Automated chemical kinetic modeling via hybrid reactive molecular dynamics and quantum chemistry simulations.

Science.gov (United States)

Döntgen, Malte; Schmalz, Felix; Kopp, Wassja A; Kröger, Leif C; Leonhard, Kai

2018-06-13

An automated scheme for obtaining chemical kinetic models from scratch using reactive molecular dynamics and quantum chemistry simulations is presented. This methodology combines the phase space sampling of reactive molecular dynamics with the thermochemistry and kinetics prediction capabilities of quantum mechanics. This scheme provides the NASA polynomial and modified Arrhenius equation parameters for all species and reactions that are observed during the simulation and supplies them in the ChemKin format. The ab initio level of theory for predictions is easily exchangeable and the presently used G3MP2 level of theory is found to reliably reproduce hydrogen and methane oxidation thermochemistry and kinetics data. Chemical kinetic models obtained with this approach are ready-to-use for, e.g., ignition delay time simulations, as shown for hydrogen combustion. The presented extension of the ChemTraYzer approach can be used as a basis for methodologically advancing chemical kinetic modeling schemes and as a black-box approach to generate chemical kinetic models.

Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry.

Science.gov (United States)

Rappoport, Dmitrij; Galvin, Cooper J; Zubarev, Dmitry Yu; Aspuru-Guzik, Alán

2014-03-11

While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for modeling complex structures and large-scale chemical systems. Here, we present a heuristics-aided quantum chemical methodology applicable to complex chemical reaction networks such as those arising in cell metabolism and prebiotic chemistry. Chemical heuristics offer an expedient way of traversing high-dimensional reactive potential energy surfaces and are combined here with quantum chemical structure optimizations, which yield the structures and energies of the reaction intermediates and products. Application of heuristics-aided quantum chemical methodology to the formose reaction reproduces the experimentally observed reaction products, major reaction pathways, and autocatalytic cycles.

Representation Theory of Algebraic Groups and Quantum Groups

CERN Document Server

Gyoja, A; Shinoda, K-I; Shoji, T; Tanisaki, Toshiyuki

2010-01-01

Invited articles by top notch expertsFocus is on topics in representation theory of algebraic groups and quantum groupsOf interest to graduate students and researchers in representation theory, group theory, algebraic geometry, quantum theory and math physics

A group theoretic approach to quantum information

CERN Document Server

Hayashi, Masahito

2017-01-01

This textbook is the first one addressing quantum information from the viewpoint of group symmetry. Quantum systems have a group symmetrical structure. This structure enables to handle systematically quantum information processing. However, there is no other textbook focusing on group symmetry for quantum information although there exist many textbooks for group representation. After the mathematical preparation of quantum information, this book discusses quantum entanglement and its quantification by using group symmetry. Group symmetry drastically simplifies the calculation of several entanglement measures although their calculations are usually very difficult to handle. This book treats optimal information processes including quantum state estimation, quantum state cloning, estimation of group action and quantum channel etc. Usually it is very difficult to derive the optimal quantum information processes without asymptotic setting of these topics. However, group symmetry allows to derive these optimal solu...

Quantum groups, orthogonal polynomials and applications to some dynamical systems; Groupes quantiques, polynomes orthogonaux et applications a quelques systemes dynamiques

Energy Technology Data Exchange (ETDEWEB)

Campigotto, C

1993-12-01

The first part is concerned with the introduction of quantum groups as an extension of Lie groups. In particular, we study the case of unitary enveloping algebras in dimension 2. We then connect the quantum group formalism to the construction of g CGC recurrent relations. In addition, we construct g-deformed Krawtchouck and Meixner orthogonal polynomials and list their respective main characteristics. The second part deals with some dynamical systems from a classical, a quantum and a gp-analogue point of view. We investigate the Coulomb Kepler system by using the canonical namical systems which contain as special cases some interesting systems for nuclear of atomic physics and for quantum chemistry, such as the Hartmann system, the ring-shaped oscillator, the Smarodinsky-Winternitz system, the Aharonov-Bohen system and the dyania of Dirac and Schroedinger. (author). 291 refs.

Differential calculus on quantum spaces and quantum groups

International Nuclear Information System (INIS)

Zumino, B.

1992-01-01

A review of recent developments in the quantum differential calculus. The quantum group GL q (n) is treated by considering it as a particular quantum space. Functions on SL q (n) are defined as a subclass of functions on GL q (n). The case of SO q (n) is also briefly considered. These notes cover part of a lecture given at the XIX International Conference on Group Theoretic Methods in Physics, Salamanca, Spain 1992

Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculations

Science.gov (United States)

Abdelsalam, Hazem; Elhaes, Hanan; Ibrahim, Medhat A.

2018-03-01

The energy gap and dipole moment of chemically functionalized graphene quantum dots are investigated by density functional theory. The energy gap can be tuned through edge passivation by different elements or groups. Edge passivation by oxygen considerably decreases the energy gap in hexagonal nanodots. Edge states in triangular quantum dots can also be manipulated by passivation with fluorine. The dipole moment depends on: (a) shape and edge termination of the quantum dot, (b) attached group, and (c) position to which the groups are attached. Depending on the position of attached groups, the total dipole can be increased, decreased, or eliminated.

Non-standard quantum groups and superization

Energy Technology Data Exchange (ETDEWEB)

Majid, S. [Cambridge Univ. (United Kingdom). Dept. of Applied Mathematics and Theoretical Physics (DAMTP); Rodriguez-Plaza, M.J. [Nationaal Inst. voor Kernfysica en Hoge-Energiefysica (NIKHEF), Amsterdam (Netherlands). Sectie H

1995-12-31

We obtain the universal R-matrix of the non-standard quantum group associated to the Alexander-Conway knot polynomial. We show further that this nonstandard quantum group is related to the super-quantum group U{sub q}gl(1 vertical stroke 1) by a general process of superization, which we describe. We also study a twisted variant of this non-standard quantum group and obtain, as a result, a twisted version uf U{sub q}gl(1 vertical stroke 1) as a q-supersymmetry of the exterior differential calculus of any quantum plane of Hecke type, acting by mixing the bosonic x{sub i} co-ordinates and the forms dx{sub i}. (orig.).

Circuit-extension handshakes for Tor achieving forward secrecy in a quantum world

Directory of Open Access Journals (Sweden)

Schanck John M.

2016-10-01

Full Text Available We propose a circuit extension handshake for Tor that is forward secure against adversaries who gain quantum computing capabilities after session negotiation. In doing so, we refine the notion of an authenticated and confidential channel establishment (ACCE protocol and define pre-quantum, transitional, and post-quantum ACCE security. These new definitions reflect the types of adversaries that a protocol might be designed to resist. We prove that, with some small modifications, the currently deployed Tor circuit extension handshake, ntor, provides pre-quantum ACCE security. We then prove that our new protocol, when instantiated with a post-quantum key encapsulation mechanism, achieves the stronger notion of transitional ACCE security. Finally, we instantiate our protocol with NTRU-Encrypt and provide a performance comparison between ntor, our proposal, and the recent design of Ghosh and Kate.

Quantum dressing orbits on compact groups

Energy Technology Data Exchange (ETDEWEB)

Jurco, B. (Technische Univ. Clausthal, Clausthal-Zellerfeld (Germany). Sommerfeld Inst.); Stovicek, P. (Prague Univ. (Czechoslovakia). Dept. of Mathematics)

1993-02-01

The quantum double is shown to imply the dressing transformation on quantum compact groups and the quantum Iwasawa decomposition in the general case. Quantum dressing orbits are describing explicitly as *-algebras. The dual coalgebras consisting of differential operators are related to the quantum Weyl elements. Besides, the differential geometry on a quantum leaf allows a remarkably simple construction of irreducible *-representations of the algebras of quantum functions. Representation spaces then consist of analytic functions on classical phase spaces. These representations are also interpreted in the framework of quantization in the spirit of Berezin applied to symplectic leaves on classical compact groups. Convenient 'coherent states' are introduced and a correspondence between classical and quantum observables is given. (orig.).

Quantum dressing orbits on compact groups

International Nuclear Information System (INIS)

Jurco, B.; Stovicek, P.

1993-01-01

The quantum double is shown to imply the dressing transformation on quantum compact groups and the quantum Iwasawa decomposition in the general case. Quantum dressing orbits are describing explicitly as *-algebras. The dual coalgebras consisting of differential operators are related to the quantum Weyl elements. Besides, the differential geometry on a quantum leaf allows a remarkably simple construction of irreducible *-representations of the algebras of quantum functions. Representation spaces then consist of analytic functions on classical phase spaces. These representations are also interpreted in the framework of quantization in the spirit of Berezin applied to symplectic leaves on classical compact groups. Convenient 'coherent states' are introduced and a correspondence between classical and quantum observables is given. (orig.)

Quantum mechanical tunneling in chemical physics

CERN Document Server

Nakamura, Hiroki

2016-01-01

Quantum mechanical tunneling plays important roles in a wide range of natural sciences, from nuclear and solid-state physics to proton transfer and chemical reactions in chemistry and biology. Responding to the need for further understanding of multidimensional tunneling, the authors have recently developed practical methods that can be applied to multidimensional systems. Quantum Mechanical Tunneling in Chemical Physics presents basic theories, as well as original ones developed by the authors. It also provides methodologies and numerical applications to real molecular systems. The book offers information so readers can understand the basic concepts and dynamics of multidimensional tunneling phenomena and use the described methods for various molecular spectroscopy and chemical dynamics problems. The text focuses on three tunneling phenomena: (1) energy splitting, or tunneling splitting, in symmetric double well potential, (2) decay of metastable state through tunneling, and (3) tunneling effects in chemical...

Quantum groups, quantum categories and quantum field theory

CERN Document Server

Fröhlich, Jürg

1993-01-01

This book reviews recent results on low-dimensional quantum field theories and their connection with quantum group theory and the theory of braided, balanced tensor categories. It presents detailed, mathematically precise introductions to these subjects and then continues with new results. Among the main results are a detailed analysis of the representation theory of U (sl ), for q a primitive root of unity, and a semi-simple quotient thereof, a classfication of braided tensor categories generated by an object of q-dimension less than two, and an application of these results to the theory of sectors in algebraic quantum field theory. This clarifies the notion of "quantized symmetries" in quantum fieldtheory. The reader is expected to be familiar with basic notions and resultsin algebra. The book is intended for research mathematicians, mathematical physicists and graduate students.

A group signature scheme based on quantum teleportation

International Nuclear Information System (INIS)

Wen Xiaojun; Tian Yuan; Ji Liping; Niu Xiamu

2010-01-01

In this paper, we present a group signature scheme using quantum teleportation. Different from classical group signature and current quantum signature schemes, which could only deliver either group signature or unconditional security, our scheme guarantees both by adopting quantum key preparation, quantum encryption algorithm and quantum teleportation. Security analysis proved that our scheme has the characteristics of group signature, non-counterfeit, non-disavowal, blindness and traceability. Our quantum group signature scheme has a foreseeable application in the e-payment system, e-government, e-business, etc.

A group signature scheme based on quantum teleportation

Energy Technology Data Exchange (ETDEWEB)

Wen Xiaojun; Tian Yuan; Ji Liping; Niu Xiamu, E-mail: wxjun36@gmail.co [Information Countermeasure Technique Research Institute, Harbin Institute of Technology, Harbin 150001 (China)

2010-05-01

In this paper, we present a group signature scheme using quantum teleportation. Different from classical group signature and current quantum signature schemes, which could only deliver either group signature or unconditional security, our scheme guarantees both by adopting quantum key preparation, quantum encryption algorithm and quantum teleportation. Security analysis proved that our scheme has the characteristics of group signature, non-counterfeit, non-disavowal, blindness and traceability. Our quantum group signature scheme has a foreseeable application in the e-payment system, e-government, e-business, etc.

Quantum Secure Group Communication.

Science.gov (United States)

Li, Zheng-Hong; Zubairy, M Suhail; Al-Amri, M

2018-03-01

We propose a quantum secure group communication protocol for the purpose of sharing the same message among multiple authorized users. Our protocol can remove the need for key management that is needed for the quantum network built on quantum key distribution. Comparing with the secure quantum network based on BB84, we show our protocol is more efficient and securer. Particularly, in the security analysis, we introduce a new way of attack, i.e., the counterfactual quantum attack, which can steal information by "invisible" photons. This invisible photon can reveal a single-photon detector in the photon path without triggering the detector. Moreover, the photon can identify phase operations applied to itself, thereby stealing information. To defeat this counterfactual quantum attack, we propose a quantum multi-user authorization system. It allows us to precisely control the communication time so that the attack can not be completed in time.

Chemical dynamics in the gas phase: Time-dependent quantum mechanics of chemical reactions

Energy Technology Data Exchange (ETDEWEB)

Gray, S.K. [Argonne National Laboratory, IL (United States)

1993-12-01

A major goal of this research is to obtain an understanding of the molecular reaction dynamics of three and four atom chemical reactions using numerically accurate quantum dynamics. This work involves: (i) the development and/or improvement of accurate quantum mechanical methods for the calculation and analysis of the properties of chemical reactions (e.g., rate constants and product distributions), and (ii) the determination of accurate dynamical results for selected chemical systems, which allow one to compare directly with experiment, determine the reliability of the underlying potential energy surfaces, and test the validity of approximate theories. This research emphasizes the use of recently developed time-dependent quantum mechanical methods, i.e. wave packet methods.

Quantum chemical studies of estrogenic compounds

Science.gov (United States)

Quantum chemical methods are potent tools to provide information on the chemical structure and electronic properties of organic molecules. Modern computational chemistry methods have provided a great deal of insight into the binding of estrogenic compounds to estrogenic receptors (ER), an important ...

