponding experimental values from liquid NMR measurement. Our results implied the availability of ONIOM(MC-QM:MM) to distinguish the local environment around hydrogen bonds in a biomolecule.« less

Quantum Field Theory in (0 + 1) Dimensions

ERIC Educational Resources Information Center

Boozer, A. D.

2007-01-01

We show that many of the key ideas of quantum field theory can be illustrated simply and straightforwardly by using toy models in (0 + 1) dimensions. Because quantum field theory in (0 + 1) dimensions is equivalent to quantum mechanics, these models allow us to use techniques from quantum mechanics to gain insight into quantum field theory. In…

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.

A Systematic Approach for Computing Zero-Point Energy, Quantum Partition Function, and Tunneling Effect Based on Kleinert's Variational Perturbation Theory.

PubMed

Wong, Kin-Yiu; Gao, Jiali

2008-09-09

In this paper, we describe an automated integration-free path-integral (AIF-PI) method, based on Kleinert's variational perturbation (KP) theory, to treat internuclear quantum-statistical effects in molecular systems. We have developed an analytical method to obtain the centroid potential as a function of the variational parameter in the KP theory, which avoids numerical difficulties in path-integral Monte Carlo or molecular dynamics simulations, especially at the limit of zero-temperature. Consequently, the variational calculations using the KP theory can be efficiently carried out beyond the first order, i.e., the Giachetti-Tognetti-Feynman-Kleinert variational approach, for realistic chemical applications. By making use of the approximation of independent instantaneous normal modes (INM), the AIF-PI method can readily be applied to many-body systems. Previously, we have shown that in the INM approximation, the AIF-PI method is accurate for computing the quantum partition function of a water molecule (3 degrees of freedom) and the quantum correction factor for the collinear H(3) reaction rate (2 degrees of freedom). In this work, the accuracy and properties of the KP theory are further investigated by using the first three order perturbations on an asymmetric double-well potential, the bond vibrations of H(2), HF, and HCl represented by the Morse potential, and a proton-transfer barrier modeled by the Eckart potential. The zero-point energy, quantum partition function, and tunneling factor for these systems have been determined and are found to be in excellent agreement with the exact quantum results. Using our new analytical results at the zero-temperature limit, we show that the minimum value of the computed centroid potential in the KP theory is in excellent agreement with the ground state energy (zero-point energy) and the position of the centroid potential minimum is the expectation value of particle position in wave mechanics. The fast convergent property of the KP theory is further examined in comparison with results from the traditional Rayleigh-Ritz variational approach and Rayleigh-Schrödinger perturbation theory in wave mechanics. The present method can be used for thermodynamic and quantum dynamic calculations, including to systematically determine the exact value of zero-point energy and to study kinetic isotope effects for chemical reactions in solution and in enzymes.

Quantum transport in the FMO photosynthetic light-harvesting complex.

PubMed

Karafyllidis, Ioannis G

2017-06-01

The very high light-harvesting efficiency of natural photosynthetic systems in conjunction with recent experiments, which showed quantum-coherent energy transfer in photosynthetic complexes, raised questions regarding the presence of non-trivial quantum effects in photosynthesis. Grover quantum search, quantum walks, and entanglement have been investigated as possible effects that lead to this efficiency. Here we explain the near-unit photosynthetic efficiency without invoking non-trivial quantum effects. Instead, we use non-equilibrium Green's functions, a mesoscopic method used to study transport in nano-conductors to compute the transmission function of the Fenna-Matthews-Olson (FMO) complex using an experimentally derived exciton Hamiltonian. The chlorosome antenna and the reaction center play the role of input and output contacts, connected to the FMO complex. We show that there are two channels for which the transmission is almost unity. Our analysis also revealed a dephasing-driven regulation mechanism that maintains the efficiency in the presence of varying dephasing potentials.

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

Reliable quantum certification of photonic state preparations

PubMed Central

Aolita, Leandro; Gogolin, Christian; Kliesch, Martin; Eisert, Jens

2015-01-01

Quantum technologies promise a variety of exciting applications. Even though impressive progress has been achieved recently, a major bottleneck currently is the lack of practical certification techniques. The challenge consists of ensuring that classically intractable quantum devices perform as expected. Here we present an experimentally friendly and reliable certification tool for photonic quantum technologies: an efficient certification test for experimental preparations of multimode pure Gaussian states, pure non-Gaussian states generated by linear-optical circuits with Fock-basis states of constant boson number as inputs, and pure states generated from the latter class by post-selecting with Fock-basis measurements on ancillary modes. Only classical computing capabilities and homodyne or hetorodyne detection are required. Minimal assumptions are made on the noise or experimental capabilities of the preparation. The method constitutes a step forward in many-body quantum certification, which is ultimately about testing quantum mechanics at large scales. PMID:26577800

Experimental statistical signature of many-body quantum interference

NASA Astrophysics Data System (ADS)

Giordani, Taira; Flamini, Fulvio; Pompili, Matteo; Viggianiello, Niko; Spagnolo, Nicolò; Crespi, Andrea; Osellame, Roberto; Wiebe, Nathan; Walschaers, Mattia; Buchleitner, Andreas; Sciarrino, Fabio

2018-03-01

Multi-particle interference is an essential ingredient for fundamental quantum mechanics phenomena and for quantum information processing to provide a computational advantage, as recently emphasized by boson sampling experiments. Hence, developing a reliable and efficient technique to witness its presence is pivotal in achieving the practical implementation of quantum technologies. Here, we experimentally identify genuine many-body quantum interference via a recent efficient protocol, which exploits statistical signatures at the output of a multimode quantum device. We successfully apply the test to validate three-photon experiments in an integrated photonic circuit, providing an extensive analysis on the resources required to perform it. Moreover, drawing upon established techniques of machine learning, we show how such tools help to identify the—a priori unknown—optimal features to witness these signatures. Our results provide evidence on the efficacy and feasibility of the method, paving the way for its adoption in large-scale implementations.

Plasmon-resonance-enhanced visible-light photocatalytic activity of Ag quantum dots/TiO2 microspheres for methyl orange degradation

NASA Astrophysics Data System (ADS)

Yu, Xin; Shang, Liwei; Wang, Dongjun; An, Li; Li, Zhonghua; Liu, Jiawen; Shen, Jun

2018-06-01

We successfully prepared Ag quantum dots modified TiO2 microspheres by facile solvothermal and calcination method. The as-prepared Ag quantum dots/TiO2 microspheres were characterized by scanning electron microscope, transmission electron microscope, X-ray diffraction, X-ray photoelectron spectroscopy and UV-vis diffuse reflectance spectroscopy. The Ag quantum dots/TiO2 photocatalyst showed excellent visible light absorption and efficient photocatalytic activity for methyl orange degradation. And the sample with the molar ratio of 0.05 (Ag to Ti) showed the best visible light photocatalytic activity for methyl orange degradation, mainly because of the surface plasmon resonance (SPR) effects of Ag quantum dots to generate electron and hole pairs for enhanced visible light photocatalysis. Finally, possible visible light photocatalytic mechanism of Ag quantum dots/TiO2 microspheres for methyl orange degradation was proposed in detail.

Quantum Mechanics/Molecular Mechanics Modeling of Drug Metabolism: Mexiletine N-Hydroxylation by Cytochrome P450 1A2.

PubMed

Lonsdale, Richard; Fort, Rachel M; Rydberg, Patrik; Harvey, Jeremy N; Mulholland, Adrian J

2016-06-20

The mechanism of cytochrome P450(CYP)-catalyzed hydroxylation of primary amines is currently unclear and is relevant to drug metabolism; previous small model calculations have suggested two possible mechanisms: direct N-oxidation and H-abstraction/rebound. We have modeled the N-hydroxylation of (R)-mexiletine in CYP1A2 with hybrid quantum mechanics/molecular mechanics (QM/MM) methods, providing a more detailed and realistic model. Multiple reaction barriers have been calculated at the QM(B3LYP-D)/MM(CHARMM27) level for the direct N-oxidation and H-abstraction/rebound mechanisms. Our calculated barriers indicate that the direct N-oxidation mechanism is preferred and proceeds via the doublet spin state of Compound I. Molecular dynamics simulations indicate that the presence of an ordered water molecule in the active site assists in the binding of mexiletine in the active site, but this is not a prerequisite for reaction via either mechanism. Several active site residues play a role in the binding of mexiletine in the active site, including Thr124 and Phe226. This work reveals key details of the N-hydroxylation of mexiletine and further demonstrates that mechanistic studies using QM/MM methods are useful for understanding drug metabolism.

Quantum Locality?

NASA Astrophysics Data System (ADS)

Stapp, Henry P.

2012-05-01

Robert Griffiths has recently addressed, within the framework of a `consistent quantum theory' that he has developed, the issue of whether, as is often claimed, quantum mechanics entails a need for faster-than-light transfers of information over long distances. He argues that the putative proofs of this property that involve hidden variables include in their premises some essentially classical-physics-type assumptions that are not entailed by the precepts of quantum mechanics. Thus whatever is proved is not a feature of quantum mechanics, but is a property of a theory that tries to combine quantum theory with quasi-classical features that go beyond what is entailed by quantum theory itself. One cannot logically prove properties of a system by establishing, instead, properties of a system modified by adding properties alien to the original system. Hence Griffiths' rejection of hidden-variable-based proofs is logically warranted. Griffiths mentions the existence of a certain alternative proof that does not involve hidden variables, and that uses only macroscopically described observable properties. He notes that he had examined in his book proofs of this general kind, and concluded that they provide no evidence for nonlocal influences. But he did not examine the particular proof that he cites. An examination of that particular proof by the method specified by his `consistent quantum theory' shows that the cited proof is valid within that restrictive version of quantum theory. An added section responds to Griffiths' reply, which cites general possibilities of ambiguities that might make what is to be proved ill-defined, and hence render the pertinent `consistent framework' ill defined. But the vagaries that he cites do not upset the proof in question, which, both by its physical formulation and by explicit identification, specify the framework to be used. Griffiths confirms the validity of the proof insofar as that pertinent framework is used. The section also shows, in response to Griffiths' challenge, why a putative proof of locality that he has described is flawed.

Relativity, Symmetry, and the Structure of Quantum Theory, Volume 2; Point form relativistic quantum mechanics

NASA Astrophysics Data System (ADS)

Klink, William H.; Schweiger, Wolfgang

2018-03-01

This book covers relativistic quantum theory from the point of view of a particle theory, based on the irreducible representations of the Poincaré group, the group that expresses the symmetry of Einstein relativity. There are several ways of formulating such a theory; this book develops what is called relativistic point form quantum mechanics, which, unlike quantum field theory, deals with a fixed number of particles in a relativistically invariant way. A chapter is devoted to applications of point form quantum mechanics to nuclear physics.

The quantum limit for gravitational-wave detectors and methods of circumventing it

NASA Technical Reports Server (NTRS)

Thorne, K. S.; Caves, C. M.; Sandberg, V. D.; Zimmermann, M.; Drever, R. W. P.

1979-01-01

The Heisenberg uncertainty principle prevents the monitoring of the complex amplitude of a mechanical oscillator more accurately than a certain limit value. This 'quantum limit' is a serious obstacle to the achievement of a 10 to the -21st gravitational-wave detection sensitivity. This paper examines the principles of the back-action evasion technique and finds that this technique may be able to overcome the problem of the quantum limit. Back-action evasion does not solve, however, other problems of detection, such as weak coupling, large amplifier noise, and large Nyquist noise.

Optical levitation of a mirror for reaching the standard quantum limit.

PubMed

Michimura, Yuta; Kuwahara, Yuya; Ushiba, Takafumi; Matsumoto, Nobuyuki; Ando, Masaki

2017-06-12

We propose a new method to optically levitate a macroscopic mirror with two vertical Fabry-Pérot cavities linearly aligned. This configuration gives the simplest possible optical levitation in which the number of laser beams used is the minimum of two. We demonstrate that reaching the standard quantum limit (SQL) of a displacement measurement with our system is feasible with current technology. The cavity geometry and the levitated mirror parameters are designed to ensure that the Brownian vibration of the mirror surface is smaller than the SQL. Our scheme provides a promising tool for testing macroscopic quantum mechanics.

Optical levitation of a mirror for reaching the standard quantum limit

NASA Astrophysics Data System (ADS)

Michimura, Yuta; Kuwahara, Yuya; Ushiba, Takafumi; Matsumoto, Nobuyuki; Ando, Masaki

2017-06-01

We propose a new method to optically levitate a macroscopic mirror with two vertical Fabry-P{\\'e}rot cavities linearly aligned. This configuration gives the simplest possible optical levitation in which the number of laser beams used is the minimum of two. We demonstrate that reaching the standard quantum limit (SQL) of a displacement measurement with our system is feasible with current technology. The cavity geometry and the levitated mirror parameters are designed to ensure that the Brownian vibration of the mirror surface is smaller than the SQL. Our scheme provides a promising tool for testing macroscopic quantum mechanics.

Nano-Transistor Modeling: Two Dimensional Green's Function Method

NASA Technical Reports Server (NTRS)

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

2001-01-01

Two quantum mechanical effects that impact the operation of nanoscale transistors are inversion layer energy quantization and ballistic transport. While the qualitative effects of these features are reasonably understood, a comprehensive study of device physics in two dimensions is lacking. Our work addresses this shortcoming and provides: (a) a framework to quantitatively explore device physics issues such as the source-drain and gate leakage currents, DIBL (Drain Induced Barrier Lowering), and threshold voltage shift due to quantization, and b) a means of benchmarking quantum corrections to semiclassical models (such as density-gradient and quantum-corrected MEDICI).

Anharmonic quantum mechanical systems do not feature phase space trajectories

NASA Astrophysics Data System (ADS)

Oliva, Maxime; Kakofengitis, Dimitris; Steuernagel, Ole

2018-07-01

Phase space dynamics in classical mechanics is described by transport along trajectories. Anharmonic quantum mechanical systems do not allow for a trajectory-based description of their phase space dynamics. This invalidates some approaches to quantum phase space studies. We first demonstrate the absence of trajectories in general terms. We then give an explicit proof for all quantum phase space distributions with negative values: we show that the generation of coherences in anharmonic quantum mechanical systems is responsible for the occurrence of singularities in their phase space velocity fields, and vice versa. This explains numerical problems repeatedly reported in the literature, and provides deeper insight into the nature of quantum phase space dynamics.

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.

Do we really understand quantum mechanics? Strange correlations, paradoxes, and theorems

NASA Astrophysics Data System (ADS)

Laloë, F.

2001-06-01

This article presents a general discussion of several aspects of our present understanding of quantum mechanics. The emphasis is put on the very special correlations that this theory makes possible: They are forbidden by very general arguments based on realism and local causality. In fact, these correlations are completely impossible in any circumstance, except for very special situations designed by physicists especially to observe these purely quantum effects. Another general point that is emphasized is the necessity for the theory to predict the emergence of a single result in a single realization of an experiment. For this purpose, orthodox quantum mechanics introduces a special postulate: the reduction of the state vector, which comes in addition to the Schrödinger evolution postulate. Nevertheless, the presence in parallel of two evolution processes of the same object (the state vector) may be a potential source for conflicts; various attitudes that are possible to avoid this problem are discussed in this text. After a brief historical introduction, recalling how the very special status of the state vector has emerged in quantum mechanics, various conceptual difficulties are introduced and discussed. The Einstein-Podolsky-Rosen (EPR) theorem is presented with the help of a botanical parable, in a way that emphasizes how deeply the EPR reasoning is rooted into what is often called "scientific method." In another section the Greenberger-Horne-Zeilinger argument, the Hardy impossibilities, as well as the Bell-Kochen-Specker theorem are introduced in simple terms. The final two sections attempt to give a summary of the present situation: One section discusses nonlocality and entanglement as we see it presently, with brief mention of recent experiments; the last section contains a (nonexhaustive) list of various attitudes that are found among physicists, and that are helpful to alleviate the conceptual difficulties of quantum mechanics.

Effective equations for the quantum pendulum from momentous quantum mechanics

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

Hernandez, Hector H.; Chacon-Acosta, Guillermo; Departamento de Matematicas Aplicadas y Sistemas, Universidad Autonoma Metropolitana-Cuajimalpa, Artificios 40, Mexico D. F. 01120

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

Framework for understanding the patterns of student difficulties in quantum mechanics

NASA Astrophysics Data System (ADS)

Marshman, Emily; Singh, Chandralekha

2015-12-01

[This paper is part of the Focused Collection on Upper Division Physics Courses.] Compared with introductory physics, relatively little is known about the development of expertise in advanced physics courses, especially in the case of quantum mechanics. Here, we describe a framework for understanding the patterns of student reasoning difficulties and how students develop expertise in quantum mechanics. The framework posits that the challenges many students face in developing expertise in quantum mechanics are analogous to the challenges introductory students face in developing expertise in introductory classical mechanics. This framework incorporates both the effects of diversity in upper-level students' prior preparation, goals, and motivation in general (i.e., the facts that even in upper-level courses, students may be inadequately prepared, have unclear goals, and have insufficient motivation to excel) as well as the "paradigm shift" from classical mechanics to quantum mechanics. The framework is based on empirical investigations demonstrating that the patterns of reasoning, problem-solving, and self-monitoring difficulties in quantum mechanics bear a striking resemblance to those found in introductory classical mechanics. Examples from research in quantum mechanics and introductory classical mechanics are discussed to illustrate how the patterns of difficulties are analogous as students learn to unpack the respective principles and grasp the formalism in each knowledge domain during the development of expertise. Embracing such a framework and contemplating the parallels between the difficulties in these two knowledge domains can enable researchers to leverage the extensive literature for introductory physics education research to guide the design of teaching and learning tools for helping students develop expertise in quantum mechanics.

Bell's theorem and quantum mechanics

NASA Astrophysics Data System (ADS)

Rosen, Nathan

1994-02-01

Bell showed that assuming locality leads to a disagreement with quantum mechanics. Here the nature of the nonlocality that follows from quantum mechanics is investigated. Note by the Editor—Readers will recognize Professor Rosen, author of this paper, as one of the co-authors of the famous EPR paper, Albert Einstein, Boris Podolsky, and Nathan Rosen, ``Can Quantum-Mechanical Description of Physical Reality be considered Complete?'', Phys. Rev. 47, 770-780 (1935). Robert H. Romer, Editor

Quantum-Mechanics Methodologies in Drug Discovery: Applications of Docking and Scoring in Lead Optimization.

PubMed

Crespo, Alejandro; Rodriguez-Granillo, Agustina; Lim, Victoria T

2017-01-01

The development and application of quantum mechanics (QM) methodologies in computer- aided drug design have flourished in the last 10 years. Despite the natural advantage of QM methods to predict binding affinities with a higher level of theory than those methods based on molecular mechanics (MM), there are only a few examples where diverse sets of protein-ligand targets have been evaluated simultaneously. In this work, we review recent advances in QM docking and scoring for those cases in which a systematic analysis has been performed. In addition, we introduce and validate a simplified QM/MM expression to compute protein-ligand binding energies. Overall, QMbased scoring functions are generally better to predict ligand affinities than those based on classical mechanics. However, the agreement between experimental activities and calculated binding energies is highly dependent on the specific chemical series considered. The advantage of more accurate QM methods is evident in cases where charge transfer and polarization effects are important, for example when metals are involved in the binding process or when dispersion forces play a significant role as in the case of hydrophobic or stacking interactions. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins

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

Chandrasekaran, Suryanarayanan; Aghtar, Mortaza; Valleau, Stéphanie

2015-08-06

Studies on light-harvesting (LH) systems have attracted much attention after the finding of long-lived quantum coherences in the exciton dynamics of the Fenna–Matthews–Olson (FMO) complex. In this complex, excitation energy transfer occurs between the bacteriochlorophyll a (BChl a) pigments. Two quantum mechanics/molecular mechanics (QM/MM) studies, each with a different force-field and quantum chemistry approach, reported different excitation energy distributions for the FMO complex. To understand the reasons for these differences in the predicted excitation energies, we have carried out a comparative study between the simulations using the CHARMM and AMBER force field and the Zerner intermediate neglect of differential orbitalmore » (ZINDO)/S and time-dependent density functional theory (TDDFT) quantum chemistry methods. The calculations using the CHARMM force field together with ZINDO/S or TDDFT always show a wider spread in the energy distribution compared to those using the AMBER force field. High- or low-energy tails in these energy distributions result in larger values for the spectral density at low frequencies. A detailed study on individual BChl a molecules in solution shows that without the environment, the density of states is the same for both force field sets. Including the environmental point charges, however, the excitation energy distribution gets broader and, depending on the applied methods, also asymmetric. The excitation energy distribution predicted using TDDFT together with the AMBER force field shows a symmetric, Gaussian-like distribution.« less

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.

Recent developments of the quantum chemical cluster approach for modeling enzyme reactions.

PubMed

Siegbahn, Per E M; Himo, Fahmi

2009-06-01

The quantum chemical cluster approach for modeling enzyme reactions is reviewed. Recent applications have used cluster models much larger than before which have given new modeling insights. One important and rather surprising feature is the fast convergence with cluster size of the energetics of the reactions. Even for reactions with significant charge separation it has in some cases been possible to obtain full convergence in the sense that dielectric cavity effects from outside the cluster do not contribute to any significant extent. Direct comparisons between quantum mechanics (QM)-only and QM/molecular mechanics (MM) calculations for quite large clusters in a case where the results differ significantly have shown that care has to be taken when using the QM/MM approach where there is strong charge polarization. Insights from the methods used, generally hybrid density functional methods, have also led to possibilities to give reasonable error limits for the results. Examples are finally given from the most extensive study using the cluster model, the one of oxygen formation at the oxygen-evolving complex in photosystem II.

Wave packet and statistical quantum calculations for the He + NeH⁺ → HeH⁺ + Ne reaction on the ground electronic state.

PubMed

Koner, Debasish; Barrios, Lizandra; González-Lezana, Tomás; Panda, Aditya N

2014-09-21

A real wave packet based time-dependent method and a statistical quantum method have been used to study the He + NeH(+) (v, j) reaction with the reactant in various ro-vibrational states, on a recently calculated ab initio ground state potential energy surface. Both the wave packet and statistical quantum calculations were carried out within the centrifugal sudden approximation as well as using the exact Hamiltonian. Quantum reaction probabilities exhibit dense oscillatory pattern for smaller total angular momentum values, which is a signature of resonances in a complex forming mechanism for the title reaction. Significant differences, found between exact and approximate quantum reaction cross sections, highlight the importance of inclusion of Coriolis coupling in the calculations. Statistical results are in fairly good agreement with the exact quantum results, for ground ro-vibrational states of the reactant. Vibrational excitation greatly enhances the reaction cross sections, whereas rotational excitation has relatively small effect on the reaction. The nature of the reaction cross section curves is dependent on the initial vibrational state of the reactant and is typical of a late barrier type potential energy profile.

Quantum probability ranking principle for ligand-based virtual screening.

PubMed

Al-Dabbagh, Mohammed Mumtaz; Salim, Naomie; Himmat, Mubarak; Ahmed, Ali; Saeed, Faisal

2017-04-01

Chemical libraries contain thousands of compounds that need screening, which increases the need for computational methods that can rank or prioritize compounds. The tools of virtual screening are widely exploited to enhance the cost effectiveness of lead drug discovery programs by ranking chemical compounds databases in decreasing probability of biological activity based upon probability ranking principle (PRP). In this paper, we developed a novel ranking approach for molecular compounds inspired by quantum mechanics, called quantum probability ranking principle (QPRP). The QPRP ranking criteria would make an attempt to draw an analogy between the physical experiment and molecular structure ranking process for 2D fingerprints in ligand based virtual screening (LBVS). The development of QPRP criteria in LBVS has employed the concepts of quantum at three different levels, firstly at representation level, this model makes an effort to develop a new framework of molecular representation by connecting the molecular compounds with mathematical quantum space. Secondly, estimate the similarity between chemical libraries and references based on quantum-based similarity searching method. Finally, rank the molecules using QPRP approach. Simulated virtual screening experiments with MDL drug data report (MDDR) data sets showed that QPRP outperformed the classical ranking principle (PRP) for molecular chemical compounds.

Quantum probability ranking principle for ligand-based virtual screening

NASA Astrophysics Data System (ADS)

Al-Dabbagh, Mohammed Mumtaz; Salim, Naomie; Himmat, Mubarak; Ahmed, Ali; Saeed, Faisal

2017-04-01

Chemical libraries contain thousands of compounds that need screening, which increases the need for computational methods that can rank or prioritize compounds. The tools of virtual screening are widely exploited to enhance the cost effectiveness of lead drug discovery programs by ranking chemical compounds databases in decreasing probability of biological activity based upon probability ranking principle (PRP). In this paper, we developed a novel ranking approach for molecular compounds inspired by quantum mechanics, called quantum probability ranking principle (QPRP). The QPRP ranking criteria would make an attempt to draw an analogy between the physical experiment and molecular structure ranking process for 2D fingerprints in ligand based virtual screening (LBVS). The development of QPRP criteria in LBVS has employed the concepts of quantum at three different levels, firstly at representation level, this model makes an effort to develop a new framework of molecular representation by connecting the molecular compounds with mathematical quantum space. Secondly, estimate the similarity between chemical libraries and references based on quantum-based similarity searching method. Finally, rank the molecules using QPRP approach. Simulated virtual screening experiments with MDL drug data report (MDDR) data sets showed that QPRP outperformed the classical ranking principle (PRP) for molecular chemical compounds.

Calendar effects in quantum mechanics in view of interactive holography

NASA Astrophysics Data System (ADS)

Berkovich, Simon

2013-04-01

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

Comparison of cross sections from the quasi-classical trajectory method and the j(z)-conserving centrifugal sudden approximation with accurate quantum results for an atom-rigid nonlinear polyatomic collision

NASA Technical Reports Server (NTRS)

Schwenke, David W.

1993-01-01

We report the results of a series of calculations of state-to-state integral cross sections for collisions between O and nonvibrating H2O in the gas phase on a model nonreactive potential energy surface. The dynamical methods used include converged quantum mechanical scattering calculations, the j(z) conserving centrifugal sudden (j(z)-CCS) approximation, and quasi-classical trajectory (QCT) calculations. We consider three total energies 0.001, 0.002, and 0.005 E(h) and the nine initial states with rotational angular momentum less than or equal to 2 (h/2 pi). The j(z)-CCS approximation gives good results, while the QCT method can be quite unreliable for transitions to specific rotational sublevels. However, the QCT cross sections summed over final sublevels and averaged over initial sublevels are in better agreement with the quantum results.