Symmetric extension of bipartite quantum states and its use in quantum key distribution with two-way postprocessing

Energy Technology Data Exchange (ETDEWEB)

Myhr, Geir Ove

2010-11-08

Just like we can divide the set of bipartite quantum states into separable states and entangled states, we can divide it into states with and without a symmetric extension. The states with a symmetric extension - which includes all the separable states - behave classically in many ways, while the states without a symmetric extension - which are all entangled - have the potential to exhibit quantum effects. The set of states with a symmetric extension is closed under local quantum operations assisted by one-way classical communication (1-LOCC) just like the set of separable states is closed under local operations assisted by two-way classical communication (LOCC). Because of this, states with a symmetric extension often play the same role in a one-way communication setting as the separable states play in a two-way communication setting. We show that any state with a symmetric extension can be decomposed into a convex combination of states that have a pure symmetric extension. A necessary condition for a state to have a pure symmetric extension is that the spectra of the local and global density matrices are equal. This condition is also sufficient for two qubits, but not for any larger systems. We present a conjectured necessary and sufficient condition for two-qubit states with a symmetric extension. Proofs are provided for some classes of states: rank-two states, states on the symmetric subspace, Bell-diagonal states and states that are invariant under S x S, where S is a phase gate. We also show how the symmetric extension problem for multi-qubit Bell-diagonal states can be simplified and the simplified problem implemented as a semidefinite program. Quantum key distribution protocols such as the six-state protocol and the BB84 protocol effectively gives Alice and Bob Bell-diagonal states that they measure in the standard basis to obtain a raw key which they may then process further to obtain a secret error-free key. When the raw key has a high error rate, the

Symmetric extension of bipartite quantum states and its use in quantum key distribution with two-way postprocessing

International Nuclear Information System (INIS)

Myhr, Geir Ove

2010-01-01

Just like we can divide the set of bipartite quantum states into separable states and entangled states, we can divide it into states with and without a symmetric extension. The states with a symmetric extension - which includes all the separable states - behave classically in many ways, while the states without a symmetric extension - which are all entangled - have the potential to exhibit quantum effects. The set of states with a symmetric extension is closed under local quantum operations assisted by one-way classical communication (1-LOCC) just like the set of separable states is closed under local operations assisted by two-way classical communication (LOCC). Because of this, states with a symmetric extension often play the same role in a one-way communication setting as the separable states play in a two-way communication setting. We show that any state with a symmetric extension can be decomposed into a convex combination of states that have a pure symmetric extension. A necessary condition for a state to have a pure symmetric extension is that the spectra of the local and global density matrices are equal. This condition is also sufficient for two qubits, but not for any larger systems. We present a conjectured necessary and sufficient condition for two-qubit states with a symmetric extension. Proofs are provided for some classes of states: rank-two states, states on the symmetric subspace, Bell-diagonal states and states that are invariant under S x S, where S is a phase gate. We also show how the symmetric extension problem for multi-qubit Bell-diagonal states can be simplified and the simplified problem implemented as a semidefinite program. Quantum key distribution protocols such as the six-state protocol and the BB84 protocol effectively gives Alice and Bob Bell-diagonal states that they measure in the standard basis to obtain a raw key which they may then process further to obtain a secret error-free key. When the raw key has a high error rate, the

Accurate quantum chemical calculations

Science.gov (United States)

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

1989-01-01

An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.

A Quantum Groups Primer

Science.gov (United States)

Majid, Shahn

2002-05-01

Here is a self-contained introduction to quantum groups as algebraic objects. Based on the author's lecture notes for the Part III pure mathematics course at Cambridge University, the book is suitable as a primary text for graduate courses in quantum groups or supplementary reading for modern courses in advanced algebra. The material assumes knowledge of basic and linear algebra. Some familiarity with semisimple Lie algebras would also be helpful. The volume is a primer for mathematicians but it will also be useful for mathematical physicists.

From field theory to quantum groups

CERN Document Server

Jancewicz, B

1996-01-01

Professor Jerzy Lukierski, an outstanding specialist in the domain of quantum groups, will reach on May 21, 1995 the age of sixty. This is a birthday volume dedicated to him. It assumes the form of a collection of papers on a wide range of topics in modern research area from theoretical high energy physics to mathematical physics. Various topics of quantum groups will be treated with a special emphasis. Quantum groups is nowadays a very fashionable subject both in mathematics and high energy physics.

Generalized quantum groups

International Nuclear Information System (INIS)

Leivo, H.P.

1992-01-01

The algebraic approach to quantum groups is generalized to include what may be called an anyonic symmetry, reflecting the appearance of phases more general than ±1 under transposition. (author). 6 refs

Invariant subsets under compact quantum group actions

OpenAIRE

Huang, Huichi

2012-01-01

We investigate compact quantum group actions on unital $C^*$-algebras by analyzing invariant subsets and invariant states. In particular, we come up with the concept of compact quantum group orbits and use it to show that countable compact metrizable spaces with infinitely many points are not quantum homogeneous spaces.

A quantum group structure in integrable conformal field theories

International Nuclear Information System (INIS)

Smit, D.J.

1990-01-01

We discuss a quantization prescription of the conformal algebras of a class of d=2 conformal field theories which are integrable. We first give a geometrical construction of certain extensions of the classical Virasoro algebra, known as classical W algebras, in which these algebras arise as the Lie algebra of the second Hamiltonian structure of a generalized Korteweg-de Vries hierarchy. This fact implies that the W algebras, obtained as a reduction with respect to the nilpotent subalgebras of the Kac-Moody algebra, describe the intergrability of a Toda field theory. Subsequently we determine the coadjoint operators of the W algebras, and relate these to classical Yang-Baxter matrices. The quantization of these algebras can be carried out using the concept of a so-called quantum group. We derive the condition under which the representations of these quantum groups admit a Hilbert space completion by exploring the relation with the braid group. Then we consider a modification of the Miura transformation which we use to define a quantum W algebra. This leads to an alternative interpretation of the coset construction for Kac-Moody algebras in terms of nonlinear integrable hierarchies. Subsequently we use the connection between the induced braid group representations and the representations of the mapping class group of Riemann surfaces to identify an action of the W algebras on the moduli space of stable curves, and we give the invariants of this action. This provides a generalization of the situation for the Virasoro algebra, where such an invariant is given by the so-called Mumford form which describes the partition function of the bosonic string. (orig.)

Quantum group of isometries in classical and noncommutative geometry

International Nuclear Information System (INIS)

Goswami, D.

2007-04-01

We formulate a quantum generalization of the notion of the group of Riemannian isometries for a compact Riemannian manifold, by introducing a natural notion of smooth and isometric action by a compact quantum group on a classical or noncommutative manifold described by spectral triples, and then proving the existence of a universal object (called the quantum isometry group) in the category of compact quantum groups acting smoothly and isometrically on a given (possibly noncommutative) manifold. Our formulation accommodates spectral triples which are not of type II. We give an explicit description of quantum isometry groups of commutative and noncommutative tori, and in this context, obtain the quantum double torus defined in [7] as the universal quantum group of holomorphic isometries of the noncommutative torus. (author)

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

Science.gov (United States)

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.

Quantum chemical approaches: semiempirical molecular orbital and hybrid quantum mechanical/molecular mechanical techniques.

Science.gov (United States)

Bryce, Richard A; Hillier, Ian H

2014-01-01

The use of computational quantum chemical methods to aid drug discovery is surveyed. An overview of the various computational models spanning ab initio, density function theory, semiempirical molecular orbital (MO), and hybrid quantum mechanical (QM)/molecular mechanical (MM) methods is given and their strengths and weaknesses are highlighted, focussing on the challenge of obtaining the accuracy essential for them to make a meaningful contribution to drug discovery. Particular attention is given to hybrid QM/MM and semiempirical MO methods which have the potential to yield the necessary accurate predictions of macromolecular structure and reactivity. These methods are shown to have advanced the study of many aspects of substrate-ligand interactions relevant to drug discovery. Thus, the successful parametrization of semiempirical MO methods and QM/MM methods can be used to model noncovalent substrate-protein interactions, and to lead to improved scoring functions. QM/MM methods can be used in crystal structure refinement and are particularly valuable for modelling covalent protein-ligand interactions and can thus aid the design of transition state analogues. An extensive collection of examples from the areas of metalloenzyme structure, enzyme inhibition, and ligand binding affinities and scoring functions are used to illustrate the power of these techniques.

Quantum group and Manin plane related to a coloured braid group representation

International Nuclear Information System (INIS)

Basu Mallick, B.

1993-07-01

By considering 'coloured' braid group representation we have obtained a quantum group, which reduces to the standards GL q (2) and GL pq (2) cases at some particular limits of the 'colour' parameters. In spite of quite complicated nature, all of these new quantum group relations can be expressed neatly in the Heisenberg-Weyl form, for a nontrivial choice of the basis elements. Furthermore, it is possible to associate invariant Manin planes, parametrized by the 'colour' variables, with such quantum group structure. (author). 26 refs

Quantum Groups, Property (T), and Weak Mixing

Science.gov (United States)

Brannan, Michael; Kerr, David

2018-06-01

For second countable discrete quantum groups, and more generally second countable locally compact quantum groups with trivial scaling group, we show that property (T) is equivalent to every weakly mixing unitary representation not having almost invariant vectors. This is a generalization of a theorem of Bekka and Valette from the group setting and was previously established in the case of low dual by Daws, Skalski, and Viselter. Our approach uses spectral techniques and is completely different from those of Bekka-Valette and Daws-Skalski-Viselter. By a separate argument we furthermore extend the result to second countable nonunimodular locally compact quantum groups, which are shown in particular not to have property (T), generalizing a theorem of Fima from the discrete setting. We also obtain quantum group versions of characterizations of property (T) of Kerr and Pichot in terms of the Baire category theory of weak mixing representations and of Connes and Weiss in terms of the prevalence of strongly ergodic actions.

Exploring the role of quantum chemical descriptors in modeling acute toxicity of diverse chemicals to Daphnia magna.

Science.gov (United States)

Reenu; Vikas

2015-09-01

Various quantum-mechanically computed molecular and thermodynamic descriptors along with physico-chemical, electrostatic and topological descriptors are compared while developing quantitative structure-activity relationships (QSARs) for the acute toxicity of 252 diverse organic chemicals towards Daphnia magna. QSAR models based on the quantum-chemical descriptors, computed with routinely employed advanced semi-empirical and ab-initio methods, along with the electron-correlation contribution (CORR) of the descriptors, are analyzed for the external predictivity of the acute toxicity. The models with reliable internal stability and external predictivity are found to be based on the HOMO energy along with the physico-chemical, electrostatic and topological descriptors. Besides this, the total energy and electron-correlation energy are also observed as highly reliable descriptors, suggesting that the intra-molecular interactions between the electrons play an important role in the origin of the acute toxicity, which is in fact an unexplored phenomenon. The models based on quantum-chemical descriptors such as chemical hardness, absolute electronegativity, standard Gibbs free energy and enthalpy are also observed to be reliable. A comparison of the robust models based on the quantum-chemical descriptors computed with various quantum-mechanical methods suggests that the advanced semi-empirical methods such as PM7 can be more reliable than the ab-initio methods which are computationally more expensive. Copyright © 2015 Elsevier Inc. All rights reserved.

Modular groups in quantum field theory

International Nuclear Information System (INIS)

Borchers, H.-J.

2000-01-01

The author discusses the connection of Lagrangean quantum field theory, perturbation theory, the Lehmann-Symanzik-Zimmermann theory, Wightman's quantum field theory, the Euclidean quantum field theory, and the Araki-Haag-Kastler theory of local observables with modular groups. In this connection he considers the PCT-theorem, and the tensor product decomposition. (HSI)

Bicovariant differential calculus on quantum groups and wave mechanics

International Nuclear Information System (INIS)

Carow-Watamura, U.; Watamura, S.; Hebecker, A.; Schlieker, M.; Weich, W.

1992-01-01

The bicovariant differential calculus on quantum groups defined by Woronowicz and later worked out explicitly by Carow-Watamura et al. and Jurco for the real quantum groups SU q (N) and SO q (N) through a systematic construction of the bicovariant bimodules of these quantum groups, is reviewed for SU q (2) and SO q (N). The resulting vector fields build representations of the quantized universal enveloping algebras acting as covariant differential operators on the quantum groups and their associated quantum spaces. As an application, a free particle stationary wave equation on quantum space is formulated and solved in terms of a complete set of energy eigenfunctions. (author) 15 refs

Three lectures on quantum groups: Representations, duality, real forms

International Nuclear Information System (INIS)

Dobrev, V.K.

1992-07-01

Quantum groups appeared first as quantum algebra, i.e. as one parameter deformations of the numerical enveloping algebras of complex Lie algebras, in the study of the algebraic aspects of quantum integrable systems. Then quantum algebras related to triparametric solutions of the quantum Yang-Baxter equation were axiomatically introduced as (pseudo) quasi-triangular Hopf algebras. Later, a theory of formal deformations has been developed and the notion of quasi-Hopf algebra has been introduced. In other approaches to quantum groups the objects are called quantum matrix groups and are Hopf algebras in chirality to the quantum algebras. The representations of U q (G), the chirality and the real forms associated to these approaches are discussed here. Refs

Realization of vector fields for quantum groups as pseudodifferential operators on quantum spaces

International Nuclear Information System (INIS)

Chu, Chong-Sun; Zumino, B.

1995-01-01

The vector fields of the quantum Lie algebra are described for the quantum groups GL q (n), SL q (N) and SO q (N) as pseudodifferential operators on the linear quantum spaces covariant under the corresponding quantum group. Their expressions are simple and compact. It is pointed out that these vector fields satisfy certain characteristic polynomial identities. The real forms SU q (N) and SO q (N,R) are discussed in detail

Quantum groups, non-commutative differential geometry and applications

International Nuclear Information System (INIS)

Schupp, P.; California Univ., Berkeley, CA

1993-01-01

The topic of this thesis is the development of a versatile and geometrically motivated differential calculus on non-commutative or quantum spaces, providing powerful but easy-to-use mathematical tools for applications in physics and related sciences. A generalization of unitary time evolution is proposed and studied for a simple 2-level system, leading to non-conservation of microscopic entropy, a phenomenon new to quantum mechanics. A Cartan calculus that combines functions, forms, Lie derivatives and inner derivations along general vector fields into one big algebra is constructed for quantum groups and then extended to quantum planes. The construction of a tangent bundle on a quantum group manifold and an BRST type approach to quantum group gauge theory are given as further examples of applications. The material is organized in two parts: Part I studies vector fields on quantum groups, emphasizing Hopf algebraic structures, but also introducing a ''quantum geometric'' construction. Using a generalized semi-direct product construction we combine the dual Hopf algebras A of functions and U of left-invariant vector fields into one fully bicovariant algebra of differential operators. The pure braid group is introduced as the commutant of Δ(U). It provides invariant maps A → U and thereby bicovariant vector fields, casimirs and metrics. This construction allows the translation of undeformed matrix expressions into their less obvious quantum algebraic counter parts. We study this in detail for quasitriangular Hopf algebras, giving the determinant and orthogonality relation for the ''reflection'' matrix. Part II considers the additional structures of differential forms and finitely generated quantum Lie algebras -- it is devoted to the construction of the Cartan calculus, based on an undeformed Cartan identity

Chemical Reactivity as Described by Quantum Chemical Methods

Directory of Open Access Journals (Sweden)

F. De Proft

2002-04-01

Full Text Available Abstract: Density Functional Theory is situated within the evolution of Quantum Chemistry as a facilitator of computations and a provider of new, chemical insights. The importance of the latter branch of DFT, conceptual DFT is highlighted following Parr's dictum "to calculate a molecule is not to understand it". An overview is given of the most important reactivity descriptors and the principles they are couched in. Examples are given on the evolution of the structure-property-wave function triangle which can be considered as the central paradigm of molecular quantum chemistry to (for many purposes a structure-property-density triangle. Both kinetic as well as thermodynamic aspects can be included when further linking reactivity to the property vertex. In the field of organic chemistry, the ab initio calculation of functional group properties and their use in studies on acidity and basicity is discussed together with the use of DFT descriptors to study the kinetics of SN2 reactions and the regioselectivity in Diels Alder reactions. Similarity in reactivity is illustrated via a study on peptide isosteres. In the field of inorganic chemistry non empirical studies of adsorption of small molecules in zeolite cages are discussed providing Henry constants and separation constants, the latter in remarkable good agreement with experiments. Possible refinements in a conceptual DFT context are presented. Finally an example from biochemistry is discussed : the influence of point mutations on the catalytic activity of subtilisin.