Highly luminescent S,N co-doped carbon quantum dots-sensitized chemiluminescence on luminol-H2 O2 system for the determination of ranitidine.

PubMed

Chen, Jianqiu; Shu, Juan; Chen, Jiao; Cao, Zhiran; Xiao, An; Yan, Zhengyu

2017-05-01

S,N co-doped carbon quantum dots (N,S-CQDs) with super high quantum yield (79%) were prepared by the hydrothermal method and characterized by transmission electron microscopy, photoluminescence, UV-Vis spectroscopy and Fourier transformed infrared spectroscopy. N,S-CQDs can enhance the chemiluminescence intensity of a luminol-H 2 O 2 system. The possible mechanism of the luminol-H 2 O 2 -(N,S-CQDs) was illustrated by using chemiluminescence, photoluminescence and ultraviolet analysis. Ranitidine can quench the chemiluminescence intensity of a luminol-H 2 O 2 -N,S-CQDs system. So, a novel flow-injection chemiluminescence method was designed to determine ranitidine within a linear range of 0.5-50 μg ml -1 and a detection limit of 0.12 μg ml -1 . The method shows promising application prospects. Copyright © 2016 John Wiley & Sons, Ltd.

Perspective: Ring-polymer instanton theory

NASA Astrophysics Data System (ADS)

Richardson, Jeremy O.

2018-05-01

Since the earliest explorations of quantum mechanics, it has been a topic of great interest that quantum tunneling allows particles to penetrate classically insurmountable barriers. Instanton theory provides a simple description of these processes in terms of dominant tunneling pathways. Using a ring-polymer discretization, an efficient computational method is obtained for applying this theory to compute reaction rates and tunneling splittings in molecular systems. Unlike other quantum-dynamics approaches, the method scales well with the number of degrees of freedom, and for many polyatomic systems, the method may provide the most accurate predictions which can be practically computed. Instanton theory thus has the capability to produce useful data for many fields of low-temperature chemistry including spectroscopy, atmospheric and astrochemistry, as well as surface science. There is however still room for improvement in the efficiency of the numerical algorithms, and new theories are under development for describing tunneling in nonadiabatic transitions.

Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal-Water Interfaces.

PubMed

Faheem, Muhammad; Heyden, Andreas

2014-08-12

We report the development of a quantum mechanics/molecular mechanics free energy perturbation (QM/MM-FEP) method for modeling chemical reactions at metal-water interfaces. This novel solvation scheme combines planewave density function theory (DFT), periodic electrostatic embedded cluster method (PEECM) calculations using Gaussian-type orbitals, and classical molecular dynamics (MD) simulations to obtain a free energy description of a complex metal-water system. We derive a potential of mean force (PMF) of the reaction system within the QM/MM framework. A fixed-size, finite ensemble of MM conformations is used to permit precise evaluation of the PMF of QM coordinates and its gradient defined within this ensemble. Local conformations of adsorbed reaction moieties are optimized using sequential MD-sampling and QM-optimization steps. An approximate reaction coordinate is constructed using a number of interpolated states and the free energy difference between adjacent states is calculated using the QM/MM-FEP method. By avoiding on-the-fly QM calculations and by circumventing the challenges associated with statistical averaging during MD sampling, a computational speedup of multiple orders of magnitude is realized. The method is systematically validated against the results of ab initio QM calculations and demonstrated for C-C cleavage in double-dehydrogenated ethylene glycol on a Pt (111) model surface.

Free Energies of Quantum Particles: The Coupled-Perturbed Quantum Umbrella Sampling Method.

PubMed

Glover, William J; Casey, Jennifer R; Schwartz, Benjamin J

2014-10-14

We introduce a new simulation method called Coupled-Perturbed Quantum Umbrella Sampling that extends the classical umbrella sampling approach to reaction coordinates involving quantum mechanical degrees of freedom. The central idea in our method is to solve coupled-perturbed equations to find the response of the quantum system's wave function along a reaction coordinate of interest. This allows for propagation of the system's dynamics under the influence of a quantum biasing umbrella potential and provides a method to rigorously undo the effects of the bias to compute equilibrium ensemble averages. In this way, one can drag electrons into regions of high free energy where they would otherwise not go, thus enabling chemistry by fiat. We demonstrate the applicability of our method for two condensed-phase systems of interest. First, we consider the interaction of a hydrated electron with an aqueous sodium cation, and we calculate a potential of mean force that shows that an e(-):Na(+) contact pair is the thermodynamically favored product starting from either a neutral sodium atom or the separate cation and electron species. Second, we present the first determination of a hydrated electron's free-energy profile relative to an air/water interface. For the particular model parameters used, we find that the hydrated electron is more thermodynamically stable in the bulk rather than at the interface. Our analysis suggests that the primary driving force keeping the electron away from the interface is the long-range electron-solvent polarization interaction rather than the short-range details of the chosen pseudopotential.

Electrochemical Study and Applications of Selective Electrodeposition of Silver on Quantum Dots.

PubMed

Martín-Yerga, Daniel; Rama, Estefanía Costa; Costa-García, Agustín

2016-04-05

In this work, selective electrodeposition of silver on quantum dots is described. The particular characteristics of the nanostructured silver thus obtained are studied by electrochemical and microscopic techniques. On one hand, quantum dots were found to catalyze the silver electrodeposition, and on the other hand, a strong adsorption between electrodeposited silver and quantum dots was observed, indicated by two silver stripping processes. Nucleation of silver nanoparticles followed different mechanisms depending on the surface (carbon or quantum dots). Voltammetric and confocal microscopy studies showed the great influence of electrodeposition time on surface coating, and high-resolution transmission electron microscopy (HRTEM) imaging confirmed the initial formation of Janus-like Ag@QD nanoparticles in this process. By use of moderate electrodeposition conditions such as 50 μM silver, -0.1 V, and 60 s, the silver was deposited only on quantum dots, allowing the generation of localized nanostructured electrode surfaces. This methodology can also be employed for sensing applications, showing a promising ultrasensitive electrochemical method for quantum dot detection.

Quantum mechanical calculations related to ionization and charge transfer in DNA

NASA Astrophysics Data System (ADS)

Cauët, E.; Valiev, M.; Weare, J. H.; Liévin, J.

2012-07-01

Ionization and charge migration in DNA play crucial roles in mechanisms of DNA damage caused by ionizing radiation, oxidizing agents and photo-irradiation. Therefore, an evaluation of the ionization properties of the DNA bases is central to the full interpretation and understanding of the elementary reactive processes that occur at the molecular level during the initial exposure and afterwards. Ab initio quantum mechanical (QM) methods have been successful in providing highly accurate evaluations of key parameters, such as ionization energies (IE) of DNA bases. Hence, in this study, we performed high-level QM calculations to characterize the molecular energy levels and potential energy surfaces, which shed light on ionization and charge migration between DNA bases. In particular, we examined the IEs of guanine, the most easily oxidized base, isolated and embedded in base clusters, and investigated the mechanism of charge migration over two and three stacked guanines. The IE of guanine in the human telomere sequence has also been evaluated. We report a simple molecular orbital analysis to explain how modifications in the base sequence are expected to change the efficiency of the sequence as a hole trap. Finally, the application of a hybrid approach combining quantum mechanics with molecular mechanics brings an interesting discussion as to how the native aqueous DNA environment affects the IE threshold of nucleobases.

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.

X-ray phase-contrast imaging: the quantum perspective

NASA Astrophysics Data System (ADS)

Slowik, J. M.; Santra, R.

2013-08-01

Time-resolved phase-contrast imaging using ultrafast x-ray sources is an emerging method to investigate ultrafast dynamical processes in matter. Schemes to generate attosecond x-ray pulses have been proposed, bringing electronic timescales into reach and emphasizing the demand for a quantum description. In this paper, we present a method to describe propagation-based x-ray phase-contrast imaging in nonrelativistic quantum electrodynamics. We explain why the standard scattering treatment via Fermi’s golden rule cannot be applied. Instead, the quantum electrodynamical treatment of phase-contrast imaging must be based on a different approach. It turns out that it is essential to select a suitable observable. Here, we choose the quantum-mechanical Poynting operator. We determine the expectation value of our observable and demonstrate that the leading order term describes phase-contrast imaging. It recovers the classical expression of phase-contrast imaging. Thus, it makes the instantaneous electron density of non-stationary electronic states accessible to time-resolved imaging. Interestingly, inelastic (Compton) scattering does automatically not contribute in leading order, explaining the success of the semiclassical description.

On quantum integrability of the Landau-Lifshitz model

NASA Astrophysics Data System (ADS)

Melikyan, A.; Pinzul, A.

2009-10-01

We investigate the quantum integrability of the Landau-Lifshitz (LL) model and solve the long-standing problem of finding the local quantum Hamiltonian for the arbitrary n-particle sector. The particular difficulty of the LL model quantization, which arises due to the ill-defined operator product, is dealt with by simultaneously regularizing the operator product and constructing the self-adjoint extensions of a very particular structure. The diagonalizibility difficulties of the Hamiltonian of the LL model, due to the highly singular nature of the quantum-mechanical Hamiltonian, are also resolved in our method for the arbitrary n-particle sector. We explicitly demonstrate the consistency of our construction with the quantum inverse scattering method due to Sklyanin [Lett. Math. Phys. 15, 357 (1988)] and give a prescription to systematically construct the general solution, which explains and generalizes the puzzling results of Sklyanin for the particular two-particle sector case. Moreover, we demonstrate the S-matrix factorization and show that it is a consequence of the discontinuity conditions on the functions involved in the construction of the self-adjoint extensions.

Vortex filament method as a tool for computational visualization of quantum turbulence

PubMed Central

Hänninen, Risto; Baggaley, Andrew W.

2014-01-01

The vortex filament model has become a standard and powerful tool to visualize the motion of quantized vortices in helium superfluids. In this article, we present an overview of the method and highlight its impact in aiding our understanding of quantum turbulence, particularly superfluid helium. We present an analysis of the structure and arrangement of quantized vortices. Our results are in agreement with previous studies showing that under certain conditions, vortices form coherent bundles, which allows for classical vortex stretching, giving quantum turbulence a classical nature. We also offer an explanation for the differences between the observed properties of counterflow and pure superflow turbulence in a pipe. Finally, we suggest a mechanism for the generation of coherent structures in the presence of normal fluid shear. PMID:24704873

The New Quantum Logic

NASA Astrophysics Data System (ADS)

Griffiths, Robert B.

2014-06-01

It is shown how all the major conceptual difficulties of standard (textbook) quantum mechanics, including the two measurement problems and the (supposed) nonlocality that conflicts with special relativity, are resolved in the consistent or decoherent histories interpretation of quantum mechanics by using a modified form of quantum logic to discuss quantum properties (subspaces of the quantum Hilbert space), and treating quantum time development as a stochastic process. The histories approach in turn gives rise to some conceptual difficulties, in particular the correct choice of a framework (probabilistic sample space) or family of histories, and these are discussed. The central issue is that the principle of unicity, the idea that there is a unique single true description of the world, is incompatible with our current understanding of quantum mechanics.

Decoding DNA, RNA and peptides with quantum tunnelling

NASA Astrophysics Data System (ADS)

di Ventra, Massimiliano; Taniguchi, Masateru

2016-02-01

Drugs and treatments could be precisely tailored to an individual patient by extracting their cellular- and molecular-level information. For this approach to be feasible on a global scale, however, information on complete genomes (DNA), transcriptomes (RNA) and proteomes (all proteins) needs to be obtained quickly and at low cost. Quantum mechanical phenomena could potentially be of value here, because the biological information needs to be decoded at an atomic level and quantum tunnelling has recently been shown to be able to differentiate single nucleobases and amino acids in short sequences. Here, we review the different approaches to using quantum tunnelling for sequencing, highlighting the theoretical background to the method and the experimental capabilities demonstrated to date. We also explore the potential advantages of the approach and the technical challenges that must be addressed to deliver practical quantum sequencing devices.

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

NASA Astrophysics Data System (ADS)

Lehner, Christoph Albert

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

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.

Preface: Special Topic: From Quantum Mechanics to Force Fields.

PubMed

Piquemal, Jean-Philip; Jordan, Kenneth D

2017-10-28

This Special Topic issue entitled "From Quantum Mechanics to Force Fields" is dedicated to the ongoing efforts of the theoretical chemistry community to develop a new generation of accurate force fields based on data from high-level electronic structure calculations and to develop faster electronic structure methods for testing and designing force fields as well as for carrying out simulations. This issue includes a collection of 35 original research articles that illustrate recent theoretical advances in the field. It provides a timely snapshot of recent developments in the generation of approaches to enable more accurate molecular simulations of processes important in chemistry, physics, biophysics, and materials science.

Preface: Special Topic: From Quantum Mechanics to Force Fields

NASA Astrophysics Data System (ADS)

Piquemal, Jean-Philip; Jordan, Kenneth D.