Coherent states for quantum compact groups

CERN Document Server

Jurco, B

1996-01-01

Coherent states are introduced and their properties are discussed for all simple quantum compact groups. The multiplicative form of the canonical element for the quantum double is used to introduce the holomorphic coordinates on a general quantum dressing orbit and interpret the coherent state as a holomorphic function on this orbit with values in the carrier Hilbert space of an irreducible representation of the corresponding quantized enveloping algebra. Using Gauss decomposition, the commutation relations for the holomorphic coordinates on the dressing orbit are derived explicitly and given in a compact R--matrix formulation (generalizing this way the q--deformed Grassmann and flag manifolds). The antiholomorphic realization of the irreducible representations of a compact quantum group (the analogue of the Borel--Weil construction) are described using the concept of coherent state. The relation between representation theory and non--commutative differential geometry is suggested.}

Integrable lattice models and quantum groups

International Nuclear Information System (INIS)

Saleur, H.; Zuber, J.B.

1990-01-01

These lectures aim at introducing some basic algebraic concepts on lattice integrable models, in particular quantum groups, and to discuss some connections with knot theory and conformal field theories. The list of contents is: Vertex models and Yang-Baxter equation; Quantum sl(2) algebra and the Yang-Baxter equation; U q sl(2) as a symmetry of statistical mechanical models; Face models; Face models attached to graphs; Yang-Baxter equation, braid group and link polynomials

Coherent states for quantum compact groups

International Nuclear Information System (INIS)

Jurco, B.; Stovicek, P.; CTU, Prague

1996-01-01

Coherent states are introduced and their properties are discussed for simple quantum compact groups A l , B l , C l and D l . The multiplicative form of the canonical element for the quantum double is used to introduce the holomorphic coordinates on a general quantum dressing orbit. The coherent state is interpreted as a holomorphic function on this orbit with values in the carrier Hilbert space of an irreducible representation of the corresponding quantized enveloping algebra. Using Gauss decomposition, the commutation relations for the holomorphic coordinates on the dressing orbit are derived explicitly and given in a compact R-matrix formulation (generalizing this way the q-deformed Grassmann and flag manifolds). The antiholomorphic realization of the irreducible representations of a compact quantum group (the analogue of the Borel-Weil construction) is described using the concept of coherent state. The relation between representation theory and non-commutative differential geometry is suggested. (orig.)

Protein Structure Validation and Refinement Using Chemical Shifts Derived from Quantum Mechanics

DEFF Research Database (Denmark)

Bratholm, Lars Andersen

to within 3 A. Furthermore, a fast quantum mechanics based chemical shift predictor was developed together with methodology for using chemical shifts in structure simulations. The developed predictor was used for renement of several protein structures and for reducing the computational cost of quantum...... mechanics / molecular mechanics (QM/MM) computations of chemical shieldings. Several improvements to the predictor is ongoing, where among other things, kernel based machine learning techniques have successfully been used to improve the quantum mechanical level of theory used in the predictions....

Definable Group Extensions and o-Minimal Group Cohomology via Spectral Sequences

OpenAIRE

BARRIGA, ELIANA

2013-01-01

We provide the theoretical foundation for the Lyndon-Hochschild-Serre spectral sequence as a tool to study the group cohomology and with this the group extensions in the category of definable groups. We also present various results on definable modules and actions, definable extensions and group cohomology of definable groups. These have applications to the study of non-definably compact groups definable in o-minimal theories (see [1]). Se presenta el fundamento teórico para las sucesiones...

Symmetries of quantum spaces. Subgroups and quotient spaces of quantum SU(2) and SO(3) groups

International Nuclear Information System (INIS)

Podles, P.

1995-01-01

We prove that each action of a compact matrix quantum group on a compact quantum space can be decomposed into irreducible representations of the group. We give the formula for the corresponding multiplicities in the case of the quotient quantum spaces. We describe the subgroups and the quotient spaces of quantum SU(2) and SO(3) groups. (orig.)

Duality and quantum groups

International Nuclear Information System (INIS)

Alvarez-Gaume, L.; Gomez, C.; Sierra, G.

1990-01-01

We show that the duality properties of Rational Conformal Field Theories follow from the defining relations and the representation theory of quantum groups. The fusion and braiding matrices are q-analogues of the 6j-symbols and the modular transformation matrices are obtained from the properties of the co-multiplication. We study in detail the Wess-Zumino-Witten models and the rational gaussian models as examples, but carry out the arguments in general. We point out the connections with the Chern-Simons approach. We give general arguments of why the general solution to the polynomial equations of Moore and Seiberg describing the duality properties of Rational Conformal Field Theories defines a Quantum Group acting on the space of conformal blocks. A direct connection between Rational Theories and knot invariants is also presented along the lines of Jones' original work. (orig.)

Coherent states for quantum compact groups

Energy Technology Data Exchange (ETDEWEB)

Jurco, B. [European Organization for Nuclear Research, Geneva (Switzerland). Theory Div.; Stovicek, P. [Ceske Vysoke Uceni Technicke, Prague (Czech Republic). Dept. of Mathematics]|[CTU, Prague (Czech Republic). Doppler Inst.

1996-12-01

Coherent states are introduced and their properties are discussed for simple quantum compact groups A{sub l}, B{sub l}, C{sub l} and D{sub l}. The multiplicative form of the canonical element for the quantum double is used to introduce the holomorphic coordinates on a general quantum dressing orbit. The coherent state is interpreted as a holomorphic function on this orbit with values in the carrier Hilbert space of an irreducible representation of the corresponding quantized enveloping algebra. Using Gauss decomposition, the commutation relations for the holomorphic coordinates on the dressing orbit are derived explicitly and given in a compact R-matrix formulation (generalizing this way the q-deformed Grassmann and flag manifolds). The antiholomorphic realization of the irreducible representations of a compact quantum group (the analogue of the Borel-Weil construction) is described using the concept of coherent state. The relation between representation theory and non-commutative differential geometry is suggested. (orig.)

Protein structure refinement using a quantum mechanics-based chemical shielding predictor

DEFF Research Database (Denmark)

Bratholm, Lars Andersen; Jensen, Jan Halborg

2017-01-01

The accurate prediction of protein chemical shifts using a quantum mechanics (QM)-based method has been the subject of intense research for more than 20 years but so far empirical methods for chemical shift prediction have proven more accurate. In this paper we show that a QM-based predictor...... of a protein backbone and CB chemical shifts (ProCS15, PeerJ, 2016, 3, e1344) is of comparable accuracy to empirical chemical shift predictors after chemical shift-based structural refinement that removes small structural errors. We present a method by which quantum chemistry based predictions of isotropic...

molecular dynamics simulations and quantum chemical calculations

African Journals Online (AJOL)

ABSTRACT. The molecular dynamic (MD) simulation and quantum chemical calculations for the adsorption of [2-(2-Henicos-10- .... electronic properties of molecule clusters, surfaces and ... The local reactivity was analyzed by determining the.

Quantum mechanical facets of chemical bonds

International Nuclear Information System (INIS)

Daudel, R.

1976-01-01

To define the concept of bond is both a central problem of quantum chemistry and a difficult one. The concept of bond appeared little by little in the mind of chemists from empirical observations. From the wave-mechanical viewpoint it is not an observable. Therefore there is no precise operator associated with that concept. As a consequence there is not a unique approach to the idea of chemical bond. This is why it is preferred to present various quantum mechanical facets, e.g. the energetic facet, the density facet, the partitioning facet and the functional facet, of that important concept. (Auth.)

Notes on quantum groups

International Nuclear Information System (INIS)

Pressley, A.; Chari, V.; Tata Inst. of Fundamental Research, Bombay

1990-01-01

The authors presents an introduction to quantum groups defined as a deformation of the universal enveloping algebra of a Lie algebra. After the description of Hopf algebras with some examples the approach of Drinfel'd and Jimbo is described, where the quantization of a Lie algebra represents a Hopf algebra, defined over the algebra of formal power series in an indetermined h. The authors show that this approach arises from a r-matrix, which satisfies the classical Yang-Baxter equation. As example quantum sl 2 is considered. Furthermore the approaches of Manin and Woroniwicz and the R-matrix approach are described. (HSI)

Complex quantum group, dual algebra and bicovariant differential calculus

International Nuclear Information System (INIS)

Carow-Watamura, U.; Watamura, Satoshi

1993-01-01

The method used to construct the bicovariant bimodule in ref. [CSWW] is applied to examine the structure of the dual algebra and the bicovariant differential calculus of the complex quantum group. The complex quantum group Fun q (SL(N, C)) is defined by requiring that it contains Fun q (SU(N)) as a subalgebra analogously to the quantum Lorentz group. Analyzing the properties of the fundamental bimodule, we show that the dual algebra has the structure of the twisted product Fun q (SU(N))x tilde Fun q (SU(N)) reg *. Then the bicovariant differential calculi on the complex quantum group are constructed. (orig.)

Quantum Fourier transform, Heisenberg groups and quasi-probability distributions

International Nuclear Information System (INIS)

Patra, Manas K; Braunstein, Samuel L

2011-01-01

This paper aims to explore the inherent connection between Heisenberg groups, quantum Fourier transform (QFT) and (quasi-probability) distribution functions. Distribution functions for continuous and finite quantum systems are examined from three perspectives and all of them lead to Weyl-Gabor-Heisenberg groups. The QFT appears as the intertwining operator of two equivalent representations arising out of an automorphism of the group. Distribution functions correspond to certain distinguished sets in the group algebra. The marginal properties of a particular class of distribution functions (Wigner distributions) arise from a class of automorphisms of the group algebra of the Heisenberg group. We then study the reconstruction of the Wigner function from the marginal distributions via inverse Radon transform giving explicit formulae. We consider some applications of our approach to quantum information processing and quantum process tomography.

Winter School on Operator Spaces, Noncommutative Probability and Quantum Groups

CERN Document Server

2017-01-01

Providing an introduction to current research topics in functional analysis and its applications to quantum physics, this book presents three lectures surveying recent progress and open problems.  A special focus is given to the role of symmetry in non-commutative probability, in the theory of quantum groups, and in quantum physics. The first lecture presents the close connection between distributional symmetries and independence properties. The second introduces many structures (graphs, C*-algebras, discrete groups) whose quantum symmetries are much richer than their classical symmetry groups, and describes the associated quantum symmetry groups. The last lecture shows how functional analytic and geometric ideas can be used to detect and to quantify entanglement in high dimensions.  The book will allow graduate students and young researchers to gain a better understanding of free probability, the theory of compact quantum groups, and applications of the theory of Banach spaces to quantum information. The l...

On chemical potential

International Nuclear Information System (INIS)

Araki, H.

1981-01-01

In the framework of the C*-algebra formalism of quantum statistical mechanics, the concept of chemical potential or its vector generalization in the case of an arbitrary (not necessarily abelian) separable compact gauge group (of the first kind) is described as an algebraic label of equilibrium states at a given inverse temperature β. It is mathematically attained by extending a (clustering) KMS state of the gauge-invariant part of a C*-algebra F to a state of F and by examining the KMS property of the extension. (Auth.)

Category O for quantum groups

DEFF Research Database (Denmark)

Andersen, Henning Haahr; Mazorchuk, Volodymyr

2015-01-01

We study the BGG-categories O_q associated to quantum groups. We prove that many properties of the ordinary BGG-category O for a semisimple complex Lie algebra carry over to the quantum case. Of particular interest is the case when q is a complex root of unity. Here we prove a tensor decomposition...... for simple modules, projective modules, and indecomposable tilting modules. Using the known Kazhdan–Lusztig conjectures for O and for finite-dimensional U_q-modules we are able to determine all irreducible characters as well as the characters of all indecomposable tilting modules in O_q . As a consequence......, we also recover the known result that the generic quantum case behaves like the classical category O....

Electron-beam generated porous dextran gels: experimental and quantum chemical studies.

Science.gov (United States)

Naumov, Sergej; Knolle, Wolfgang; Becher, Jana; Schnabelrauch, Matthias; Reichelt, Senta

2014-06-01

The aim of this work was to investigate the reaction mechanism of electron-beam generated macroporous dextran cryogels by quantum chemical calculation and electron paramagnetic resonance measurements. Electron-beam radiation was used to initiate the cross-linking reaction of methacrylated dextran in semifrozen aqueous solutions. The pore morphology of the resulting cryogels was visualized by scanning electron microscopy. Quantum chemical calculations and electron paramagnetic resonance studies provided information on the most probable reaction pathway and the chain growth radicals. The most probable reaction pathway was a ring opening reaction and the addition of a C-atom to the double-bond of the methacrylated dextran molecule. First detailed quantum chemical calculation on the reaction mechanism of electron-beam initiated cross-linking reaction of methacrylated dextran are presented.