2017-10-01

This Special Topic issue entitled "From Quantum Mechanics to Force Fields" is dedicated to the ongoing efforts of the theoretical chemistry community to develop a new generation of accurate force fields based on data from high-level electronic structure calculations and to develop faster electronic structure methods for testing and designing force fields as well as for carrying out simulations. This issue includes a collection of 35 original research articles that illustrate recent theoretical advances in the field. It provides a timely snapshot of recent developments in the generation of approaches to enable more accurate molecular simulations of processes important in chemistry, physics, biophysics, and materials science.

Approximation solution of Schrodinger equation for Q-deformed Rosen-Morse using supersymmetry quantum mechanics (SUSY QM)

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

Alemgadmi, Khaled I. K., E-mail: azozkied@yahoo.com; Suparmi; Cari

2015-09-30

The approximate analytical solution of Schrodinger equation for Q-Deformed Rosen-Morse potential was investigated using Supersymmetry Quantum Mechanics (SUSY QM) method. The approximate bound state energy is given in the closed form and the corresponding approximate wave function for arbitrary l-state given for ground state wave function. The first excited state obtained using upper operator and ground state wave function. The special case is given for the ground state in various number of q. The existence of Rosen-Morse potential reduce energy spectra of system. The larger value of q, the smaller energy spectra of system.

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.

Computational vibrational study on coordinated nicotinamide

NASA Astrophysics Data System (ADS)

Bolukbasi, Olcay; Akyuz, Sevim

2005-06-01

The molecular structure and vibrational spectra of zinc (II) halide complexes of nicotinamide (ZnX 2(NIA) 2; X=Cl or Br; NIA=Nicotinamide) were investigated by computational vibrational study and scaled quantum mechanical (SQM) analysis. The geometry optimisation and vibrational wavenumber calculations of zinc halide complexes of nicotinamide were carried out by using the DFT/RB3LYP level of theory with 6-31G(d,p) basis set. The calculated wavenumbers were scaled by using scaled quantum mechanical (SQM) force field method. The fundamental vibrational modes were characterised by their total energy distribution. The coordination effects on nicotinamide through the ring nitrogen were discussed.

Quantum tomography for collider physics: illustrations with lepton-pair production

NASA Astrophysics Data System (ADS)

Martens, John C.; Ralston, John P.; Takaki, J. D. Tapia

2018-01-01

Quantum tomography is a method to experimentally extract all that is observable about a quantum mechanical system. We introduce quantum tomography to collider physics with the illustration of the angular distribution of lepton pairs. The tomographic method bypasses much of the field-theoretic formalism to concentrate on what can be observed with experimental data. We provide a practical, experimentally driven guide to model-independent analysis using density matrices at every step. Comparison with traditional methods of analyzing angular correlations of inclusive reactions finds many advantages in the tomographic method, which include manifest Lorentz covariance, direct incorporation of positivity constraints, exhaustively complete polarization information, and new invariants free from frame conventions. For example, experimental data can determine the entanglement entropy of the production process. We give reproducible numerical examples and provide a supplemental standalone computer code that implements the procedure. We also highlight a property of complex positivity that guarantees in a least-squares type fit that a local minimum of a χ 2 statistic will be a global minimum: There are no isolated local minima. This property with an automated implementation of positivity promises to mitigate issues relating to multiple minima and convention dependence that have been problematic in previous work on angular distributions.

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.

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.

Introduction

NASA Astrophysics Data System (ADS)

Bub, Jeffrey; Fuchs, Christopher A.

The great debate between Einstein and Bohr on the interpretation of quantum mechanics culminated with the Einstein-Podolsky-Rosen (EPR) paper in 1935, "Can quantum-mechanical description of physical reality be considered complete?" (Einstein, Podolsky, & Rosen, 1935, and Bohr's reply, 1935). EPR showed that composite quantum systems, consisting of widely separated subsystems, could exist in certain quantum states that they thought spelled trouble for the Copenhagen interpretation. Specifically, they argued that for such states, the correlations between the outcomes of measurements on the subsystems were incompatible with the assumption that the quantum state was a complete description of the system. They concluded that quantum mechanics was an incomplete theory-that the quantum state could not be the whole story about a system.

Quantum enhanced feedback cooling of a mechanical oscillator using nonclassical light.

PubMed

Schäfermeier, Clemens; Kerdoncuff, Hugo; Hoff, Ulrich B; Fu, Hao; Huck, Alexander; Bilek, Jan; Harris, Glen I; Bowen, Warwick P; Gehring, Tobias; Andersen, Ulrik L

2016-11-29

Laser cooling is a fundamental technique used in primary atomic frequency standards, quantum computers, quantum condensed matter physics and tests of fundamental physics, among other areas. It has been known since the early 1990s that laser cooling can, in principle, be improved by using squeezed light as an electromagnetic reservoir; while quantum feedback control using a squeezed light probe is also predicted to allow improved cooling. Here we show the implementation of quantum feedback control of a micro-mechanical oscillator using squeezed probe light. This allows quantum-enhanced feedback cooling with a measurement rate greater than it is possible with classical light, and a consequent reduction in the final oscillator temperature. Our results have significance for future applications in areas ranging from quantum information networks, to quantum-enhanced force and displacement measurements and fundamental tests of macroscopic quantum mechanics.

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.

An investigation into the effective surface passivation of quantum dots by a photo-assisted chemical method

NASA Astrophysics Data System (ADS)

Joo, So-Yeong; Park, Hyun-Su; Kim, Do-yeon; Kim, Bum-Sung; Lee, Chan Gi; Kim, Woo-Byoung

2018-01-01

In this study, we have developed an effective amino passivation process for quantum dots (QDs) at room temperature and have investigated a passivation mechanism using a photo-assisted chemical method. As a result of the reverse reaction of the H2O molecules, the etching kinetics of the photo-assisted chemical method increased upon increasing the 3-amino-1-propanol (APOL)/H2O ratio of the etching solution. Photon-excited electron-hole pairs lead to strong bonding between the organic and surface atoms of the QDs, and results in an increase of the quantum yield (QY%). This passivation method is also applicable to CdSe/ZnSe core/shell structures of QDs, due to the passivation of mid-gap defects states at the interface. The QY% of the as-synthesized CdSe QDs is dramatically enhanced by the amino passivation from 37% to 75% and the QY% of the CdSe/ZnSe core/shell QDs is also improved by ˜28%.

Wronskian Method for Bound States

ERIC Educational Resources Information Center

Fernandez, Francisco M.

2011-01-01

We propose a simple and straightforward method based on Wronskians for the calculation of bound-state energies and wavefunctions of one-dimensional quantum-mechanical problems. We explicitly discuss the asymptotic behaviour of the wavefunction and show that the allowed energies make the divergent part vanish. As illustrative examples we consider…

Why use DFT methods in the study of carbohydrates?

USDA-ARS?s Scientific Manuscript database

The recent advances in density functional theory (DFT) and computer technology allow us to study systems with more than 100 atoms routinely. This makes it feasible to study large carbohydrate molecules via quantum mechanical methods, whereas in the past, studies of carbohydrates were restricted to ...

Reliable but Timesaving: In Search of an Efficient Quantum-chemical Method for the Description of Functional Fullerenes.

PubMed

Reis, H; Rasulev, B; Papadopoulos, M G; Leszczynski, J

2015-01-01

Fullerene and its derivatives are currently one of the most intensively investigated species in the area of nanomedicine and nanochemistry. Various unique properties of fullerenes are responsible for their wide range applications in industry, biology and medicine. A large pool of functionalized C60 and C70 fullerenes is investigated theoretically at different levels of quantum-mechanical theory. The semiempirial PM6 method, density functional theory with the B3LYP functional, and correlated ab initio MP2 method are employed to compute the optimized structures, and an array of properties for the considered species. In addition to the calculations for isolated molecules, the results of solution calculations are also reported at the DFT level, using the polarizable continuum model (PCM). Ionization potentials (IPs) and electron affinities (EAs) are computed by means of Koopmans' theorem as well as with the more accurate but computationally expensive ΔSCF method. Both procedures yield comparable values, while comparison of IPs and EAs computed with different quantum-mechanical methods shows surprisingly large differences. Harmonic vibrational frequencies are computed at the PM6 and B3LYP levels of theory and compared with each other. A possible application of the frequencies as 3D descriptors in the EVA (EigenVAlues) method is shown. All the computed data are made available, and may be used to replace experimental data in routine applications where large amounts of data are required, e.g. in structure-activity relationship studies of the toxicity of fullerene derivatives.

Albert Einstein and the Quantum Riddle

ERIC Educational Resources Information Center

Lande, Alfred

1974-01-01

Derives a systematic structure contributing to the solution of the quantum riddle in Einstein's sense by deducing quantum mechanics from the postulates of symmetry, correspondence, and covariance. Indicates that the systematic presentation is in agreement with quantum mechanics established by Schroedinger, Born, and Heisenberg. (CC)

Locality and quantum mechanics.

PubMed

Unruh, W G

2018-07-13

It is argued that it is best not to think of quantum mechanics as non-local, but rather that it is non-realistic.This article is part of a discussion meeting issue 'Foundations of quantum mechanics and their impact on contemporary society'. © 2018 The Author(s).

Heisenberg and the Interpretation of Quantum Mechanics

NASA Astrophysics Data System (ADS)

Camilleri, Kristian

2011-09-01

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

Heisenberg and the Interpretation of Quantum Mechanics

NASA Astrophysics Data System (ADS)

Camilleri, Kristian

2009-02-01

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

Contact geometry and quantum mechanics

NASA Astrophysics Data System (ADS)

Herczeg, Gabriel; Waldron, Andrew

2018-06-01

We present a generally covariant approach to quantum mechanics in which generalized positions, momenta and time variables are treated as coordinates on a fundamental "phase-spacetime". We show that this covariant starting point makes quantization into a purely geometric flatness condition. This makes quantum mechanics purely geometric, and possibly even topological. Our approach is especially useful for time-dependent problems and systems subject to ambiguities in choices of clock or observer. As a byproduct, we give a derivation and generalization of the Wigner functions of standard quantum mechanics.

Electronic field emission models beyond the Fowler-Nordheim one

NASA Astrophysics Data System (ADS)

Lepetit, Bruno

2017-12-01

We propose several quantum mechanical models to describe electronic field emission from first principles. These models allow us to correlate quantitatively the electronic emission current with the electrode surface details at the atomic scale. They all rely on electronic potential energy surfaces obtained from three dimensional density functional theory calculations. They differ by the various quantum mechanical methods (exact or perturbative, time dependent or time independent), which are used to describe tunneling through the electronic potential energy barrier. Comparison of these models between them and with the standard Fowler-Nordheim one in the context of one dimensional tunneling allows us to assess the impact on the accuracy of the computed current of the approximations made in each model. Among these methods, the time dependent perturbative one provides a well-balanced trade-off between accuracy and computational cost.

Mixed QM/MM molecular electrostatic potentials.

PubMed

Hernández, B; Luque, F J; Orozco, M

2000-05-01

A new method is presented for the calculation of the Molecular Electrostatic Potential (MEP) in large systems. Based on the mixed Quantum Mechanics/Molecular Mechanics (QM/MM) approach, the method assumes both a quantum and classical description for the molecule, and the calculation of the MEP in the space surrounding the molecule is made using this dual treatment. The MEP at points close to the molecule is computed using a full QM formalism, while a pure classical evaluation of the MEP is used for points located at large distances from the molecule. The algorithm allows the user to select the desired level of accuracy in the MEP, so that the definition of the regions where the MEP is computed at the classical or QM levels is adjusted automatically. The potential use of this QM/MM MEP in molecular modeling studies is discussed.

Practical Quantum Cryptography for Secure Free-Space Communications

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

Buttler, W.T.; Hughes, R.J.; Kwiat, P.G.

1999-02-01

Quantum cryptography is an emerging technology in which two parties may simultaneously generate shared, secret cryptographic key material using the transmission of quantum states of light. The security of these transmissions is based on the inviolability of the laws of quantum mechanics and information-theoretically secure post-processing methods. An adversary can neither successfully tap the quantum transmissions, nor evade detection, owing to Heisenberg's uncertainty principle. In this paper we describe the theory of quantum cryptography, and the most recent results from our experimental free-space system with which we have demonstrated for the first time the feasibility of quantum key generation overmore » a point-to-point outdoor atmospheric path in daylight. We achieved a transmission distance of 0.5 km, which was limited only by the length of the test range. Our results provide strong evidence that cryptographic key material could be generated on demand between a ground station and a satellite (or between two satellites), allowing a satellite to be securely re-keyed on orbit. We present a feasibility analysis of surface-to-satellite quantum key generation.« less

FREE-SPACE QUANTUM CRYPTOGRAPHY IN DAYLIGHT

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

Hughes, R.J.; Buttler, W.T.