Extended quantum mechanics

International Nuclear Information System (INIS)

Pavel Bona

2000-01-01

The work can be considered as an essay on mathematical and conceptual structure of nonrelativistic quantum mechanics which is related here to some other (more general, but also to more special and 'approximative') theories. Quantum mechanics is here primarily reformulated in an equivalent form of a Poisson system on the phase space consisting of density matrices, where the 'observables', as well as 'symmetry generators' are represented by a specific type of real valued (densely defined) functions, namely the usual quantum expectations of corresponding selfjoint operators. It is shown in this paper that inclusion of additional ('nonlinear') symmetry generators (i. e. 'Hamiltonians') into this reformulation of (linear) quantum mechanics leads to a considerable extension of the theory: two kinds of quantum 'mixed states' should be distinguished, and operator - valued functions of density matrices should be used in the role of 'nonlinear observables'. A general framework for physical theories is obtained in this way: By different choices of the sets of 'nonlinear observables' we obtain, as special cases, e.g. classical mechanics on homogeneous spaces of kinematical symmetry groups, standard (linear) quantum mechanics, or nonlinear extensions of quantum mechanics; also various 'quasiclassical approximations' to quantum mechanics are all sub theories of the presented extension of quantum mechanics - a version of the extended quantum mechanics. A general interpretation scheme of extended quantum mechanics extending the usual statistical interpretation of quantum mechanics is also proposed. Eventually, extended quantum mechanics is shown to be (included into) a C * -algebraic (hence linear) quantum theory. Mathematical formulation of these theories is presented. The presentation includes an analysis of problems connected with differentiation on infinite-dimensional manifolds, as well as a solution of some problems connected with the work with only densely defined unbounded

Quantum chemical investigation of levofloxacin-boron complexes: A computational approach

Science.gov (United States)

Sayin, Koray; Karakaş, Duran

2018-04-01

Quantum chemical calculations are performed over some boron complexes with levofloxacin. Boron complex with fluorine atoms are optimized at three different methods (HF, B3LYP and M062X) with 6-31 + G(d) basis set. The best level is determined as M062X/6-31 + G(d) by comparison of experimental and calculated results of complex (1). The other complexes are optimized by using the best level. Structural properties, IR and NMR spectrum are examined in detail. Biological activities of mentioned complexes are investigated by some quantum chemical descriptors and molecular docking analyses. As a result, biological activities of complex (2) and (4) are close to each other and higher than those of other complexes. Additionally, NLO properties of mentioned complexes are investigated by some quantum chemical parameters. It is found that complex (3) is the best candidate for NLO applications.

Introduction to quantum groups

International Nuclear Information System (INIS)

Monteiro, Marco A.R.

1994-01-01

An elementary introduction to quantum groups is presented. The example of Universal Enveloping Algebra of deformed SU(2) is analysed in detail. It is also discussed systems made up of bosonic q-oscillators at finite temperature within the formalism of Thermo-Field Dynamics. (author). 39 refs

Corrigan-Ramond Extension of QCD at Nonzero Baryon Density

DEFF Research Database (Denmark)

T. Frandsen, M.; Kouvaris, Christoforos; Sannino, F.

2006-01-01

We investigate the Corrigan-Ramond extension of one massless flavor Quantum Chromo Dynamics at nonzero quark chemical potential. Since the extension requires the fermions to transform in the two index antisymmetric representation of the gauge group, one finds that the number of possible channels ......-Grigoriev-Rubakov chiral waves. We discover, differently from the 't Hooft limit, the possibility of a colored chiral wave breaking the color symmetry as well as translation invariance....... is richer than in the 't Hooft limit. We first discuss the diquark channels and show that for a number of colors larger than three a new diquark channel appears. We then study the infinite number of color limit and show that the Fermi surface is unstable to the formation of the Deryagin...

Quantum chemical calculations of using density functional theory ...

Indian Academy of Sciences (India)

K RACKESH JAWAHER

2018-02-15

Feb 15, 2018 ... Quantum chemical calculations have been employed to study the molecular effects produced by. Cr2O3/SnO2 optimised structure. ... are exploited in solar cells [2], high-capacity lithium– storage [3], solid-state chemical ..... bond distance of metal–oxygen is positively (0.5 Е) deviated to oxygen–oxygen ...

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

Science.gov (United States)

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.

Quantum gravity with matter and group field theory

International Nuclear Information System (INIS)

Krasnov, Kirill

2007-01-01

A generalization of the matrix model idea to quantum gravity in three and higher dimensions is known as group field theory (GFT). In this paper we study generalized GFT models that can be used to describe 3D quantum gravity coupled to point particles. The generalization considered is that of replacing the group leading to pure quantum gravity by the twisted product of the group with its dual-the so-called Drinfeld double of the group. The Drinfeld double is a quantum group in that it is an algebra that is both non-commutative and non-cocommutative, and special care is needed to define group field theory for it. We show how this is done, and study the resulting GFT models. Of special interest is a new topological model that is the 'Ponzano-Regge' model for the Drinfeld double. However, as we show, this model does not describe point particles. Motivated by the GFT considerations, we consider a more general class of models that are defined not using GFT, but the so-called chain mail techniques. A general model of this class does not produce 3-manifold invariants, but has an interpretation in terms of point particle Feynman diagrams

Group field theory and simplicial quantum gravity

International Nuclear Information System (INIS)

Oriti, D

2010-01-01

We present a new group field theory for 4D quantum gravity. It incorporates the constraints that give gravity from BF theory and has quantum amplitudes with the explicit form of simplicial path integrals for first-order gravity. The geometric interpretation of the variables and of the contributions to the quantum amplitudes is manifest. This allows a direct link with other simplicial gravity approaches, like quantum Regge calculus, in the form of the amplitudes of the model, and dynamical triangulations, which we show to correspond to a simple restriction of the same.

Rational extension and Jacobi-type Xm solutions of a quantum nonlinear oscillator

International Nuclear Information System (INIS)

Schulze-Halberg, Axel; Roy, Barnana

2013-01-01

We construct a rational extension of a recently studied nonlinear quantum oscillator model. Our extended model is shown to retain exact solvability, admitting a discrete spectrum and corresponding closed-form solutions that are expressed through Jacobi-type X m exceptional orthogonal polynomials

Quantum dynamics of fast chemical reactions

Energy Technology Data Exchange (ETDEWEB)

Light, J.C. [Univ. of Chicago, IL (United States)

1993-12-01

The aims of this research are to explore, develop, and apply theoretical methods for the evaluation of the dynamics of gas phase collision processes, primarily chemical reactions. The primary theoretical tools developed for this work have been quantum scattering theory, both in time dependent and time independent forms. Over the past several years, the authors have developed and applied methods for the direct quantum evaluation of thermal rate constants, applying these to the evaluation of the hydrogen isotopic exchange reactions, applied wave packet propagation techniques to the dissociation of Rydberg H{sub 3}, incorporated optical potentials into the evaluation of thermal rate constants, evaluated the use of optical potentials for state-to-state reaction probability evaluations, and, most recently, have developed quantum approaches for electronically non-adiabatic reactions which may be applied to simplify calculations of reactive, but electronically adiabatic systems. Evaluation of the thermal rate constants and the dissociation of H{sub 3} were reported last year, and have now been published.

Conjugate pair of non-extensive statistics in quantum scattering

International Nuclear Information System (INIS)

Ion, D.B.; Ion, M.L.D.

1999-01-01

In this paper, by defining the Fourier transform of the scattering amplitudes as a bounded linear mapping from the space L 2p to the space L 2q when 1/(2p)+1/(2q)=1, we introduced a new concept in quantum physics in terms of Tsallis-like entropies S J (p) and S θ (q), namely, that of conjugate pair of non-extensive statistics. This new concept is experimentally illustrated by using 88 + 49 sets of pion-nucleon and pion-nucleus phase shifts. From the experimental determination of the (p,q) - non-extensivity indices by choosing the pairs for which the [χ L 2 (p) + χ θ 2 (q min )] - optimal - test function is minimum we get the conjugate pair of [(p min ,J),(q min , θ)]- non-extensive statistics with 0.50 ≤ p min ≤ 0.60. This new non-extensive statistical effect is experimentally evidenced with high degree of accuracy (CL≥ 99%). Moreover, it is worth to mention that the modification of the statistics has been more efficient than the modification of the PMD-SQS-optimum principle in obtaining the best overall fitting to the experimental data. (authors)

Quantum renormalization group approach to quantum coherence and multipartite entanglement in an XXZ spin chain

Energy Technology Data Exchange (ETDEWEB)

Wu, Wei [Zhejiang Institute of Modern Physics and Department of Physics, Zhejiang University, Hangzhou 310027 (China); Beijing Computational Science Research Center, Beijing 100193 (China); Xu, Jing-Bo, E-mail: xujb@zju.edu.cn [Zhejiang Institute of Modern Physics and Department of Physics, Zhejiang University, Hangzhou 310027 (China)

2017-01-30

We investigate the performances of quantum coherence and multipartite entanglement close to the quantum critical point of a one-dimensional anisotropic spin-1/2 XXZ spin chain by employing the real-space quantum renormalization group approach. It is shown that the quantum criticality of XXZ spin chain can be revealed by the singular behaviors of the first derivatives of renormalized quantum coherence and multipartite entanglement in the thermodynamics limit. Moreover, we find the renormalized quantum coherence and multipartite entanglement obey certain universal exponential-type scaling laws in the vicinity of the quantum critical point of XXZ spin chain. - Highlights: • The QPT of XXZ chain is studied by renormalization group. • The renormalized coherence and multiparticle entanglement is investigated. • Scaling laws of renormalized coherence and multiparticle entanglement are revealed.

Operator coproduct-realization of quantum group transformations in two dimensional gravity, 1

CERN Document Server

Cremmer, E; Schnittger, J; Cremmer, E; Gervais, J L; Schnittger, J

1996-01-01

A simple connection between the universal R matrix of U_q(sl(2)) (for spins \\demi and J) and the required form of the co-product action of the Hilbert space generators of the quantum group symmetry is put forward. This gives an explicit operator realization of the co-product action on the covariant operators. It allows us to derive the quantum group covariance of the fusion and braiding matrices, although it is of a new type: the generators depend upon worldsheet variables, and obey a new central extension of U_q(sl(2)) realized by (what we call) fixed point commutation relations. This is explained by showing that the link between the algebra of field transformations and that of the co-product generators is much weaker than previously thought. The central charges of our extended U_q(sl(2)) algebra, which includes the Liouville zero-mode momentum in a nontrivial way are related to Virasoro-descendants of unity. We also show how our approach can be used to derive the Hopf algebra structure of the extended quant...

Quantum chemical evaluation for the stability of liquid sodium containing titanium nanoparticles

International Nuclear Information System (INIS)

Suzuki, Ai; Inaba, Kenji; Ishizawa, Yukie; Miura, Ryuji; Hatakeyama, Nozomu; Miyamoto, Akira; Saito, Jun-ichi; Ara, Kuniaki

2015-01-01

Recently, liquid sodium containing titanium nanoparticles (LSnanop) have attracted considerable attention. In this study, suspension state of Ti nanoparticle in liquid sodium was quantum chemically evaluated. The atomic interaction between Ti nanoparticles and sodium atoms in the liquid sodium medium was investigated. There were some literatures which gained quantum chemical insight into a nanoparticle with the surrounding sodium atom. However, liquid sodium medium itself together with a Ti nanoparticle under the realistic temperature has not yet been investigated theoretically. To overcome the problem of conventional theoretical method, we applied computationally low-load Tight Binding Quantum Chemical Molecular Dynamics (TB-QCMD) calculation method to investigate the suspension state of the Ti nanoparticle in liquid sodium metal. (author)

Chemical applications of molecular quantum theory

International Nuclear Information System (INIS)

Ungemach, S.R.

1977-09-01

Molecular systems of chemical interest are investigated with the aid of molecular quantum theory. The self-consistent field (SCF) method is used to predict the molecular structures of ClF 2 , ClF 4 and Cl 3 radicals, and the ions ClF 2 + , ClF 2 - , ClF 4 + and ClF 4 - . The ClF 2 and Cl 3 radicals are predicted to be bent with bond angles of 145.2 0 and 158.6 0 , respectively, while the ions ClF 2 + and ClF 2 - are predicted to be bent with a bond angle of 97.4 0 and linear, respectively. The geometry predictions for the ClF 4 radical and the ClF 4 + ion are found to be notably basis set dependent. The ClF 4 - ion is predicted to be square-planar. Multi-configuration self-consistent field (MCSCF) calculations have yielded the dipole moment function for the 1 sigma + state of HI, which qualitatively confirms the experimental finding that the dipole derivative at R/sub e/ is negative. The 2 sigma + F + H 2 potential energy surface is studied extensively with the configuration interaction (CI) method. The most complete calculations yield an activation energy of 2.74 kcal/mole and an exothermicity of 30.0 kcal/mole. The production of a potential energy surface of ''chemical accuracy'' for this system is found to be more difficult than previously believed. The simplest hydrophobic model, the water-methane system, is studied with the SCF method in order to determine the nature and magnitude of the interaction. The most favorable geometric arrangement corresponds to an attraction of 0.5 kcal/mole

Quantum chemical studies on the some inorganic corrosion inhibitors

International Nuclear Information System (INIS)

Sayin, Koray; Karakaş, Duran

2013-01-01

Highlights: •Some quantum chemical parameters are important to determine inhibition efficiency. •Quantum chemical calculations were performed on six inorganic inhibitors. •Five experimental reports were used to explain the theoretical results. •Atomic charges and %contributions were used to determine the atom at protonation process. •For inorganic inhibitors, the best method and basis set were investigated. -- Abstract: Some quantum chemical parameters were calculated by using Hartree–Fock (HF) approximation, Density Functional Theory (DFT/B3LYP) and Møller Plesset perturbation theory (MP3) methods at LANL2DZ, LANL2MB and SDD levels in gas phase and water for dichromate (Cr 2 O 7 2- ), chromate (CrO 4 2- ), tungstate (WO 4 2- ), molybdate (MoO 4 2- ), nitrite (NO 2 - ) and nitrate (NO 3 - ) which are used as inorganic corrosion inhibitors. All theoretical results and experimental inhibition efficiencies of inhibitors were subjected to correlation analyses. In a summary, MP3/SDD level in water was found as the best level. In this level, the inhibition efficiency ranking was found as CrO 4 2- >WO 4 2- >MoO 4 2- >Cr 2 O 7 2- >NO 2 - ≈NO 3 -

Non-extensive statistical mechanics and black hole entropy from quantum geometry

Directory of Open Access Journals (Sweden)

Abhishek Majhi

2017-12-01

Full Text Available Using non-extensive statistical mechanics, the Bekenstein–Hawking area law is obtained from microstates of black holes in loop quantum gravity, for arbitrary real positive values of the Barbero–Immirzi parameter (γ. The arbitrariness of γ is encoded in the strength of the “bias” created in the horizon microstates through the coupling with the quantum geometric fields exterior to the horizon. An experimental determination of γ will fix this coupling, leaving out the macroscopic area of the black hole to be the only free quantity of the theory.