2000-01-01

Quantum cryptography is an emerging technology in which two parties may simultaneously generate shared, secret cryptographic key material using the transmission of quantum states of light. The security of these transmissions is based on the inviolability of the laws of quantum mechanics and information-theoretically secure post-processing methods. An adversary can neither successfully tap the quantum transmissions, nor evade detection, owing to Heisenberg's uncertainty principle. In this paper we describe the theory of quantum cryptography, and the most recent results from our experimental free-space system with which we have demonstrated for the first time the feasibility of quantum key generation overmore » a point-to-point outdoor atmospheric path in daylight. We achieved a transmission distance of 0.5 km, which was limited only by the length of the test range. Our results provide strong evidence that cryptographic key material could be generated on demand between a ground station and a satellite (or between two satellites), allowing a satellite to be securely re-keyed on orbit. We present a feasibility analysis of surface-to-satellite quantum key generation.« less

Real-time dynamics of matrix quantum mechanics beyond the classical approximation

NASA Astrophysics Data System (ADS)

Buividovich, Pavel; Hanada, Masanori; Schäfer, Andreas

2018-03-01

We describe a numerical method which allows to go beyond the classical approximation for the real-time dynamics of many-body systems by approximating the many-body Wigner function by the most general Gaussian function with time-dependent mean and dispersion. On a simple example of a classically chaotic system with two degrees of freedom we demonstrate that this Gaussian state approximation is accurate for significantly smaller field strengths and longer times than the classical one. Applying this approximation to matrix quantum mechanics, we demonstrate that the quantum Lyapunov exponents are in general smaller than their classical counterparts, and even seem to vanish below some temperature. This behavior resembles the finite-temperature phase transition which was found for this system in Monte-Carlo simulations, and ensures that the system does not violate the Maldacena-Shenker-Stanford bound λL < 2πT, which inevitably happens for classical dynamics at sufficiently small temperatures.

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

Quantum chemical modeling of enzymatic reactions: the case of 4-oxalocrotonate tautomerase.

PubMed

Sevastik, Robin; Himo, Fahmi

2007-12-01

The reaction mechanism of 4-oxalocrotonate tautomerase (4-OT) is studied using the density functional theory method B3LYP. This enzyme catalyzes the isomerisation of unconjugated alpha-keto acids to their conjugated isomers. Two different quantum chemical models of the active site are devised and the potential energy curves for the reaction are computed. The calculations support the proposed reaction mechanism in which Pro-1 acts as a base to shuttle a proton from the C3 to the C5 position of the substrate. The first step (proton transfer from C3 to proline) is shown to be the rate-limiting step. The energy of the charge-separated intermediate (protonated proline-deprotonated substrate) is calculated to be quite low, in accordance with measured pKa values. The results of the two models are used to evaluate the methodology employed in modeling enzyme active sites using quantum chemical cluster models.

Topological and Orthomodular Modeling of Context in Behavioral Science

NASA Astrophysics Data System (ADS)

Narens, Louis

2017-02-01

Two non-boolean methods are discussed for modeling context in behavioral data and theory. The first is based on intuitionistic logic, which is similar to classical logic except that not every event has a complement. Its probability theory is also similar to classical probability theory except that the definition of probability function needs to be generalized to unions of events instead of applying only to unions of disjoint events. The generalization is needed, because intuitionistic event spaces may not contain enough disjoint events for the classical definition to be effective. The second method develops a version of quantum logic for its underlying probability theory. It differs from Hilbert space logic used in quantum mechanics as a foundation for quantum probability theory in variety of ways. John von Neumann and others have commented about the lack of a relative frequency approach and a rational foundation for this probability theory. This article argues that its version of quantum probability theory does not have such issues. The method based on intuitionistic logic is useful for modeling cognitive interpretations that vary with context, for example, the mood of the decision maker, the context produced by the influence of other items in a choice experiment, etc. The method based on this article's quantum logic is useful for modeling probabilities across contexts, for example, how probabilities of events from different experiments are related.

Emergent quantum mechanics without wavefunctions

NASA Astrophysics Data System (ADS)

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

2016-03-01

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

Development and application of QM/MM methods to study the solvation effects and surfaces

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

Dibya, Pooja Arora

2010-01-01

Quantum mechanical (QM) calculations have the advantage of attaining high-level accuracy, however QM calculations become computationally inefficient as the size of the system grows. Solving complex molecular problems on large systems and ensembles by using quantum mechanics still poses a challenge in terms of the computational cost. Methods that are based on classical mechanics are an inexpensive alternative, but they lack accuracy. A good trade off between accuracy and efficiency is achieved by combining QM methods with molecular mechanics (MM) methods to use the robustness of the QM methods in terms of accuracy and the MM methods to minimize themore » computational cost. Two types of QM combined with MM (QM/MM) methods are the main focus of the present dissertation: the application and development of QM/MM methods for solvation studies and reactions on the Si(100) surface. The solvation studies were performed using a discreet solvation model that is largely based on first principles called the effective fragment potential method (EFP). The main idea of combining the EFP method with quantum mechanics is to accurately treat the solute-solvent and solvent-solvent interactions, such as electrostatic, polarization, dispersion and charge transfer, that are important in correctly calculating solvent effects on systems of interest. A second QM/MM method called SIMOMM (surface integrated molecular orbital molecular mechanics) is a hybrid QM/MM embedded cluster model that mimics the real surface.3 This method was employed to calculate the potential energy surfaces for reactions of atomic O on the Si(100) surface. The hybrid QM/MM method is a computationally inexpensive approach for studying reactions on larger surfaces in a reasonably accurate and efficient manner. This thesis is comprised of four chapters: Chapter 1 describes the general overview and motivation of the dissertation and gives a broad background of the computational methods that have been employed in this work. Chapter 2 illustrates the methodology of the interface of the EFP method with the configuration interaction with single excitations (CIS) method to study solvent effects in excited states. Chapter 3 discusses the study of the adiabatic electron affinity of the hydroxyl radical in aqueous solution and in micro-solvated clusters using a QM/EFP method. Chapter 4 describes the study of etching and diffusion of oxygen atom on a reconstructed Si(100)-2 x 1 surface using a hybrid QM/MM embedded cluster model (SIMOMM). Chapter 4 elucidates the application of the EFP method towards the understanding of the aqueous ionization potential of Na atom. Finally, a general conclusion of this dissertation work and prospective future direction are presented in Chapter 6.« less

Quantum mechanical approaches to in silico enzyme characterization and drug design

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

Nilmeier, J P; Fattebert, J L; Jacobson, M P

2012-01-17

The astonishing, exponentially increasing rates of genome sequencing has led to one of the most significant challenges for the biological and computational sciences in the 21st century: assigning the likely functions of the encoded proteins. Enzymes represent a particular challenge, and a critical one, because the universe of enzymes is likely to contain many novel functions that may be useful for synthetic biology, or as drug targets. Current approaches to protein annotation are largely based on bioinformatics. At the simplest level, this annotation involves transferring the annotations of characterized enzymes to related sequences. In practice, however, there is no simple,more » sequence based criterion for transferring annotations, and bioinformatics alone cannot propose new enzymatic functions. Structure-based computational methods have the potential to address these limitations, by identifying potential substrates of enzymes, as we and others have shown. One successful approach has used in silico 'docking' methods, more commonly applied in structure-based drug design, to identify possible metabolite substrates. A major limitation of this approach is that it only considers substrate binding, and does not directly assess the potential of the enzyme to catalyze a particular reaction using a particular substrate. That is, substrate binding affinity is necessary but not sufficient to assign function. A reaction profile is ultimately what is needed for a more complete quantitative description of function. To address this rather fundamental limitation, they propose to use quantum mechanical methods to explicitly compute transition state barriers that govern the rates of catalysis. Although quantum mechanical, and mixed quantum/classical (QM/MM), methods have been used extensively to investigate enzymatic reactions, the focus has been primarily on elucidating complex reaction mechanisms. Here, the key catalytic steps are known, and they use these methods quantify substrate specificity. That is, we bring the power of quantum mechanics to bear on the problem of annotating enzyme function, which is a novel approach. Although it has been clear to us at the Jacobson group for some time that enzyme specificity may be encoded in transition states, rather than simply substrate recognition, the main limitation has always been computational expense. Using a hierarchy of different methods, they can reduce the list of plausible substrates of an enzyme to a small number in most cases, but even identifying the transition states for a dozen plausible substrates requires significant computational effort, beyond what is practical using standard QM/MM methods. For this project, they have chosen two enzyme superfamilies which they have used as 'model systems' for functional assignment. The enolase superfamily is a large group of {alpha}-{beta} barrel enzymes with highly diverse substrates and chemical transformations. Despite decades of work, over a third of the superfamily remains unassigned, which means that the remaining cases are by definition difficult to assign. They have focused on acid sugar dehydratases, and have considerable expertise on the matter. They are also interested in the isoprenoid synthase superfamily, which is of central interest to the synthetic biology community, because these enzymes are used by nature to create complex rare natural products of medicinal value. the most notable example of this is the artemisinin, an antimalarial compound that is found in trace amounts in the wormwod root. From the standpoint of enzyme function assignment, these enzymes are intriguing because they use a small number of chemically simple substrates to generate, potentially, tens of thousands of different products. Hence, substrate binding specificity is only a small part of the challenge; the key is determining how the enzyme directs the carbocation chemistry to specific products. These more complex modeling approaches clearly require quantum mechanical methods.« less

Fritz London and the scale of quantum mechanisms

NASA Astrophysics Data System (ADS)

Monaldi, Daniela

2017-11-01

Fritz London's seminal idea of ;quantum mechanisms of macroscopic scale;, first articulated in 1946, was the unanticipated result of two decades of research, during which London pursued quantum-mechanical explanations of various kinds of systems of particles at different scales. He started at the microphysical scale with the hydrogen molecule, generalized his approach to chemical bonds and intermolecular forces, then turned to macrophysical systems like superconductors and superfluid helium. Along this path, he formulated a set of concepts-the quantum mechanism of exchange, the rigidity of the wave function, the role of quantum statistics in multi-particle systems, the possibility of order in momentum space-that eventually coalesced into a new conception of systems of equal particles. In particular, it was London's clarification of Bose-Einstein condensation that enabled him to formulate the notion of superfluids, and led him to the recognition that quantum mechanics was not, as it was commonly assumed, relevant exclusively as a micromechanics.

Continuous quantum measurement and the quantum to classical transition

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

Bhattacharya, Tanmoy; Habib, Salman; Jacobs, Kurt

2003-04-01

While ultimately they are described by quantum mechanics, macroscopic mechanical systems are nevertheless observed to follow the trajectories predicted by classical mechanics. Hence, in the regime defining macroscopic physics, the trajectories of the correct classical motion must emerge from quantum mechanics, a process referred to as the quantum to classical transition. Extending previous work [Bhattacharya, Habib, and Jacobs, Phys. Rev. Lett. 85, 4852 (2000)], here we elucidate this transition in some detail, showing that once the measurement processes that affect all macroscopic systems are taken into account, quantum mechanics indeed predicts the emergence of classical motion. We derive inequalities thatmore » describe the parameter regime in which classical motion is obtained, and provide numerical examples. We also demonstrate two further important properties of the classical limit: first, that multiple observers all agree on the motion of an object, and second, that classical statistical inference may be used to correctly track the classical motion.« less

Gate-controlled electromechanical backaction induced by a quantum dot

NASA Astrophysics Data System (ADS)

Okazaki, Yuma; Mahboob, Imran; Onomitsu, Koji; Sasaki, Satoshi; Yamaguchi, Hiroshi

2016-04-01

Semiconductor-based quantum structures integrated into mechanical resonators have emerged as a unique platform for generating entanglement between macroscopic phononic and mesocopic electronic degrees of freedom. A key challenge to realizing this is the ability to create and control the coupling between two vastly dissimilar systems. Here, such coupling is demonstrated in a hybrid device composed of a gate-defined quantum dot integrated into a piezoelectricity-based mechanical resonator enabling milli-Kelvin phonon states to be detected via charge fluctuations in the quantum dot. Conversely, the single electron transport in the quantum dot can induce a backaction onto the mechanics where appropriate bias of the quantum dot can enable damping and even current-driven amplification of the mechanical motion. Such electron transport induced control of the mechanical resonator dynamics paves the way towards a new class of hybrid semiconductor devices including a current injected phonon laser and an on-demand single phonon emitter.

Design of automata theory of cubical complexes with applications to diagnosis and algorithmic description

NASA Technical Reports Server (NTRS)

Roth, J. P.

1972-01-01

Methods for development of logic design together with algorithms for failure testing, a method for design of logic for ultra-large-scale integration, extension of quantum calculus to describe the functional behavior of a mechanism component-by-component and to computer tests for failures in the mechanism using the diagnosis algorithm, and the development of an algorithm for the multi-output 2-level minimization problem are discussed.

Kinetics and dynamics of near-resonant vibrational energy transfer in gas ensembles of atmospheric interest

NASA Astrophysics Data System (ADS)

McCaffery, Anthony J.

2018-03-01

This study of near-resonant, vibration-vibration (V-V) gas-phase energy transfer in diatomic molecules uses the theoretical/computational method, of Marsh & McCaffery (Marsh & McCaffery 2002 J. Chem. Phys. 117, 503 (doi:10.1063/1.1489998)) The method uses the angular momentum (AM) theoretical formalism to compute quantum-state populations within the component molecules of large, non-equilibrium, gas mixtures as the component species proceed to equilibration. Computed quantum-state populations are displayed in a number of formats that reveal the detailed mechanism of the near-resonant V-V process. Further, the evolution of quantum-state populations, for each species present, may be followed as the number of collision cycles increases, displaying the kinetics of evolution for each quantum state of the ensemble's molecules. These features are illustrated for ensembles containing vibrationally excited N2 in H2, O2 and N2 initially in their ground states. This article is part of the theme issue `Modern theoretical chemistry'.