Braid group representation on quantum computation

Energy Technology Data Exchange (ETDEWEB)

Aziz, Ryan Kasyfil, E-mail: kasyfilryan@gmail.com [Department of Computational Sciences, Bandung Institute of Technology (Indonesia); Muchtadi-Alamsyah, Intan, E-mail: ntan@math.itb.ac.id [Algebra Research Group, Bandung Institute of Technology (Indonesia)

2015-09-30

There are many studies about topological representation of quantum computation recently. One of diagram representation of quantum computation is by using ZX-Calculus. In this paper we will make a diagrammatical scheme of Dense Coding. We also proved that ZX-Calculus diagram of maximally entangle state satisfies Yang-Baxter Equation and therefore, we can construct a Braid Group representation of set of maximally entangle state.

25 Years of Quantum Groups: from Definition to Classification

Directory of Open Access Journals (Sweden)

A. Stolin

2008-01-01

Full Text Available In mathematics and theoretical physics, quantum groups are certain non-commutative, non-cocommutative Hopf algebras, which first appeared in the theory of quantum integrable models and later they were formalized by Drinfeld and Jimbo. In this paper we present a classification scheme for quantum groups, whose classical limit is a polynomial Lie algebra. As a consequence we obtain deformed XXX and XXZ Hamiltonians. 

Quantum gravity and the renormalisation group

International Nuclear Information System (INIS)

Litim, D.

2011-01-01

The Standard Model of particle physics is remarkably successful in describing three out of the four known fundamental forces of Nature. But what is up with gravity? Attempts to understand quantum gravity on the same footing as the other forces still face problems. Some time ago, it has been pointed out that gravity may very well exist as a fundamental quantum field theory provided its high-energy behaviour is governed by a fixed point under the renormalisation group. In recent years, this 'asymptotic safety' scenario has found significant support thanks to numerous renormalisation group studies, lattice simulations, and new ideas within perturbation theory. The lectures will give an introduction into the renormalisation group approach for quantum gravity, aimed at those who haven't met the topic before. After an introduction and overview, the key ideas and concepts of asymptotic safety for gravity are fleshed out. Results for gravitational high-energy fixed points and scaling exponents are discussed as well as key features of the gravitational phase diagram. The survey concludes with some phenomenological implications of fixed point gravity including the physics of black holes and particle physics beyond the Standard Model. (author)

A secure quantum group signature scheme based on Bell states

International Nuclear Information System (INIS)

Zhang Kejia; Song Tingting; Zuo Huijuan; Zhang Weiwei

2013-01-01

In this paper, we propose a new secure quantum group signature with Bell states, which may have applications in e-payment system, e-government, e-business, etc. Compared with the recent quantum group signature protocols, our scheme is focused on the most general situation in practice, i.e. only the arbitrator is trusted and no intermediate information needs to be stored in the signing phase to ensure the security. Furthermore, our scheme has achieved all the characteristics of group signature—anonymity, verifiability, traceability, unforgetability and undeniability, by using some current developed quantum and classical technologies. Finally, a feasible security analysis model for quantum group signature is presented. (paper)

Extensions to the coupled chemical equilibria and migration code CHEQMATE

International Nuclear Information System (INIS)

Haworth, A.; Sharland, S.M.; Tasker, P.W.; Tweed, C.J.

1988-08-01

The CHEQMATE program was developed to model the evolution of spatially inhomogeneous aqueous chemical systems. The original CHEQMATE models one-dimensional diffusion and electromigration of ionic species with chemical equilibration provided by the geochemical program PHREEQE. CHEQMATE has principally been used to study the evolution of the chemical environment in and around a nuclear waste repository. In this paper, we describe extensions to CHEQMATE to increase the range of situations that can be modelled. These extensions are the addition of advection of species in a constant groundwater flow, the facility to model migration of species through a series of media with different transport properties and migration in a spherical geometry which allows investigation of dilution effects. For each extension, we describe the alterations in the transport part of the code and consider how the model is set up. An example of a problem using the different versions is given. (author)

Factorizable sheaves and quantum groups

CERN Document Server

Bezrukavnikov, Roman; Schechtman, Vadim

1998-01-01

The book is devoted to the geometrical construction of the representations of Lusztig's small quantum groups at roots of unity. These representations are realized as some spaces of vanishing cycles of perverse sheaves over configuration spaces. As an application, the bundles of conformal blocks over the moduli spaces of curves are studied. The book is intended for specialists in group representations and algebraic geometry.

Positive Nonlinear Dynamical Group Uniting Quantum Mechanics and Thermodynamics

OpenAIRE

Beretta, Gian Paolo

2006-01-01

We discuss and motivate the form of the generator of a nonlinear quantum dynamical group 'designed' so as to accomplish a unification of quantum mechanics (QM) and thermodynamics. We call this nonrelativistic theory Quantum Thermodynamics (QT). Its conceptual foundations differ from those of (von Neumann) quantum statistical mechanics (QSM) and (Jaynes) quantum information theory (QIT), but for thermodynamic equilibrium (TE) states it reduces to the same mathematics, and for zero entropy stat...

Quantum Chemical: New name and focus for National Distillers

Energy Technology Data Exchange (ETDEWEB)

Reisch, M.S.

1988-03-14

This article explains why the National Distillers and Chemical Corporation has narrowed its focus on petrochemicals and energy. At one time the company had diversified into wine and spirits, insurance, metals, chemicals and energy. However, the company decided to reexamine where its commitments should be. It decided to stick with chemicals and energy because it could be a leader in these fields and not in its other interests. The article explains how the new company, Quantum Chemical, is doing and where it is headed in the future.

Algebras of functions on compact quantum groups, Schubert cells and quantum tori

International Nuclear Information System (INIS)

Levendorskij, S.; Soibelman, Ya.

1991-01-01

The structure of Poisson Lie groups on a simple compact group are parametrized by pairs (a, u), where aelement ofR, uelement ofΛ 2 f R , and f R is a real Cartan subalgebra of complexification of Lie algebra of the group in question. In the present article the description of the symplectic leaves for all pairs (a, u) is given. Also, the corresponding quantized algebras of functions are constructed and their irreducible representations are described. In the course of investigation Schubert cells and quantum tori appear. At the end of the article the quantum analog of the Weyl group is constructed and some of its applications, among them the formula for the universal R-matrix, are given. (orig.)

Aptamer-Modified Semiconductor Quantum Dots for Biosensing Applications.

Science.gov (United States)

Wen, Lin; Qiu, Liping; Wu, Yongxiang; Hu, Xiaoxiao; Zhang, Xiaobing

2017-07-28

Semiconductor quantum dots have attracted extensive interest in the biosensing area because of their properties, such as narrow and symmetric emission with tunable colors, high quantum yield, high stability and controllable morphology. The introduction of various reactive functional groups on the surface of semiconductor quantum dots allows one to conjugate a spectrum of ligands, antibodies, peptides, or nucleic acids for broader and smarter applications. Among these ligands, aptamers exhibit many advantages including small size, high chemical stability, simple synthesis with high batch-to-batch consistency and convenient modification. More importantly, it is easy to introduce nucleic acid amplification strategies and/or nanomaterials to improve the sensitivity of aptamer-based sensing systems. Therefore, the combination of semiconductor quantum dots and aptamers brings more opportunities in bioanalysis. Here we summarize recent advances on aptamer-functionalized semiconductor quantum dots in biosensing applications. Firstly, we discuss the properties and structure of semiconductor quantum dots and aptamers. Then, the applications of biosensors based on aptamer-modified semiconductor quantum dots by different signal transducing mechanisms, including optical, electrochemical and electrogenerated chemiluminescence approaches, is discussed. Finally, our perspectives on the challenges and opportunities in this promising field are provided.

Aptamer-Modified Semiconductor Quantum Dots for Biosensing Applications

Directory of Open Access Journals (Sweden)

Lin Wen

2017-07-01

Full Text Available Semiconductor quantum dots have attracted extensive interest in the biosensing area because of their properties, such as narrow and symmetric emission with tunable colors, high quantum yield, high stability and controllable morphology. The introduction of various reactive functional groups on the surface of semiconductor quantum dots allows one to conjugate a spectrum of ligands, antibodies, peptides, or nucleic acids for broader and smarter applications. Among these ligands, aptamers exhibit many advantages including small size, high chemical stability, simple synthesis with high batch-to-batch consistency and convenient modification. More importantly, it is easy to introduce nucleic acid amplification strategies and/or nanomaterials to improve the sensitivity of aptamer-based sensing systems. Therefore, the combination of semiconductor quantum dots and aptamers brings more opportunities in bioanalysis. Here we summarize recent advances on aptamer-functionalized semiconductor quantum dots in biosensing applications. Firstly, we discuss the properties and structure of semiconductor quantum dots and aptamers. Then, the applications of biosensors based on aptamer-modified semiconductor quantum dots by different signal transducing mechanisms, including optical, electrochemical and electrogenerated chemiluminescence approaches, is discussed. Finally, our perspectives on the challenges and opportunities in this promising field are provided.

Quantum chemical investigation of mechanisms of silane oxidation

DEFF Research Database (Denmark)

Mader, Mary M.; Norrby, Per-Ola

2001-01-01

Several mechanisms for the peroxide oxidation of organosilanes to alcohols are compared by quantum chemical calculations, including solvation with the PCM method. Without doubt, the reaction proceeds via anionic, pentacoordinate silicate species, but a profound difference is found between in vacuo...

q-trace for quantum groups and q-deformed Yang-Mills theory

International Nuclear Information System (INIS)

Isaev, A.P.; Popowicz, Z.

1992-01-01

The definitions of orbits and q-trace for the quantum groups are introduced. Then the q-trace is used to construct the invariants for the quantum group orbits and to formulate the q-deformed Yang-Mills theory. The amusing formal relation of the Weinberg type mixing angle with the quantum group deformation parameter is discussed. (orig.)

Extensions of conformal symmetry in two-dimensional quantum field theory

International Nuclear Information System (INIS)

Schoutens, C.J.M.

1989-01-01

Conformal symmetry extensions in a two-dimensional quantum field theory are the main theme of the work presented in this thesis. After a brief exposition of the formalism for conformal field theory, the motivation for studying extended symmetries in conformal field theory is presented in some detail. Supersymmetric extensions of conformal symmetry are introduced. An overview of the algebraic superconformal symmetry is given. The relevance of higher-spin bosonic extensions of the Virasoro algebra in relation to the classification program for so-called rational conformal theories is explained. The construction of a large class of bosonic extended algebras, the so-called Casimir algebras, are presented. The representation theory of these algebras is discussed and a large class of new unitary models is identified. The superspace formalism for O(N)-extended superconformal quantum field theory is presented. It is shown that such theories exist for N ≤ 4. Special attention is paid to the case N = 4 and it is shown that the allowed central charges are c(n + ,n - ) = 6n + n - /(n + ,n - ), where n + and n - are positive integers. A different class of so(N)-extended superconformal algebras is analyzed. The representation theory is studied and it is established that certain free field theories provide realizations of the algebras with level S = 1. Finally the so-called BRST construction for extended conformal algebras is considered. A nilpotent BRST charge is constructed for a large class of algebras, which contains quadratically nonlinear algebras that fall outside the traditional class if finitely generated Lie (super)algebras. The results are especially relevant for the construction of string models based on extended conformal symmetry. (author). 118 refs.; 7 tabs

About the differential calculus on the quantum groups

International Nuclear Information System (INIS)

Bernard, D.

1992-01-01

Given a solution R of the Yang-Baxter equation admitting a quasi-triangular decomposition we define a quasi-triangular quantum Lie algebra. We describe how to any quasi-triangular quantum Lie algebra U(G R ) is associated a Hopf algebra F(G R ) with a differential calculus on it such that the algebra of the quantum Lie derivatives is the algebra U(G R ). This allows us to make the connection between the differential calculus on quantum groups and the exchange algebras of the algebraic Bethe ansatz. (orig.)

Group field theories for all loop quantum gravity

Science.gov (United States)

Oriti, Daniele; Ryan, James P.; Thürigen, Johannes

2015-02-01

Group field theories represent a second quantized reformulation of the loop quantum gravity state space and a completion of the spin foam formalism. States of the canonical theory, in the traditional continuum setting, have support on graphs of arbitrary valence. On the other hand, group field theories have usually been defined in a simplicial context, thus dealing with a restricted set of graphs. In this paper, we generalize the combinatorics of group field theories to cover all the loop quantum gravity state space. As an explicit example, we describe the group field theory formulation of the KKL spin foam model, as well as a particular modified version. We show that the use of tensor model tools allows for the most effective construction. In order to clarify the mathematical basis of our construction and of the formalisms with which we deal, we also give an exhaustive description of the combinatorial structures entering spin foam models and group field theories, both at the level of the boundary states and of the quantum amplitudes.

Relativistic implications of the quantum phase

International Nuclear Information System (INIS)

Low, Stephen G

2012-01-01

The quantum phase leads to projective representations of symmetry groups in quantum mechanics. The projective representations are equivalent to the unitary representations of the central extension of the group. A celebrated example is Wigner's formulation of special relativistic quantum mechanics as the projective representations of the inhomogeneous Lorentz group. However, Wigner's formulation makes no mention of the Weyl-Heisenberg group and the hermitian representation of its algebra that are the Heisenberg commutation relations fundamental to quantum physics. We put aside the relativistic symmetry and show that the maximal quantum symmetry that leaves the Heisenberg commutation relations invariant is the projective representations of the conformally scaled inhomogeneous symplectic group. The Weyl-Heisenberg group and noncommutative structure arises directly because the quantum phase requires projective representations. We then consider the relativistic implications of the quantum phase that lead to the Born line element and the projective representations of an inhomogeneous unitary group that defines a noninertial quantum theory. (Understanding noninertial quantum mechanics is a prelude to understanding quantum gravity.) The remarkable properties of this symmetry and its limits are studied.

Empirical, thermodynamic and quantum-chemical investigations of inclusion complexation between flavanones and (2-hydroxypropyl)-cyclodextrins.