Forecast on Water Locking Damage of Low Permeable Reservoir with Quantum Neural Network

NASA Astrophysics Data System (ADS)

Zhao, Jingyuan; Sun, Yuxue; Feng, Fuping; Zhao, Fulei; Sui, Dianjie; Xu, Jianjun

2018-01-01

It is of great importance in oil-gas reservoir protection to timely and correctly forecast the water locking damage, the greatest damage for low permeable reservoir. An analysis is conducted on the production mechanism and various influence factors of water locking damage, based on which a quantum neuron is constructed based on the information processing manner of a biological neuron and the principle of quantum neural algorithm, besides, the quantum neural network model forecasting the water locking of the reservoir is established and related software is also made to forecast the water locking damage of the gas reservoir. This method has overcome the defects of grey correlation analysis that requires evaluation matrix analysis and complicated operation. According to the practice in Longxi Area of Daqing Oilfield, this method is characterized by fast operation, few system parameters and high accuracy rate (the general incidence rate may reach 90%), which can provide reliable support for the protection technique of low permeable reservoir.

Single-step fabrication of quantum funnels via centrifugal colloidal casting of nanoparticle films

PubMed Central

Kim, Jin Young; Adinolfi, Valerio; Sutherland, Brandon R.; Voznyy, Oleksandr; Kwon, S. Joon; Kim, Tae Wu; Kim, Jeongho; Ihee, Hyotcherl; Kemp, Kyle; Adachi, Michael; Yuan, Mingjian; Kramer, Illan; Zhitomirsky, David; Hoogland, Sjoerd; Sargent, Edward H.

2015-01-01

Centrifugal casting of composites and ceramics has been widely employed to improve the mechanical and thermal properties of functional materials. This powerful method has yet to be deployed in the context of nanoparticles—yet size–effect tuning of quantum dots is among their most distinctive and application-relevant features. Here we report the first gradient nanoparticle films to be constructed in a single step. By creating a stable colloid of nanoparticles that are capped with electronic-conduction-compatible ligands we were able to leverage centrifugal casting for thin-films devices. This new method, termed centrifugal colloidal casting, is demonstrated to form films in a bandgap-ordered manner with efficient carrier funnelling towards the lowest energy layer. We constructed the first quantum-gradient photodiode to be formed in a single deposition step and, as a result of the gradient-enhanced electric field, experimentally measured the highest normalized detectivity of any colloidal quantum dot photodetector. PMID:26165185

Cooling the Motion of Diamond Nanocrystals in a Magneto-Gravitational Trap in High Vacuum.

PubMed

Hsu, Jen-Feng; Ji, Peng; Lewandowski, Charles W; D'Urso, Brian

2016-07-22

Levitated diamond nanocrystals with nitrogen-vacancy (NV) centres in high vacuum have been proposed as a unique system for experiments in fundamental quantum mechanics, including the generation of large quantum superposition states and tests of quantum gravity. This system promises extreme isolation from its environment while providing quantum control and sensing through the NV centre spin. While optical trapping has been the most explored method of levitation, recent results indicate that excessive optical heating of the nanodiamonds under vacuum may make the method impractical with currently available materials. Here, we study an alternative magneto-gravitational trap for diamagnetic particles, such as diamond nanocrystals, with stable levitation from atmospheric pressure to high vacuum. Magnetic field gradients from permanent magnets confine the particle in two dimensions, while confinement in the third dimension is gravitational. We demonstrate that feedback cooling of the centre-of-mass motion of a trapped nanodiamond cluster results in cooling of one degree of freedom to less than 1 K.

Cooling the motion of diamond nanocrystals in a magneto-gravitational trap in high vacuum

DOE PAGES

Hsu, Jen -Feng; Ji, Peng; Lewandowski, Charles W.; ...

2016-07-22

Levitated diamond nanocrystals with nitrogen-vacancy (NV) centres in high vacuum have been proposed as a unique system for experiments in fundamental quantum mechanics, including the generation of large quantum superposition states and tests of quantum gravity. This system promises extreme isolation from its environment while providing quantum control and sensing through the NV centre spin. While optical trapping has been the most explored method of levitation, recent results indicate that excessive optical heating of the nanodiamonds under vacuum may make the method impractical with currently available materials. Here, we study an alternative magneto-gravitational trap for diamagnetic particles, such as diamondmore » nanocrystals, with stable levitation from atmospheric pressure to high vacuum. Magnetic field gradients from permanent magnets confine the particle in two dimensions, while confinement in the third dimension is gravitational. Furthermore, we demonstrate that feedback cooling of the centre-of-mass motion of a trapped nanodiamond cluster results in cooling of one degree of freedom to less than 1 K.« less

Cooling the Motion of Diamond Nanocrystals in a Magneto-Gravitational Trap in High Vacuum

PubMed Central

Hsu, Jen-Feng; Ji, Peng; Lewandowski, Charles W.; D’Urso, Brian

2016-01-01

Levitated diamond nanocrystals with nitrogen-vacancy (NV) centres in high vacuum have been proposed as a unique system for experiments in fundamental quantum mechanics, including the generation of large quantum superposition states and tests of quantum gravity. This system promises extreme isolation from its environment while providing quantum control and sensing through the NV centre spin. While optical trapping has been the most explored method of levitation, recent results indicate that excessive optical heating of the nanodiamonds under vacuum may make the method impractical with currently available materials. Here, we study an alternative magneto-gravitational trap for diamagnetic particles, such as diamond nanocrystals, with stable levitation from atmospheric pressure to high vacuum. Magnetic field gradients from permanent magnets confine the particle in two dimensions, while confinement in the third dimension is gravitational. We demonstrate that feedback cooling of the centre-of-mass motion of a trapped nanodiamond cluster results in cooling of one degree of freedom to less than 1 K. PMID:27444654

Macro-mechanics controls quantum mechanics: mechanically controllable quantum conductance switching of an electrochemically fabricated atomic-scale point contact.

PubMed

Staiger, Torben; Wertz, Florian; Xie, Fangqing; Heinze, Marcel; Schmieder, Philipp; Lutzweiler, Christian; Schimmel, Thomas

2018-01-12

Here, we present a silver atomic-scale device fabricated and operated by a combined technique of electrochemical control (EC) and mechanically controllable break junction (MCBJ). With this EC-MCBJ technique, we can perform mechanically controllable bistable quantum conductance switching of a silver quantum point contact (QPC) in an electrochemical environment at room temperature. Furthermore, the silver QPC of the device can be controlled both mechanically and electrochemically, and the operating mode can be changed from 'electrochemical' to 'mechanical', which expands the operating mode for controlling QPCs. These experimental results offer the perspective that a silver QPC may be used as a contact for a nanoelectromechanical relay.

Computation of the free energy change associated with one-electron reduction of coenzyme immersed in water: a novel approach within the framework of the quantum mechanical/molecular mechanical method combined with the theory of energy representation.

PubMed

Takahashi, Hideaki; Ohno, Hajime; Kishi, Ryohei; Nakano, Masayoshi; Matubayasi, Nobuyuki

2008-11-28

The isoalloxazine ring (flavin ring) is a part of the coenzyme flavin adenine dinucleotide and acts as an active site in the oxidation of a substrate. We have computed the free energy change Deltamicro(red) associated with one-electron reduction of the flavin ring immersed in water by utilizing the quantum mechanical/molecular mechanical method combined with the theory of energy representation (QM/MM-ER method) recently developed. As a novel treatment in implementing the QM/MM-ER method, we have identified the excess charge to be attached on the flavin ring as a solute while the remaining molecules, i.e., flavin ring and surrounding water molecules, are treated as solvent species. Then, the reduction free energy can be decomposed into the contribution Deltamicro(red)(QM) due to the oxidant described quantum chemically and the free energy Deltamicro(red)(MM) due to the water molecules represented by a classical model. By the sum of these contributions, the total reduction free energy Deltamicro(red) has been given as -80.1 kcal/mol. To examine the accuracy and efficiency of this approach, we have also conducted the Deltamicro(red) calculation using the conventional scheme that Deltamicro(red) is constructed from the solvation free energies of the flavin rings at the oxidized and reduced states. The conventional scheme has been implemented with the QM/MM-ER method and the calculated Deltamicro(red) has been estimated as -81.0 kcal/mol, showing excellent agreement with the value given by the new approach. The present approach is efficient, in particular, to compute free energy change for the reaction occurring in a protein since it enables ones to circumvent the numerical problem brought about by subtracting the huge solvation free energies of the proteins in two states before and after the reduction.

Coherent Dynamics of a Hybrid Quantum Spin-Mechanical Oscillator System

NASA Astrophysics Data System (ADS)

Lee, Kenneth William, III

A fully functional quantum computer must contain at least two important components: a quantum memory for storing and manipulating quantum information and a quantum data bus to securely transfer information between quantum memories. Typically, a quantum memory is composed of a matter system, such as an atom or an electron spin, due to their prolonged quantum coherence. Alternatively, a quantum data bus is typically composed of some propagating degree of freedom, such as a photon, which can retain quantum information over long distances. Therefore, a quantum computer will likely be a hybrid quantum device, consisting of two or more disparate quantum systems. However, there must be a reliable and controllable quantum interface between the memory and bus in order to faithfully interconvert quantum information. The current engineering challenge for quantum computers is scaling the device to large numbers of controllable quantum systems, which will ultimately depend on the choice of the quantum elements and interfaces utilized in the device. In this thesis, we present and characterize a hybrid quantum device comprised of single nitrogen-vacancy (NV) centers embedded in a high quality factor diamond mechanical oscillator. The electron spin of the NV center is a leading candidate for the realization of a quantum memory due to its exceptional quantum coherence times. On the other hand, mechanical oscillators are highly sensitive to a wide variety of external forces, and have the potential to serve as a long-range quantum bus between quantum systems of disparate energy scales. These two elements are interfaced through crystal strain generated by vibrations of the mechanical oscillator. Importantly, a strain interface allows for a scalable architecture, and furthermore, opens the door to integration into a larger quantum network through coupling to an optical interface. There are a few important engineering challenges associated with this device. First, there have been no previous demonstrations of a strain-mediated spin-mechanical interface and hence the system is largely uncharacterized. Second, fabricating high quality diamond mechanical oscillators is difficult due to the robust and chemically inert nature of diamond. Finally, engineering highly coherent NV centers with a coherent optical interface in nanostructured diamond remains an outstanding challenge. In this thesis, we theoretically and experimentally address each of these challenges, and show that with future improvements, this device is suitable for future quantum-enabled applications. First, we theoretically and experimentally demonstrate a dynamic, strain-mediated coupling between the spin and orbital degrees of freedom of the NV center and the driven mechanical motion of a single-crystal diamond cantilever. We employ Ramsey interferometry to demonstrate coherent, mechanical driving of the NV spin evolution. Using this interferometry technique, we present the first demonstration of nanoscale strain imaging, and quantitatively characterize the previously unknown spin-strain coupling constants. Next, we use the driven motion of the cantilever to perform deterministic control of the frequency and polarization dependence of the optical transitions of the NV center. Importantly, this experiment constitutes the first demonstration of on-chip control of both the frequency and polarization state of a single photon produced by a quantum emitter. In the final experiment, we use mechanical driving to engineer a series of spin ``clock" states and demonstrate a significant increase in the spin coherence time of the NV center. We conclude this thesis with a theoretical discussion of prospective applications for this device, including generation of non-classical mechanical states and spin-spin entanglement, as well as an evaluation of the current limitations of our devices, including a possible avenues for improvement to reach the regime of strong spin-phonon coupling.

Exact Dynamics via Poisson Process: a unifying Monte Carlo paradigm

NASA Astrophysics Data System (ADS)

Gubernatis, James

2014-03-01

A common computational task is solving a set of ordinary differential equations (o.d.e.'s). A little known theorem says that the solution of any set of o.d.e.'s is exactly solved by the expectation value over a set of arbitary Poisson processes of a particular function of the elements of the matrix that defines the o.d.e.'s. The theorem thus provides a new starting point to develop real and imaginary-time continous-time solvers for quantum Monte Carlo algorithms, and several simple observations enable various quantum Monte Carlo techniques and variance reduction methods to transfer to a new context. I will state the theorem, note a transformation to a very simple computational scheme, and illustrate the use of some techniques from the directed-loop algorithm in context of the wavefunction Monte Carlo method that is used to solve the Lindblad master equation for the dynamics of open quantum systems. I will end by noting that as the theorem does not depend on the source of the o.d.e.'s coming from quantum mechanics, it also enables the transfer of continuous-time methods from quantum Monte Carlo to the simulation of various classical equations of motion heretofore only solved deterministically.

Many-Body Localization and Thermalization in Quantum Statistical Mechanics

NASA Astrophysics Data System (ADS)

Nandkishore, Rahul; Huse, David A.