Science.gov (United States)

Liu, Benguo; Li, Wei; Nguyen, Tien An; Zhao, Jian

2012-09-15

The inclusion complexation of (2-hydroxypropyl)-cyclodextrins with flavanones was investigated by phase solubility measurements, as well as thermodynamic and quantum chemical methods. Inclusion complexes were formed between (2-hydroxypropyl)-α-cyclodextrin (HP-α-CD), (2-hydroxypropyl)-β-cyclodextrin (HP-β-CD), (2-hydroxypropyl)-γ-cyclodextrin (HP-γ-CD) and β-cyclodextrin (β-CD) and four flavanones (naringenin, naringin, hesperetin and dihydromyricetin) in aqueous solutions and their phase solubility was determined. For all the flavanones, the stability constants of their complexes formed with different CDs followed the rank order: HP-β-CD (MW 1540)>HP-β-CD (MW 1460)>HP-β-CD (MW 1380)>β-CD>HP-γ-CD>HP-α-CD. Experimental results and quantum chemical calculations showed that the ability of flavanones to form inclusion complex with (2-hydroxypropyl)-cyclodextrins was determined by both the steric effect and hydrophobicity of the flavanones. For flavanones that have similar molecular volumes, the hydrophobicity of the molecule was the main determining factor of its ability to form inclusion complexes with HP-β-CD, and the hydrophobicity parameter Log P is highly correlated with the stability constant of the complexes. Results of thermodynamic study demonstrated that hydrophobic interaction is the main driving force for the formation process of the flavanone-CD inclusion complexes. Quantum chemical analysis of the most active hydroxyl groups and HOMO (the highest occupied molecular orbital) showed that the B ring of the flavanones was most likely involved in hydrogen bonding with the side groups in the cavity of the CDs, through which the inclusion complex was stabilised. Copyright © 2012 Elsevier Ltd. All rights reserved.

Conformational, structural, vibrational and quantum chemical analysis on 4-aminobenzohydrazide and 4-hydroxybenzohydrazide--a comparative study.

Science.gov (United States)

Arjunan, V; Jayaprakash, A; Carthigayan, K; Periandy, S; Mohan, S

2013-05-01

Experimental and theoretical quantum chemical studies were carried out on 4-hydroxybenzohydrazide (4HBH) and 4-aminobenzohydrazide (4ABH) using FTIR and FT-Raman spectral data. The structural characteristics and vibrational spectroscopic analysis were carried performed by quantum chemical methods with the hybrid exchange-correlation functional B3LYP using 6-31G(**), 6-311++G(**) and aug-cc-pVDZ basis sets. The most stable conformer of the title compounds have been determined from the analysis of potential energy surface. The stable molecular geometries, electronic and thermodynamic parameters, IR intensities, harmonic vibrational frequencies, depolarisation ratio and Raman intensities have been computed. Molecular electrostatic potential and frontier molecular orbitals were constructed to understand the electronic properties. The potential energy distributions (PEDs) were calculated to explain the mixing of fundamental modes. The theoretical geometrical parameters and the fundamental frequencies were compared with the experimental. The interactions of hydroxy and amino group substitutions on the characteristic vibrations of the ring and hydrazide group have been analysed. Copyright © 2013 Elsevier B.V. All rights reserved.

Fusion Rings for Quantum Groups

DEFF Research Database (Denmark)

Andersen, Henning Haahr; Stroppel, Catharina

2014-01-01

We study the fusion rings of tilting modules for a quantum group at a root of unity modulo the tensor ideal of negligible tilting modules. We identify them in type A with the combinatorial rings from Korff, C., Stroppel, C.: The sl(ˆn)k-WZNW fusion ring: a combinato-rial construction...... and a realisation as quotient of quantum cohomology. Adv. Math. 225(1), 200–268, (2010) and give a similar description of the sp2n-fusion ring in terms of non-commutative symmetric functions. Moreover we give a presentation of all fusion rings in classical types as quotients of polynomial rings. Finally we also...... compute the fusion rings for type G2....

Experimental and quantum chemical studies on corrosion inhibition ...

Indian Academy of Sciences (India)

Abstract. The corrosion inhibition effect of fluconazole (FLU) was investigated on steel in 1 M hydrochloric acid solution. Weight loss measurements and atomic force microscope analysis were utilized to investigate the corrosion inhibition properties and film formation behaviour of FLU. Quantum chemical approach was also ...

Experimental and quantum chemical studies on corrosion inhibition

Indian Academy of Sciences (India)

The corrosion inhibition effect of fluconazole (FLU) was investigated on steel in 1 M hydrochloric acid solution. Weight loss measurements and atomic force microscope analysis were utilized to investigate the corrosion inhibition properties and film formation behaviour of FLU. Quantum chemical approach was also used to ...

Quantum algebras as quantizations of dual Poisson–Lie groups

International Nuclear Information System (INIS)

Ballesteros, Ángel; Musso, Fabio

2013-01-01

A systematic computational approach for the explicit construction of any quantum Hopf algebra (U z (g), Δ z ) starting from the Lie bialgebra (g, δ) that gives the first-order deformation of the coproduct map Δ z is presented. The procedure is based on the well-known ‘quantum duality principle’, namely the fact that any quantum algebra can be viewed as the quantization of the unique Poisson–Lie structure (G*, Λ g ) on the dual group G*, which is obtained by exponentiating the Lie algebra g* defined by the dual map δ*. From this perspective, the coproduct for U z (g) is just the pull-back of the group law for G*, and the Poisson analogues of the quantum commutation rules for U z (g) are given by the unique Poisson–Lie structure Λ g on G* whose linearization is the Poisson analogue of the initial Lie algebra g. This approach is shown to be a very useful technical tool in order to solve the Lie bialgebra quantization problem explicitly since, once a Lie bialgebra (g, δ) is given, the full dual Poisson–Lie group (G*, Λ) can be obtained either by applying standard Poisson–Lie group techniques or by implementing the algorithm presented here with the aid of symbolic manipulation programs. As a consequence, the quantization of (G*, Λ) will give rise to the full U z (g) quantum algebra, provided that ordering problems are appropriately fixed through the choice of certain local coordinates on G* whose coproduct fulfils a precise ‘quantum symmetry’ property. The applicability of this approach is explicitly demonstrated by reviewing the construction of several instances of quantum deformations of physically relevant Lie algebras such as sl(2,R), the (2+1) anti-de Sitter algebra so(2, 2) and the Poincaré algebra in (3+1) dimensions. (paper)

Inhomogeneous Quantum Invariance Group of Multi-Dimensional Multi-parameter Deformed Boson Algebra

International Nuclear Information System (INIS)

Altintas Azmi Ali; Arik Metin; Arikan Ali Serdar; Dil Emre

2012-01-01

We investigate the inhomogeneous invariance quantum group of the d-dimensional d-parameter deformed boson algebra. It is found that the homogeneous part of this quantum group is given by the d-parameter deformed general linear group. We construct the R-matrix which collects all information about the non-commuting structure of the quantum group for the two-dimensional case. (general)

Central extensions of some Abelian finite gauge groups

International Nuclear Information System (INIS)

Combe, Ph.; Rodriguez, R.; Sirugue, M.; Sirugue-Collin, M.

1981-01-01

The authors describe central extensions of Abelian finite gauge groups on lattices which are permutation invariant. Moreover some remarks are made on the gauge models on lattice associated with these non-commutative central extensions. (Auth.)

Non-commutative representation for quantum systems on Lie groups

Energy Technology Data Exchange (ETDEWEB)

Raasakka, Matti Tapio

2014-01-27

The topic of this thesis is a new representation for quantum systems on weakly exponential Lie groups in terms of a non-commutative algebra of functions, the associated non-commutative harmonic analysis, and some of its applications to specific physical systems. In the first part of the thesis, after a review of the necessary mathematical background, we introduce a {sup *}-algebra that is interpreted as the quantization of the canonical Poisson structure of the cotangent bundle over a Lie group. From the physics point of view, this represents the algebra of quantum observables of a physical system, whose configuration space is a Lie group. We then show that this quantum algebra can be represented either as operators acting on functions on the group, the usual group representation, or (under suitable conditions) as elements of a completion of the universal enveloping algebra of the Lie group, the algebra representation. We further apply the methods of deformation quantization to obtain a representation of the same algebra in terms of a non-commutative algebra of functions on a Euclidean space, which we call the non-commutative representation of the original quantum algebra. The non-commutative space that arises from the construction may be interpreted as the quantum momentum space of the physical system. We derive the transform between the group representation and the non-commutative representation that generalizes in a natural way the usual Fourier transform, and discuss key properties of this new non-commutative harmonic analysis. Finally, we exhibit the explicit forms of the non-commutative Fourier transform for three elementary Lie groups: R{sup d}, U(1) and SU(2). In the second part of the thesis, we consider application of the non-commutative representation and harmonic analysis to physics. First, we apply the formalism to quantum mechanics of a point particle on a Lie group. We define the dual non-commutative momentum representation, and derive the phase

Non-commutative representation for quantum systems on Lie groups

International Nuclear Information System (INIS)

Raasakka, Matti Tapio

2014-01-01

The topic of this thesis is a new representation for quantum systems on weakly exponential Lie groups in terms of a non-commutative algebra of functions, the associated non-commutative harmonic analysis, and some of its applications to specific physical systems. In the first part of the thesis, after a review of the necessary mathematical background, we introduce a * -algebra that is interpreted as the quantization of the canonical Poisson structure of the cotangent bundle over a Lie group. From the physics point of view, this represents the algebra of quantum observables of a physical system, whose configuration space is a Lie group. We then show that this quantum algebra can be represented either as operators acting on functions on the group, the usual group representation, or (under suitable conditions) as elements of a completion of the universal enveloping algebra of the Lie group, the algebra representation. We further apply the methods of deformation quantization to obtain a representation of the same algebra in terms of a non-commutative algebra of functions on a Euclidean space, which we call the non-commutative representation of the original quantum algebra. The non-commutative space that arises from the construction may be interpreted as the quantum momentum space of the physical system. We derive the transform between the group representation and the non-commutative representation that generalizes in a natural way the usual Fourier transform, and discuss key properties of this new non-commutative harmonic analysis. Finally, we exhibit the explicit forms of the non-commutative Fourier transform for three elementary Lie groups: R d , U(1) and SU(2). In the second part of the thesis, we consider application of the non-commutative representation and harmonic analysis to physics. First, we apply the formalism to quantum mechanics of a point particle on a Lie group. We define the dual non-commutative momentum representation, and derive the phase space path

Quantum group symmetry of classical and noncommutative geometry

Indian Academy of Sciences (India)

Debashish Goswami

2016-07-01

Jul 1, 2016 ... universal enveloping algebra U(L) of a Lie algebra L, (iv) ... Kustermans defined locally compact quantum groups too. .... There are other versions of quantum isometries formulated by me ..... classical connected spaces when either the space is ..... Etingof-Walton's paper, we have : (i) M0 is open and dense,.

Phenomenon of quantum low temperature limit of chemical reaction rates

International Nuclear Information System (INIS)

Gol'danskij, V.I.

1975-01-01

The influence of quantum-mechanical effects on one of the fundamental laws of chemical kinetics - the Arrhenius law - is considered. Criteria characterising the limits of the low-temperature region where the extent of quantum-mechanical tunnelling transitions exceeds exponentially the transitions over the barrier are quoted. Studies of the low-temperature tunnelling of electrons and hydrogen atoms are briefly mentioned and the history of research on low-temperature radiation-induced solid-phase polymerisation, the development of which led to the discovery of the phenomenon of the low-temperature quantum-mechanical limit for the rates of chemical reactions in relation to the formaldehyde polymerisation reaction, is briefly considered. The results of experiments using low-inertia calorimeters, whereby it is possible to determine directly the average time (tau 0 ) required to add one new link to the polymer chain of formaldehyde during its polymerisation by radiation and during postpolymerisation and to establish that below 80K the increase of tau 0 slows down and that at T approximately equal to 10-4K the time tau 0 reaches a plateau (tau 0 approximately equals 0.01s), are described. Possible explanations of the observed low-temperature limit for the rate of a chemical reaction are critically examined and a semiquantitative explanation is given for this phenomenon, which may be particularly common in combined electronic-confirmational transitions in complex biological molecules and may play a definite role in chemical and biological evolution (cold prehistory of life)

Phenomenon of quantum low temperature limit of chemical reaction rates

Energy Technology Data Exchange (ETDEWEB)

Gol' danskii, V I [AN SSSR, Moscow. Inst. Khimicheskoj Fiziki

1975-12-01

The influence of quantum-mechanical effects on one of the fundamental laws of chemical kinetics - the Arrhenius Law - is considered. Criteria characterising the limits of the low-temperature region where the extent of quantum-mechanical tunnelling transitions exceeds exponentially the transitions over the barrier are quoted. Studies of the low-temperature tunnelling of electrons and hydrogen atoms are briefly mentioned and the history of research on low-temperature radiation-induced solid-phase polymerization, the development of which led to the discovery of the phenomenon of the low-temperature quantum-mechanical limit for the rates of chemical reactions in relation to the formaldehyde polymerization reaction, is briefly considered. The results of experiments using low-inertia calorimeters, whereby it is possible to determine directly the average time (tau/sub 0/) required to add one new link to the polymer chain of formaldehyde during its polymerization by radiation and during postpolymerization and to establish that below 80K the increase of tau/sub 0/ slows down and that at T approximately equal to 10-4K the time tau/sub 0/ reaches a plateau (tau/sub 0/ approximately equals 0.01s), are described. Possible explanations of the observed low-temperature limit for the rate of a chemical reaction are critically examined and a semiquantitative explanation is given for this phenomenon, which may be particularly common in combined electronic-confirmational transitions in complex biological molecules and may play a definite role in chemical and biological evolution (cold prehistory of life).

Fusion Rings for Quantum Groups

DEFF Research Database (Denmark)

Andersen, Henning Haahr; Stroppel, Catharina

2012-01-01

We study the fusion rings of tilting modules for a quantum group at a root of unity modulo the tensor ideal of negligible tilting modules. We identify them in type A with the combinatorial rings from [12] and give a similar description of the sp2n-fusion ring in terms of noncommutative symmetric...

Improve photocurrent quantum efficiency of carbon nanotube by chemical treatment

International Nuclear Information System (INIS)

Wang Hongguang; Wei Jinquan; Jia Yi; Li Zhen; Zhu Hongwei; Wang Kunlin; Wu Dehai

2012-01-01

Highlights: ► The QE of photocurrent for the H 2 O 2 -treated CNTs reaches to 5.28% at U bias = 0.1 V. ► Moderate chemical treatment can enhance the QE of photocurrent of CNTs. ► Excessive chemical treatment decreases the photocurrent quantum efficiency of CNTs. - Abstract: High photocurrent quantum efficiency (QE) of carbon nanotubes (CNTs) is important to their photovoltaic applications. The ability of photocurrent generation of CNTs depends on their band structure and surface state. For given CNTs, it is possible to improve the QE of photocurrent by chemical modification. Here, we study the effects of simple chemical treatment on the QE of CNTs by measuring the photocurrent of macroscopic CNT bundles. The QE of the H 2 O 2 -treated CNT bundle reaches 5.28% at 0.1 V bias voltage at a laser (λ = 473 nm) illumination, which is 85% higher than that of the pristine sample. But the QE of the CNTs treated in concentrated HNO 3 is lower than that of the pristine sample. It shows that moderate chemical treatment can enhance the photocurrent QE and excessive chemical treatment will decrease the QE because of introducing lots of structural defects.