2015-03-01

We review some recent developments in the statistical mechanics of isolated quantum systems. We provide a brief introduction to quantum thermalization, paying particular attention to the eigenstate thermalization hypothesis (ETH) and the resulting single-eigenstate statistical mechanics. We then focus on a class of systems that fail to quantum thermalize and whose eigenstates violate the ETH: These are the many-body Anderson-localized systems; their long-time properties are not captured by the conventional ensembles of quantum statistical mechanics. These systems can forever locally remember information about their local initial conditions and are thus of interest for possibilities of storing quantum information. We discuss key features of many-body localization (MBL) and review a phenomenology of the MBL phase. Single-eigenstate statistical mechanics within the MBL phase reveal dynamically stable ordered phases, and phase transitions among them, that are invisible to equilibrium statistical mechanics and can occur at high energy and low spatial dimensionality, where equilibrium ordering is forbidden.

Nonlinear Riccati equations as a unifying link between linear quantum mechanics and other fields of physics

NASA Astrophysics Data System (ADS)

Schuch, Dieter

2014-04-01

Theoretical physics seems to be in a kind of schizophrenic state. Many phenomena in the observable macroscopic world obey nonlinear evolution equations, whereas the microscopic world is governed by quantum mechanics, a fundamental theory that is supposedly linear. In order to combine these two worlds in a common formalism, at least one of them must sacrifice one of its dogmas. I claim that linearity in quantum mechanics is not as essential as it apparently seems since quantum mechanics can be reformulated in terms of nonlinear Riccati equations. In a first step, it will be shown where complex Riccati equations appear in time-dependent quantum mechanics and how they can be treated and compared with similar space-dependent Riccati equations in supersymmetric quantum mechanics. Furthermore, the time-independent Schrödinger equation can also be rewritten as a complex Riccati equation. Finally, it will be shown that (real and complex) Riccati equations also appear in many other fields of physics, like statistical thermodynamics and cosmology.

Hierarchically-Driven Approach for Quantifying Fatigue Crack Initiation and Short Crack Growth Behavior in Aerospace Materials

DTIC Science & Technology

2016-08-31

crack initiation and SCG mechanisms (initiation and growth versus resistance). 2. Final summary Here, we present a hierarchical form of multiscale...prismatic faults in -Ti: A combined quantum mechanics /molecular mechanics study 2. Nano-indentation and slip transfer (critical in understanding crack...initiation) 3. An extended-finite element framework (XFEM) to study SCG mechanisms 4. Atomistic methods to develop a grain and twin boundaries database

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

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.

Measurements of entanglement over a kilometric distance to test superluminal models of Quantum Mechanics: preliminary results.

NASA Astrophysics Data System (ADS)

Cocciaro, B.; Faetti, S.; Fronzoni, L.

2017-08-01

As shown in the EPR paper (Einstein, Podolsky e Rosen, 1935), Quantum Mechanics is a non-local Theory. The Bell theorem and the successive experiments ruled out the possibility of explaining quantum correlations using only local hidden variables models. Some authors suggested that quantum correlations could be due to superluminal communications that propagate isotropically with velocity vt > c in a preferred reference frame. For finite values of vt and in some special cases, Quantum Mechanics and superluminal models lead to different predictions. So far, no deviations from the predictions of Quantum Mechanics have been detected and only lower bounds for the superluminal velocities vt have been established. Here we describe a new experiment that increases the maximum detectable superluminal velocities and we give some preliminary results.

Is a description deeper than the quantum one possible?

NASA Astrophysics Data System (ADS)

Ghirardi, GianCarlo; Romano, Raffaele

2014-12-01

Recently, it has been argued that quantum mechanics is a complete theory, and that different quantum states do necessarily correspond to different elements of reality, under the assumptions that quantum mechanics is correct and that measurement settings can be freely chosen. In this work, we prove that this result is a consequence of an unnecessarily strong mathematical expression of the free choice assumption, which embodies more conditions than explicitly stated. The issues of the completeness of quantum mechanics, and of the interpretation of the state vector, are by no means resolved. Taking this perspective, we describe how the recently introduced class of crypto-nonlocal hidden variables theories can be used to characterize the maximal possible departure from quantum mechanics, when the system consists of a pair of qubits.

"A dedicated missionary". Charles Galton Darwin and the new quantum mechanics in Britain

NASA Astrophysics Data System (ADS)

Navarro, Jaume

In this paper I discuss the work on quantum physics and wave mechanics by Charles Galton Darwin, a Cambridge wrangler of the last generation, as a case study to better understand the early reception of quantum physics in Britain. I argue that his proposal in the early 1920s to abandon the strict conservation of energy, as well as his enthusiastic embracement of wave mechanics at the end of the decade, can be easily understood by tracing his ontological and epistemological commitments to his early training in the Cambridge Mathematical Tripos. I also suggest that Darwin's work cannot be neglected in a study of quantum physics in Britain, since he was one of very few fellows of the Royal Society able to judge and explain quantum physics and quantum mechanics.

Quantum mechanical generalized phase-shift approach to atom-surface scattering: a Feshbach projection approach to dealing with closed channel effects.

PubMed

Maji, Kaushik; Kouri, Donald J

2011-03-28

We have developed a new method for solving quantum dynamical scattering problems, using the time-independent Schrödinger equation (TISE), based on a novel method to generalize a "one-way" quantum mechanical wave equation, impose correct boundary conditions, and eliminate exponentially growing closed channel solutions. The approach is readily parallelized to achieve approximate N(2) scaling, where N is the number of coupled equations. The full two-way nature of the TISE is included while propagating the wave function in the scattering variable and the full S-matrix is obtained. The new algorithm is based on a "Modified Cayley" operator splitting approach, generalizing earlier work where the method was applied to the time-dependent Schrödinger equation. All scattering variable propagation approaches to solving the TISE involve solving a Helmholtz-type equation, and for more than one degree of freedom, these are notoriously ill-behaved, due to the unavoidable presence of exponentially growing contributions to the numerical solution. Traditionally, the method used to eliminate exponential growth has posed a major obstacle to the full parallelization of such propagation algorithms. We stabilize by using the Feshbach projection operator technique to remove all the nonphysical exponentially growing closed channels, while retaining all of the propagating open channel components, as well as exponentially decaying closed channel components.

Reaction mechanism of Ru(II) piano-stool complexes: umbrella sampling QM/MM MD study.

PubMed

Futera, Zdeněk; Burda, Jaroslav V

2014-07-15

Biologically relevant interactions of piano-stool ruthenium(II) complexes with ds-DNA are studied in this article by hybrid quantum mechanics-molecular mechanics (QM/MM) computational technique. The whole reaction mechanism is divided into three phases: (i) hydration of the [Ru(II) (η(6) -benzene)(en)Cl](+) complex, (ii) monoadduct formation between the resulting aqua-Ru(II) complex and N7 position of one of the guanines in the ds-DNA oligomer, and (iii) formation of the intrastrand Ru(II) bridge (cross-link) between two adjacent guanines. Free energy profiles of all the reactions are explored by QM/MM MD umbrella sampling approach where the Ru(II) complex and two guanines represent a quantum core, which is described by density functional theory methods. The combined QM/MM scheme is realized by our own software, which was developed to couple several quantum chemical programs (in this study Gaussian 09) and Amber 11 package. Calculated free energy barriers of the both ruthenium hydration and Ru(II)-N7(G) DNA binding process are in good agreement with experimentally measured rate constants. Then, this method was used to study the possibility of cross-link formation. One feasible pathway leading to Ru(II) guanine-guanine cross-link with synchronous releasing of the benzene ligand is predicted. The cross-linking is an exergonic process with the energy barrier lower than for the monoadduct reaction of Ru(II) complex with ds-DNA. Copyright © 2014 Wiley Periodicals, Inc.

Quantum vs Classical Mechanics for a 'Simple' Dissociation Reaction. Should They Give the Same Results?

NASA Astrophysics Data System (ADS)

Holloway, Stephen

1997-03-01

When performing molecular dynamical simulations on light systems at low energies, there is always the risk of producing data that bear no similarity to experiment. Indeed, John Barker himself was particularly anxious about treating Ar scattering from surfaces using classical mechanics where it had been shown experimentally in his own lab that diffraction occurs. In such cases, the correct procedure is probably to play the trump card "... well of course, quantum effects will modify this so that....." and retire gracefully. For our particular interests, the tables are turned in that we are interested in gas-surface dynamical studies for highly quantized systems, but would be interested to know when it is possible to use classical mechanics in order that a greater dimensionality might be treated. For molecular dissociation and scattering, it has been oft quoted that the greater the number of degrees of freedom, the more appropriate is classical mechanics, primarily because of the mass averaging over the quantized dimensions. Is this true? We have been investigating the dissociation of hydrogen molecules at surfaces and in this talk I will present quantum results for dissociation and scattering, along with a novel method for their interpretation based upon adiabatic potential energy surfaces. Comparison with classical calculations will be made and conclusions drawn. a novel method for their interpretation based upon adiabatic potential energy surfaces

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).

Prediction and Repetition in Quantum Mechanics: The EPR Experiment and Quantum Probability

NASA Astrophysics Data System (ADS)

Plotnitsky, Arkady

2007-02-01

The article considers the implications of the experiment of A. Einstein, B. Podolsky, and N. Rosen (EPR), and of the exchange (concerning this experiment) between EPR and Bohr concerning the incompleteness, or else nonlocality, of quantum mechanics for our understanding of quantum phenomena and quantum probability. The article specifically argues that in the case of quantum phenomena, including those involved in the experiments of the EPR type, the probabilistic considerations are important even when the predictions concerned can be made with certainty, due to the impossibility, in general, to repeat any given quantum experiment with the same outcome. The article argue that this fact, not properly considered or taken into account by EPR, makes it difficult and ultimately impossible to sustain their argument, which it is consistent with Bohr's counterargument to EPR and with his view of quantum phenomena and quantum mechanics.

Study of optimum methods of optical communication

NASA Technical Reports Server (NTRS)

Harger, R. O.

1972-01-01

Optimum methods of optical communication accounting for the effects of the turbulent atmosphere and quantum mechanics, both by the semi-classical method and the full-fledged quantum theoretical model are described. A concerted effort to apply the techniques of communication theory to the novel problems of optical communication by a careful study of realistic models and their statistical descriptions, the finding of appropriate optimum structures and the calculation of their performance and, insofar as possible, comparing them to conventional and other suboptimal systems are discussed. In this unified way the bounds on performance and the structure of optimum communication systems for transmission of information, imaging, tracking, and estimation can be determined for optical channels.

A simple fluorescence quenching method for berberine determination using water-soluble CdTe quantum dots as probes

NASA Astrophysics Data System (ADS)

Cao, Ming; Liu, Meigui; Cao, Chun; Xia, Yunsheng; Bao, Linjun; Jin, Yingqiong; Yang, Song; Zhu, Changqing

2010-03-01

A novel method for the determination of berberine has been developed based on quenching of the fluorescence of thioglycolic acid-capped CdTe quantum dots (TGA-CdTe QDs) by berberine in aqueous solutions. Under optimum conditions, the relative fluorescence intensity was linearly proportional to the concentration of berberine between 2.5 × 10 -8 and 8.0 × 10 -6 mol L -1 with a detection limit of 6.0 × 10 -9 mol L -1. The method has been applied to the determination of berberine in real samples, and satisfactory results were obtained. The mechanism of the proposed reaction was also discussed.

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

NASA Astrophysics Data System (ADS)

Fearn, H.

2016-01-01

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

Quantum biological channel modeling and capacity calculation.

PubMed

Djordjevic, Ivan B

2012-12-10

Quantum mechanics has an important role in photosynthesis, magnetoreception, and evolution. There were many attempts in an effort to explain the structure of genetic code and transfer of information from DNA to protein by using the concepts of quantum mechanics. The existing biological quantum channel models are not sufficiently general to incorporate all relevant contributions responsible for imperfect protein synthesis. Moreover, the problem of determination of quantum biological channel capacity is still an open problem. To solve these problems, we construct the operator-sum representation of biological channel based on codon basekets (basis vectors), and determine the quantum channel model suitable for study of the quantum biological channel capacity and beyond. The transcription process, DNA point mutations, insertions, deletions, and translation are interpreted as the quantum noise processes. The various types of quantum errors are classified into several broad categories: (i) storage errors that occur in DNA itself as it represents an imperfect storage of genetic information, (ii) replication errors introduced during DNA replication process, (iii) transcription errors introduced during DNA to mRNA transcription, and (iv) translation errors introduced during the translation process. By using this model, we determine the biological quantum channel capacity and compare it against corresponding classical biological channel capacity. We demonstrate that the quantum biological channel capacity is higher than the classical one, for a coherent quantum channel model, suggesting that quantum effects have an important role in biological systems. The proposed model is of crucial importance towards future study of quantum DNA error correction, developing quantum mechanical model of aging, developing the quantum mechanical models for tumors/cancer, and study of intracellular dynamics in general.

The Nature of the Chemical Bond--1990.

ERIC Educational Resources Information Center

Ogilvie, J. F.

1990-01-01

Three aspects of quantum mechanics in modern chemistry are stressed: the fundamental structure of quantum mechanics as a basis of chemical applications, the relationship of quantum mechanics to atomic and molecular structure, and the consequent implications for chemical education. A list of 64 references is included. (CW)

Quantum Mechanics for Everyone: Hands-On Activities Integrated with Technology.

ERIC Educational Resources Information Center

Zollman, Dean A.; Rebello, N. Sanjay; Hogg, Kirsten

2002-01-01

Explains a hands-on approach to teaching quantum mechanics that challenges the belief shared by many physics instructors that quantum mechanics is a very abstract subject that cannot be understood until students have learned much of the classical physics. (Contains 23 references.) (Author/YDS)

Quantum turbulence and correlations in Bose-Einstein condensate collisions

NASA Astrophysics Data System (ADS)

Norrie, A. A.; Ballagh, R. J.; Gardiner, C. W.

2006-04-01

We investigate numerically simulated collisions between experimentally realistic Bose-Einstein condensate wave packets, within a regime where highly populated scattering haloes are formed. The theoretical basis for this work is the truncated Wigner method, for which we present a detailed derivation, paying particular attention to its validity regime for colliding condensates. This paper is an extension of our previous Letter [A. A. Norrie, R. J. Ballagh, and C. W. Gardiner, Phys. Rev. Lett. 94, 040401 (2005)], and we investigate both single-trajectory solutions, which reveal the presence of quantum turbulence in the scattering halo, and ensembles of trajectories, which we use to calculate quantum-mechanical correlation functions of the field.

[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.

BOOK REVIEW: The Quantum Mechanics Solver: How to Apply Quantum Theory to Modern Physics, 2nd edition

NASA Astrophysics Data System (ADS)

Robbin, J. M.

2007-07-01

he hallmark of a good book of problems is that it allows you to become acquainted with an unfamiliar topic quickly and efficiently. The Quantum Mechanics Solver fits this description admirably. The book contains 27 problems based mainly on recent experimental developments, including neutrino oscillations, tests of Bell's inequality, Bose Einstein condensates, and laser cooling and trapping of atoms, to name a few. Unlike many collections, in which problems are designed around a particular mathematical method, here each problem is devoted to a small group of phenomena or experiments. Most problems contain experimental data from the literature, and readers are asked to estimate parameters from the data, or compare theory to experiment, or both. Standard techniques (e.g., degenerate perturbation theory, addition of angular momentum, asymptotics of special functions) are introduced only as they are needed. The style is closer to a non-specialist seminar rather than an undergraduate lecture. The physical models are kept simple; the emphasis is on cultivating conceptual and qualitative understanding (although in many of the problems, the simple models fit the data quite well). Some less familiar theoretical techniques are introduced, e.g. a variational method for lower (not upper) bounds on ground-state energies for many-body systems with two-body interactions, which is then used to derive a surprisingly accurate relation between baryon and meson masses. The exposition is succinct but clear; the solutions can be read as worked examples if you don't want to do the problems yourself. Many problems have additional discussion on limitations and extensions of the theory, or further applications outside physics (e.g., the accuracy of GPS positioning in connection with atomic clocks; proton and ion tumor therapies in connection with the Bethe Bloch formula for charged particles in solids). The problems use mainly non-relativistic quantum mechanics and are organised into three sections: Elementary Particles, Nuclei and Atoms; Quantum Entanglement and Measurement; and Complex Systems. The coverage is not comprehensive; there is little on scattering theory, for example, and some areas of recent interest, such as topological aspects of quantum mechanics and semiclassics, are not included. The problems are based on examination questions given at the École Polytechnique in the last 15 years. The book is accessible to undergraduates, but working physicists should find it a delight.

Multiple exciton generation in cluster-free alloy Cd(x)Hg(1-x)Te colloidal quantum dots synthesized in water.

PubMed

Kershaw, Stephen V; Kalytchuk, Sergii; Zhovtiuk, Olga; Shen, Qing; Oshima, Takuya; Yindeesuk, Witoon; Toyoda, Taro; Rogach, Andrey L

2014-12-21

A number of different composition CdxHg1-xTe alloy quantum dots have been synthesized using a modified aqueous synthesis and ion exchange method. The benefits of good stoichiometric control and high emission quantum yield were retained whilst also ensuring that the tendency to form gel-like clusters and adsorb excess cations in the stabilizing ligand shells was mitigated using a sequestering method to remove excess ionic material during and after the synthesis. This was highly desirable for ultrafast carrier dynamics measurements, avoiding strong photocharging effects which may mask fundamental carrier signals. Transient grating measurements revealed a composition dependent carrier multiplication process which competes with phonon mediated carrier cooling to deplete the initial hot carrier population. The interplay between these two mechanisms is strongly dependent on the electron effective mass which in these alloys has a marked composition dependence and may be considerably lower than the hole effective mass. For a composition x = 0.52 we measured a maximum carrier multiplication quantum yield of 199 ± 19% with pump photon energy 3 times the bandgap energy, Eg, whilst the threshold energy is calculated to be just 2.15Eg. There is some evidence to suggest an impact ionization process analogous to the inverse Auger S mechanism seen in bulk CdxHg1-xTe.

Some foundational aspects of quantum computers and quantum robots.

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

Benioff, P.; Physics

1998-01-01

This paper addresses foundational issues related to quantum computing. The need for a universally valid theory such as quantum mechanics to describe to some extent its own validation is noted. This includes quantum mechanical descriptions of systems that do theoretical calculations (i.e. quantum computers) and systems that perform experiments. Quantum robots interacting with an environment are a small first step in this direction. Quantum robots are described here as mobile quantum systems with on-board quantum computers that interact with environments. Included are discussions on the carrying out of tasks and the division of tasks into computation and action phases. Specificmore » models based on quantum Turing machines are described. Differences and similarities between quantum robots plus environments and quantum computers are discussed.« less

The quantum Zeno effect in double well tunnelling

NASA Astrophysics Data System (ADS)

Lerner, L.

2018-05-01

Measurement lies at the heart of quantum theory, and introductory textbooks in quantum mechanics cover the measurement problem in topics such as the Schrödinger’s cat thought experiment, the EPR problem, and the quantum Zeno effect (QZE). In this article we present a new treatment of the QZE suitable for undergraduate students, for the case of a particle tunnelling between two wells while being observed in one of the wells. The analysis shows that as the observation rate increases, the tunnelling rate tends towards zero, in accordance with Zeno’s maxim ‘a watched pot never boils’. The method relies on decoherence theory, which replaces aspects of quantum collapse by the Schrödinger evolution of an open system, and its recently simplified treatment for undergraduates. Our presentation uses concepts familiar to undergraduate students, so that calculations involving many-body theory and the formal properties of the density matrix are avoided.

Elucidating reaction mechanisms on quantum computers.

PubMed

Reiher, Markus; Wiebe, Nathan; Svore, Krysta M; Wecker, Dave; Troyer, Matthias

2017-07-18

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources.

Elucidating reaction mechanisms on quantum computers

PubMed Central

Reiher, Markus; Wiebe, Nathan; Svore, Krysta M.; Wecker, Dave; Troyer, Matthias

2017-01-01

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources. PMID:28674011

Elucidating reaction mechanisms on quantum computers

NASA Astrophysics Data System (ADS)

Reiher, Markus; Wiebe, Nathan; Svore, Krysta M.; Wecker, Dave; Troyer, Matthias

2017-07-01

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources.

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.

Pseudospectra in non-Hermitian quantum mechanics

NASA Astrophysics Data System (ADS)

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

2015-10-01

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

Categorization of Quantum Mechanics Problems by Professors and Students

ERIC Educational Resources Information Center

Lin, Shih-Yin; Singh, Chandralekha

2010-01-01

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

Developing and Evaluating Animations for Teaching Quantum Mechanics Concepts

ERIC Educational Resources Information Center

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

2010-01-01

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

Students' Conceptual Difficulties in Quantum Mechanics: Potential Well Problems

ERIC Educational Resources Information Center

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

2009-01-01

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

In Defense of a Heuristic Interpretation of Quantum Mechanics

ERIC Educational Resources Information Center

Healy, Eamonn F.

2010-01-01

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

Questioning quantum mechanics

NASA Astrophysics Data System (ADS)

Frappier, Mélanie

2018-03-01

A century after its inception, quantum mechanics continues to puzzle us with dead-and-alive cats, waves "collapsing" into particles, and "spooky action at a distance." In his first book, What Is Real?, science writer and astrophysicist Adam Becker sets out to explore why the physics community is still arguing today about quantum mechanics's true meaning.

Students' Epistemological Framing in Quantum Mechanics Problem Solving

ERIC Educational Resources Information Center

Modir, Bahar; Thompson, John D.; Sayre, Eleanor C.

2017-01-01

Students' difficulties in quantum mechanics may be the result of unproductive framing and not a fundamental inability to solve the problems or misconceptions about physics content. We observed groups of students solving quantum mechanics problems in an upper-division physics course. Using the lens of epistemological framing, we investigated four…

Exploring the boundaries of quantum mechanics: advances in satellite quantum communications.

PubMed

Agnesi, Costantino; Vedovato, Francesco; Schiavon, Matteo; Dequal, Daniele; Calderaro, Luca; Tomasin, Marco; Marangon, Davide G; Stanco, Andrea; Luceri, Vincenza; Bianco, Giuseppe; Vallone, Giuseppe; Villoresi, Paolo

2018-07-13

Recent interest in quantum communications has stimulated great technological progress in satellite quantum technologies. These advances have rendered the aforesaid technologies mature enough to support the realization of experiments that test the foundations of quantum theory at unprecedented scales and in the unexplored space environment. Such experiments, in fact, could explore the boundaries of quantum theory and may provide new insights to investigate phenomena where gravity affects quantum objects. Here, we review recent results in satellite quantum communications and discuss possible phenomena that could be observable with current technologies. Furthermore, stressing the fact that space represents an incredible resource to realize new experiments aimed at highlighting some physical effects, we challenge the community to propose new experiments that unveil the interplay between quantum mechanics and gravity that could be realizable in the near future.This article is part of a discussion meeting issue 'Foundations of quantum mechanics and their impact on contemporary society'. © 2018 The Author(s).

The actual content of quantum theoretical kinematics and mechanics

NASA Technical Reports Server (NTRS)

Heisenberg, W.

1983-01-01

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

A General No-Cloning Theorem for an infinite Multiverse

NASA Astrophysics Data System (ADS)

Gauthier, Yvon

2013-10-01

In this paper, I formulate a general no-cloning theorem which covers the quantum-mechanical and the theoretical quantum information cases as well as the cosmological multiverse theory. However, the main argument is topological and does not involve the peculiar copier devices of the quantum-mechanical and information-theoretic approaches to the no-cloning thesis. It is shown that a combinatorial set-theoretic treatment of the mathematical and physical spacetime continuum in cosmological or quantum-mechanical terms forbids an infinite (countable or uncountable) number of exact copies of finite elements (states) in the uncountable multiverse cosmology. The historical background draws on ideas from Weyl to Conway and Kochen on the free will theorem in quantum mechanics.

Philosophical Concepts in Physics

NASA Astrophysics Data System (ADS)

Cushing, James T.

1998-01-01

Preface; Part I. The Scientific Enterprise: 1. Ways of knowing; 2. Aristotle and Francis Bacon; 3. Science and metaphysics; Part II. Ancient and Modern Models of the Universe: 4. Observational astronomy and the Ptolemaic model; 5. The Copernican model and Kepler's laws; 6. Galileo on motion; Part III. The Newtonian Universe: 7. Newton's Principia; 8. Newton's law of universal gravitation; 9. Some old questions revisited; Part IV. A Perspective: 10. Galileo's Letter to the Grand Duchess; 11. An overarching Newtonian framework; 12. A view of the world based on science: determinism; Part V. Mechanical Versus Electrodynamical World Views: 13. Models of the aether; 14. Maxwell's theory; 15. The Kaufmann experiments; Part VI. The Theory of Relativity: 16. The background to and essentials of special relativity; 17. Further logical consequences of Einstein's postulates; 18. General relativity and the expanding universe; Part VII. The Quantum World and the Completeness of Quantum Mechanics: 19. The road to quantum mechanics; 20. 'Copenhage' quantum mechanics; 21. Is quantum mechanics complete?; Part VIII. Some Philosophical Lessons from Quantum Mechanics: 22. The EPR paper and Bell's theorem; 23. An alternative version of quantum mechanics; 24. An essential role for historical contingency?; Part IX. A Retrospective: 25. The goals of science and the status of its knowledge; Notes; General references; Bibliography; Author index; Subject index.

How to (properly) strengthen Bell's theorem using counterfactuals

NASA Astrophysics Data System (ADS)

Bigaj, Tomasz

Bell's theorem in its standard version demonstrates that the joint assumptions of the hidden-variable hypothesis and the principle of local causation lead to a conflict with quantum-mechanical predictions. In his latest counterfactual strengthening of Bell's theorem, Stapp attempts to prove that the locality assumption itself contradicts the quantum-mechanical predictions in the Hardy case. His method relies on constructing a complex, non-truth functional formula which consists of statements about measurements and outcomes in some region R, and whose truth value depends on the selection of a measurement setting in a space-like separated location L. Stapp argues that this fact shows that the information about the measurement selection made in L has to be present in R. I give detailed reasons why this conclusion can and should be resisted. Next I correct and formalize an informal argument by Shimony and Stein showing that the locality condition coupled with Einstein's criterion of reality is inconsistent with quantum-mechanical predictions. I discuss the possibility of avoiding the inconsistency by rejecting Einstein's criterion rather than the locality assumption.

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.