Introduction to compact (matrix) quantum groups and Banica ...

Indian Academy of Sciences (India)

Moritz Weber

2017-11-27

Nov 27, 2017 ... Building on this, we define Banica–Speicher quantum .... four vertices) are ... A compact Hausdorff space X gives rise to a commutative unitalC .... (a) Recall the construction of the group C ..... Having formulated the features of the Haar integration in 'quantum terms', ...... paper: When is the map in [30, Prop.

Rational extension and Jacobi-type X{sub m} solutions of a quantum nonlinear oscillator

Energy Technology Data Exchange (ETDEWEB)

Schulze-Halberg, Axel [Department of Mathematics and Actuarial Science and Department of Physics, Indiana University Northwest, 3400 Broadway, Gary, Indiana 46408 (United States); Roy, Barnana [Physics and Applied Mathematics Unit, Indian Statistical Institute, Kolkata 700108 (India)

2013-12-15

We construct a rational extension of a recently studied nonlinear quantum oscillator model. Our extended model is shown to retain exact solvability, admitting a discrete spectrum and corresponding closed-form solutions that are expressed through Jacobi-type X{sub m} exceptional orthogonal polynomials.

Quantum E(2) group and and its Pontryagin dual

International Nuclear Information System (INIS)

Woronowicz, S.L.

1991-01-01

The quantum deformation of the group of motions of the plane and its Pontryagin dual are described in detail. It is shown that the Pontryagin dual is a quantum deformation of the group of transformations of the plane generated by translations and dilations. An explicit expression for the unitary bicharacter describing the Pontryagin duality is found. The Heisenberg commutation relations are written down. (orig.)

Galois quantum systems

International Nuclear Information System (INIS)

Vourdas, A

2005-01-01

A finite quantum system in which the position and momentum take values in the Galois field GF(p l ) is constructed from a smaller quantum system in which the position and momentum take values in Z p , using field extension. The Galois trace is used in the definition of the Fourier transform. The Heisenberg-Weyl group of displacements and the Sp(2, GF(p l )) group of symplectic transformations are studied. A class of transformations inspired by the Frobenius maps in Galois fields is introduced. The relationship of this 'Galois quantum system' with its subsystems in which the position and momentum take values in subfields of GF(p l ) is discussed

Diffeomorphism Group Representations in Relativistic Quantum Field Theory

Energy Technology Data Exchange (ETDEWEB)

Goldin, Gerald A. [Rutgers Univ., Piscataway, NJ (United States); Sharp, David H. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2017-12-20

We explore the role played by the di eomorphism group and its unitary representations in relativistic quantum eld theory. From the quantum kinematics of particles described by representations of the di eomorphism group of a space-like surface in an inertial reference frame, we reconstruct the local relativistic neutral scalar eld in the Fock representation. An explicit expression for the free Hamiltonian is obtained in terms of the Lie algebra generators (mass and momentum densities). We suggest that this approach can be generalized to elds whose quanta are spatially extended objects.

Associated quantum vector bundles and symplectic structure on a quantum space

International Nuclear Information System (INIS)

Coquereaux, R.; Garcia, A.O.; Trinchero, R.

2000-01-01

We define a quantum generalization of the algebra of functions over an associated vector bundle of a principal bundle. Here the role of a quantum principal bundle is played by a Hopf-Galois extension. Smash products of an algebra times a Hopf algebra H are particular instances of these extensions, and in these cases we are able to define a differential calculus over their associated vector bundles without requiring the use of a (bicovariant) differential structure over H. Moreover, if H is coquasitriangular, it coacts naturally on the associated bundle, and the differential structure is covariant. We apply this construction to the case of the finite quotient of the SL q (2) function Hopf algebra at a root of unity (q 3 = 1) as the structure group, and a reduced 2-dimensional quantum plane as both the 'base manifold' and fibre, getting an algebra which generalizes the notion of classical phase space for this quantum space. We also build explicitly a differential complex for this phase space algebra, and find that levels 0 and 2 support a (co)representation of the quantum symplectic group. On this phase space we define vector fields, and with the help of the Sp q structure we introduce a symplectic form relating 1-forms to vector fields. This leads naturally to the introduction of Poisson brackets, a necessary step to do 'classical' mechanics on a quantum space, the quantum plane. (author)

Tailoring surface groups of carbon quantum dots to improve photoluminescence behaviors

International Nuclear Information System (INIS)

Tian, Ruixue; Hu, Shengliang; Wu, Lingling; Chang, Qing; Yang, Jinlong; Liu, Jun

2014-01-01

Highlights: • We develop a facile and green method to tailor surface groups. • Photoluminescence behaviors of carbon quantum dots are improved by tailoring their surface groups. • Highly luminescent efficiency is produced by amino-hydrothermal treatment of reduced carbon quantum dots. - Abstract: A facile and green method to tailor surface groups of carbon quantum dots (CQDs) is developed by hydrothermal treatment in an autoclave. The photoluminescence (PL) behaviors of CQDs depend on the types of surface groups. Highly efficient photoluminescence is obtained through amino-hydrothermal treatment of the CQDs reduced by NaBH 4 . The effects of surface groups on PL behavior are attributed to the degrees of energy band bending induced by surface groups

Quantum theory, groups and representations an introduction

CERN Document Server

Woit, Peter

2017-01-01

This text systematically presents the basics of quantum mechanics, emphasizing the role of Lie groups, Lie algebras, and their unitary representations. The mathematical structure of the subject is brought to the fore, intentionally avoiding significant overlap with material from standard physics courses in quantum mechanics and quantum field theory. The level of presentation is attractive to mathematics students looking to learn about both quantum mechanics and representation theory, while also appealing to physics students who would like to know more about the mathematics underlying the subject. This text showcases the numerous differences between typical mathematical and physical treatments of the subject. The latter portions of the book focus on central mathematical objects that occur in the Standard Model of particle physics, underlining the deep and intimate connections between mathematics and the physical world. While an elementary physics course of some kind would be helpful to the reader, no specific ...

PREFACE Quantum Groups, Quantum Foundations and Quantum Information: a Festschrift for Tony Sudbery

Science.gov (United States)

Weigert, Stefan

2010-11-01

On 29 July 2008, Professor Anthony Thomas Sudbery - known as Tony to his friends and colleagues - celebrated his 65th birthday. To mark this occasion and to honour Tony's scientific achievements, a 2-day Symposion was held at the University of York on 29-30 September 2008 under the sponsorship of the Institute of Physics and the London Mathematical Society. The breadth of Tony's research interests was reflected in the twelve invited lectures by A Beige, I Bengtsson, K Brown, N Cerf, E Corrigan, J Ladyman, A J Macfarlane, S Majid, C Manogue, S Popescu, J Ryan and R W Tucker. This Festschrift, also made possible by the generosity of the IOP and the LMS, reproduces the majority of these contributions together with other invited papers. Tony obtained his PhD from the University of Cambridge in 1970. His thesis, written under the guidance of Alan Macfarlane, is entitled Some aspects of chiral su(3) × su(3) symmetry in hadron dynamics. He arrived in York in 1971 with his wife Rodie, two young daughters, a lively mind and a very contemporary shock of hair. He was at that stage interested in mathematical physics and so was classed as an applied mathematician in the departmental division in place at that time. But luckily Tony did not fit into this category. His curiosity is combined with a good nose for problems and his capacity for knocking off conjectures impressed us all. Within a short time of his arrival he was writing papers on group theory, complex analysis and combinatorics, while continuing to work on quantum mechanics. His important paper on quaternionic analysis is an example of the imagination and elegance of his ideas. By developing a derivative, he replaced the relatively obscure analytical theory of quaternions by one informed by modern complex analysis. Other interests emerged, centred round the quantum: quantum mechanics and its foundations, quantum groups and quantum information. He didn't just dabble in these areas but mastered them, gaining a national

Evaluation of quantum-chemical methods of radiolysis stability for macromolecular structures

International Nuclear Information System (INIS)

Postolache, Cristian; Matei, Lidia

2005-01-01

The behavior of macromolecular structures in ionising fields was analyzed by quantum-chemical methods. In this study the primary radiolytic effect was analyzed using a two-step radiolytic mechanism: a) ionisation of molecule and spatial redistribution of atoms in order to reach a minimum value of energy, characteristic to the quantum state; b) neutralisation of the molecule by electron capture and its rapid dissociation into free radicals. Chemical bonds suspected to break are located in the distribution region of LUMO orbital and have minimal homolytic dissociation energies. Representative polymer structures (polyethylene, polypropylene, polystyrene, poly α and β polystyrene, polyisobutylene, polytetrafluoroethylene, poly methylsiloxanes) were analyzed. (authors)

Chemical bond fundamental aspects of chemical bonding

CERN Document Server

Frenking, Gernot

2014-01-01

This is the perfect complement to ""Chemical Bonding - Across the Periodic Table"" by the same editors, who are two of the top scientists working on this topic, each with extensive experience and important connections within the community. The resulting book is a unique overview of the different approaches used for describing a chemical bond, including molecular-orbital based, valence-bond based, ELF, AIM and density-functional based methods. It takes into account the many developments that have taken place in the field over the past few decades due to the rapid advances in quantum chemica

Renormalization group in quantum mechanics

International Nuclear Information System (INIS)

Polony, J.

1996-01-01

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

LLNL Chemical Kinetics Modeling Group

Energy Technology Data Exchange (ETDEWEB)

Pitz, W J; Westbrook, C K; Mehl, M; Herbinet, O; Curran, H J; Silke, E J

2008-09-24

The LLNL chemical kinetics modeling group has been responsible for much progress in the development of chemical kinetic models for practical fuels. The group began its work in the early 1970s, developing chemical kinetic models for methane, ethane, ethanol and halogenated inhibitors. Most recently, it has been developing chemical kinetic models for large n-alkanes, cycloalkanes, hexenes, and large methyl esters. These component models are needed to represent gasoline, diesel, jet, and oil-sand-derived fuels.

Infinite dimensional groups and algebras in quantum physics

International Nuclear Information System (INIS)

Ottesen, J.T.

1995-01-01

This book is an introduction to the application of infite-dimensional groups and algebras in quantum physics. Especially considered are the spin representation of the infinite-dimensional orthogonal group, the metaplectic representation of the infinite-dimensional symplectic groups, and Loop and Virasoro algebras. (HSI)

Reducibility of quantum representations of mapping class groups

DEFF Research Database (Denmark)

Andersen, Jørgen Ellegaard; Fjelstad, Jens

2010-01-01

that the quantum representations of all the mapping class groups built from the modular tensor category are reducible. In particular, for SU(N) we get reducibility for certain levels and ranks. For the quantum SU(2) Reshetikhin–Turaev theory we construct a decomposition for all even levels. We conjecture...... this decomposition is a complete decomposition into irreducible representations for high enough levels....

On the geometry of inhomogeneous quantum groups

Energy Technology Data Exchange (ETDEWEB)

Aschieri, Paolo [Scuola Normale Superiore, Pisa (Italy)

1998-01-01

The author gives a pedagogical introduction to the differential calculus on quantum groups by stressing at all stages the connection with the classical case. He further analyzes the relation between differential calculus and quantum Lie algebra of left (right) invariant vectorfields. Equivalent definitions of bicovariant differential calculus are studied and their geometrical interpretation is explained. From these data he constructs and analyzes the space of vectorfields, and naturally introduces a contraction operator and a Lie derivative. Their properties are discussed.

Group-III vacancy induced InxGa1-xAs quantum dot interdiffusion

International Nuclear Information System (INIS)

Djie, H. S.; Wang, D.-N.; Ooi, B. S.; Hwang, J. C. M.; Gunawan, O.

2006-01-01

The impact of group-III vacancy diffusion, generated during dielectric cap induced intermixing, on the energy state transition and the inhomogeneity reduction in the InGaAs/GaAs quantum-dot structure is investigated. We use a three-dimensional quantum-dot diffusion model and photoluminescence data to determine the thermal and the interdiffusion properties of the quantum dot. The band gap energy variation related to the dot uniformity is found to be dominantly affected by the height fluctuation. A group-III vacancies migration energy H m for InGaAs quantum dots of 1.7 eV was deduced. This result is similar to the value obtained from the bulk and GaAs/AlGaAs quantum-well materials confirming the role of SiO 2 capping enhanced group-III vacancy induced interdiffusion in the InGaAs quantum dots

Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method.

Science.gov (United States)

Watanabe, Hiroshi C; Kubillus, Maximilian; Kubař, Tomáš; Stach, Robert; Mizaikoff, Boris; Ishikita, Hiroshi

2017-07-21

In the condensed phase, quantum chemical properties such as many-body effects and intermolecular charge fluctuations are critical determinants of the solvation structure and dynamics. Thus, a quantum mechanical (QM) molecular description is required for both solute and solvent to incorporate these properties. However, it is challenging to conduct molecular dynamics (MD) simulations for condensed systems of sufficient scale when adapting QM potentials. To overcome this problem, we recently developed the size-consistent multi-partitioning (SCMP) quantum mechanics/molecular mechanics (QM/MM) method and realized stable and accurate MD simulations, using the QM potential to a benchmark system. In the present study, as the first application of the SCMP method, we have investigated the structures and dynamics of Na + , K + , and Ca 2+ solutions based on nanosecond-scale sampling, a sampling 100-times longer than that of conventional QM-based samplings. Furthermore, we have evaluated two dynamic properties, the diffusion coefficient and difference spectra, with high statistical certainty. Furthermore the calculation of these properties has not previously been possible within the conventional QM/MM framework. Based on our analysis, we have quantitatively evaluated the quantum chemical solvation effects, which show distinct differences between the cations.

A remark on the motivic Galois group and the quantum coadjoint action

International Nuclear Information System (INIS)

Grosse, H.; Schlesinger, K.-G.

2006-01-01

It has been suggested that the Grothendieck-Teichmueller group GT should act on the Duflo isomorphism of su(2), but the corresponding realization of GT turned out to be trivial. We show that a solvable quotient of the motivic Galois group - which is supposed to agree with GT - is closely related to the quantum coadjoint action on U q (sl 2 ) for q a root of unity, i.e. in the quantum group case one has a nontrivial realization of a quotient of the motivic Galois group. From a discussion of the algebraic properties of this realization we conclude that in more general cases than U q (sl 2 ) it should be related to a quantum version of the motivic Galois group. Finally, we discuss the relation of our construction to quantum field and string theory and explain what we believe to be the 'physical reason' behind this relation between the motivic Galois group and the quantum coadjoint action. This might be a starting point for the generalization of our construction to more involved examples. (orig.)

Paragrassmann analysis and quantum groups

International Nuclear Information System (INIS)

Filippov, A.T.; Isaev, A.P.; Kurdikov, A.B.

1992-01-01

Paragrassmann algebras with one and many paragrassmann variables are considered from the algebraic point of view without using the Green anzatz. A differential operator with respect to paragrassmann variable and a covariant para-super-derivative are introduced giving a natural generalization of the Grassmann calculus to a paragrassmann one. Deep relations between paragrassmann and quantum groups with deformation parameters being root of unity are established. 20 refs

Quantum Dots Embedded in Graphene Nanoribbons by Chemical Substitution

DEFF Research Database (Denmark)

Carbonell-Sanroma, Eduard; Brandimarte, Pedro; Balog, Richard

2017-01-01

Bottom-up chemical reactions of selected molecular precursors on a gold surface can produce high quality graphene nanoribbons (GNRs). Here, we report on the formation of quantum dots embedded in an armchair GNR by substitutional inclusion of pairs of boron atoms into the GNR backbone. The boron...

Holographic Quantum States

International Nuclear Information System (INIS)

Osborne, Tobias J.; Eisert, Jens; Verstraete, Frank

2010-01-01

We show how continuous matrix product states of quantum fields can be described in terms of the dissipative nonequilibrium dynamics of a lower-dimensional auxiliary boundary field by demonstrating that the spatial correlation functions of the bulk field correspond to the temporal statistics of the boundary field. This equivalence (1) illustrates an intimate connection between the theory of continuous quantum measurement and quantum field theory, (2) gives an explicit construction of the boundary field allowing the extension of real-space renormalization group methods to arbitrary dimensional quantum field theories without the introduction of a lattice parameter, and (3) yields a novel interpretation of recent cavity QED experiments in terms of quantum field theory, and hence paves the way toward observing genuine quantum phase transitions in such zero-dimensional driven quantum systems.

From quantum chemical formation free energies to evaporation rates

Directory of Open Access Journals (Sweden)

I. K. Ortega

2012-01-01

Full Text Available Atmospheric new particle formation is an important source of atmospheric aerosols. Large efforts have been made during the past few years to identify which molecules are behind this phenomenon, but the actual birth mechanism of the particles is not yet well known. Quantum chemical calculations have proven to be a powerful tool to gain new insights into the very first steps of particle formation. In the present study we use formation free energies calculated by quantum chemical methods to estimate the evaporation rates of species from sulfuric acid clusters containing ammonia or dimethylamine. We have found that dimethylamine forms much more stable clusters with sulphuric acid than ammonia does. On the other hand, the existence of a very deep local minimum for clusters with two sulfuric acid molecules and two dimethylamine molecules hinders their growth to larger clusters. These results indicate that other compounds may be needed to make clusters grow to larger sizes (containing more than three sulfuric acid molecules.

Quantum chemical and spectroscopic analysis of calcium hydroxyapatite and related materials

International Nuclear Information System (INIS)

Khavryuchenko, V.D.; Khavryuchenko, O.V.; Lisnyak, V.V.

2007-01-01

Amorphous calcium hydroxyapatite was examined by vibrational spectroscopy (Raman and infra-red (IR)) and quantum chemical simulation techniques. The structures and vibrational (IR, Raman and inelastic neutron scattering) spectra of PO 4 3- ion, Ca 3 (PO 4 ) 2 , [Ca 3 (PO 4 ) 2 ] 3 , Ca 5 (PO 4 ) 3 OH, CaHPO 4 , [CaHPO 4 ] 2 , Ca 3 (PO 4 ) 2 .H 2 O, Ca 3 (PO 4 ) 2 .2H 2 O and Ca 3 (PO 4 ) 2 .3H 2 O clusters were quantum chemically simulated at ab initio and semiempirical levels of approximation. A complete coordinate analysis of the vibrational spectra was performed. The comparison of the theoretically simulated spectra with the experimental ones allows to identify correctly the phase composition of the amorphous calcium hydroxyapatite and related materials. The shape of the bands in the IR spectra of the hydroxoapatite can be used in order to characterize the structural properties of the material, e.g., the PO 4 3- ion status, the degree of hydrolysis of the material and the presence of hydrolysis products. - Graphical abstract: The structure of the quantum chemically optimized Ca 5 (PO 4 ) 3 (OH) cluster, which was used for vibrations spectra simulation

Endomorphism Algebras of Tensor Powers of Modules for Quantum Groups

DEFF Research Database (Denmark)

Andersen, Therese Søby

We determine the ring structure of the endomorphism algebra of certain tensor powers of modules for the quantum group of sl2 in the case where the quantum parameter is allowed to be a root of unity. In this case there exists -- under a suitable localization of our ground ring -- a surjection from...... the group algebra of the braid group to the endomorphism algebra of any tensor power of the Weyl module with highest weight 2. We take a first step towards determining the kernel of this map by reformulating well-known results on the semisimplicity of the Birman-Murakami-Wenzl algebra in terms of the order...... of the quantum parameter. Before we arrive at these main results, we investigate the structure of the endomorphism algebra of the tensor square of any Weyl module....

Multi-group dynamic quantum secret sharing with single photons

Energy Technology Data Exchange (ETDEWEB)

Liu, Hongwei [School of Science and State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876 (China); Ma, Haiqiang, E-mail: hqma@bupt.edu.cn [School of Science and State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876 (China); Wei, Kejin [School of Science and State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876 (China); Yang, Xiuqing [School of Science, Beijing Jiaotong University, Beijing 100044 (China); Qu, Wenxiu; Dou, Tianqi; Chen, Yitian; Li, Ruixue; Zhu, Wu [School of Science and State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876 (China)

2016-07-15

In this letter, we propose a novel scheme for the realization of single-photon dynamic quantum secret sharing between a boss and three dynamic agent groups. In our system, the boss can not only choose one of these three groups to share the secret with, but also can share two sets of independent keys with two groups without redistribution. Furthermore, the security of communication is enhanced by using a control mode. Compared with previous schemes, our scheme is more flexible and will contribute to a practical application. - Highlights: • A multi-group dynamic quantum secret sharing with single photons scheme is proposed. • Any one of the groups can be chosen to share secret through controlling the polarization of photons. • Two sets of keys can be shared simultaneously without redistribution.

New construction of quantum error-avoiding codes via group representation of quantum stabilizer codes

Energy Technology Data Exchange (ETDEWEB)

Xiao, Hailin [Wenzhou University, College of Physics and Electronic Information Engineering, Wenzhou (China); Southeast University, National Mobile Communications Research Laboratory, Nanjing (China); Guilin University of Electronic Technology, Ministry of Education, Key Laboratory of Cognitive Radio and Information Processing, Guilin (China); Zhang, Zhongshan [University of Science and Technology Beijing, Beijing Engineering and Technology Research Center for Convergence Networks and Ubiquitous Services, Beijing (China); Chronopoulos, Anthony Theodore [University of Texas at San Antonio, Department of Computer Science, San Antonio, TX (United States)

2017-10-15

In quantum computing, nice error bases as generalization of the Pauli basis were introduced by Knill. These bases are known to be projective representations of finite groups. In this paper, we propose a group representation approach to the study of quantum stabilizer codes. We utilize this approach to define decoherence-free subspaces (DFSs). Unlike previous studies of DFSs, this type of DFSs does not involve any spatial symmetry assumptions on the system-environment interaction. Thus, it can be used to construct quantum error-avoiding codes (QEACs) that are fault tolerant automatically. We also propose a new simple construction of QEACs and subsequently develop several classes of QEACs. Finally, we present numerical simulation results encoding the logical error rate over physical error rate on the fidelity performance of these QEACs. Our study demonstrates that DFSs-based QEACs are capable of providing a generalized and unified framework for error-avoiding methods. (orig.)

Epistemic Primacy vs. Ontological Elusiveness of Spatial Extension: Is There an Evolutionary Role for the Quantum?

Science.gov (United States)

Pauri, Massimo

2011-11-01

A critical re-examination of the history of the concepts of space (including spacetime of general relativity and relativistic quantum field theory) reveals a basic ontological elusiveness of spatial extension, while, at the same time, highlighting the fact that its epistemic primacy seems to be unavoidably imposed on us (as stated by A.Einstein "giving up the extensional continuum … is like to breathe in airless space"). On the other hand, Planck's discovery of the atomization of action leads to the fundamental recognition of an ontology of non-spatial, abstract entities (Quine) for the quantum level of reality (QT), as distinguished from the necessarily spatio-temporal, experimental revelations ( measurements). The elementary quantum act (measured by Planck's constant) has neither duration nor extension, and any genuinely quantum process literally does not belong in the Raum and time of our experience. As Heisenberg stresses: "Während also die klassische Physik ein objectives Geschehen in Raum and Zeit zum Gegenstand hat, für dessen Existenz seine Beobachtung völlig irrelevant war, behandelt die Quantentheorie Vorgänge, die sozusagen nur in den Momenten der Beobachtung als raumzeitliche Phänomene aufleuchten, und über die in der zwischenzeit anschaulische physikalische Aussagen sinloss sind". An admittedly speculative, hazardous conjecture is then advanced concerning the relation of such quantum ontology with the role of the pre-phenomenal continuum (Husserl) in the perception of macroscopically distinguishable objects in the Raum and time of our experience. Although rather venturesome, it brings together important philosophical issues. Coherently with recent general results in works on the foundations of QT, it is assumed that the linearity of quantum dynamical evolution does not apply to the central nervous system of living beings at a certain level of the evolutionary ramification and at the pre-conscious stage of subjectivity. Accordingly

Use of ab initio quantum chemical methods in battery technology

Energy Technology Data Exchange (ETDEWEB)

Deiss, E [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

1997-06-01

Ab initio quantum chemistry can nowadays predict physical and chemical properties of molecules and solids. An attempt should be made to use this tool more widely for predicting technologically favourable materials. To demonstrate the use of ab initio quantum chemistry in battery technology, the theoretical energy density (energy per volume of active electrode material) and specific energy (energy per mass of active electrode material) of a rechargeable lithium-ion battery consisting of a graphite electrode and a nickel oxide electrode has been calculated with this method. (author) 1 fig., 1 tab., 7 refs.

The real symplectic groups quantum mechanics and optics

International Nuclear Information System (INIS)

Arvind; Mukunda, N.

1995-01-01

We present a utilitarian review of the family of matrix groups Sp(2n,R), in a form suited to various applications both in optics and quantum mechanics. We contrast these groups and their geometry with the much more familiar Euclidean and unitary geometries. Both the properties of finite group elements and of the Lie algebra are studied, and special attention is paid to the so-called unitary metaplectic representation of Sp(2n,R). Global decomposition theorems, interesting subgroups and their generators are described. Turning to n-mode quantum systems, we define and study their variance matrices in general states, the implications of the Heisenberg uncertainty principles, and developed a U(n)-invariant squeezing criterion. The particular properties of Wigner distributions and Gaussian pure state wavefunctions under Sp(2n,R) action are delineated. (author). 22 refs

Improved performance of nanowire–quantum-dot–polymer solar cells by chemical treatment of the quantum dot with ligand and solvent materials

International Nuclear Information System (INIS)

Nadarajah, A; Smith, T; Könenkamp, R

2012-01-01

We report a nanowire–quantum-dot–polymer solar cell consisting of a chemically treated CdSe quantum dot film deposited on n-type ZnO nanowires. The electron and hole collecting contacts are a fluorine-doped tin-oxide/zinc oxide layer and a P3HT/Au layer. This device architecture allows for enhanced light absorption and an efficient collection of photogenerated carriers. A detailed analysis of the chemical treatment of the quantum dots, their deposition, and the necessary annealing processes are discussed. We find that the surface treatment of CdSe quantum dots with pyridine, and the use of 1,2-ethanedithiol (EDT) ligands, critically improves the device performance. Annealing at 380 °C for 2 h is found to cause a structural conversion of the CdSe from its initial isolated quantum dot arrangement into a polycrystalline film with excellent surface conformality, thereby resulting in a further enhancement of device performance. Moreover, long-term annealing of 24 h leads to additional increases in device efficiency. Our best conversion efficiency reached for this type of cell is 3.4% under 85 mW cm −2 illumination. (paper)

Chemical composition of chicken meat produced in extensive indoor ...

African Journals Online (AJOL)

Cooled carcasses were dissected into primal cuts. Breast and leg muscle (thigh and drumstick) samples were used for chemical analyses. The obtained results suggested that free range rearing system was more favourable than extensive indoor system, as it resulted in a significantly higher protein content and a lower fat ...

Green wet chemical route to synthesize capped CdSe quantum dots

Indian Academy of Sciences (India)

In the present work, we report green synthesis of tartaric acid (TA) and triethanolamine (TEA) capped ... CdSe quantum dots; chemical bath deposition; capping; green chemistry; nanomaterials. 1. .... at high concentration of nanoparticles.

Quantum chemical aided prediction of the thermal decomposition mechanisms and temperatures of ionic liquids

International Nuclear Information System (INIS)

Kroon, Maaike C.; Buijs, Wim; Peters, Cor J.; Witkamp, Geert-Jan

2007-01-01

The long-term thermal stability of ionic liquids is of utmost importance for their industrial application. Although the thermal decomposition temperatures of various ionic liquids have been measured previously, experimental data on the thermal decomposition mechanisms and kinetics are scarce. It is desirable to develop quantitative chemical tools that can predict thermal decomposition mechanisms and temperatures (kinetics) of ionic liquids. In this work ab initio quantum chemical calculations (DFT-B3LYP) have been used to predict thermal decomposition mechanisms, temperatures and the activation energies of the thermal breakdown reactions. These quantum chemical calculations proved to be an excellent method to predict the thermal stability of various ionic liquids

Group contractions in quantum field theory

International Nuclear Information System (INIS)

Concini, C. De; Vitiello, G.

1979-01-01

General theorems are given for SU(n) and SO(n). A projective geometry argument is also presented with disclosure of the occurrence a group contraction mechanism as a geometric consequence of spontaneous breakdown of symmetry. It is also shown that a contraction of the conformal group gives account of the number of degrees of freedom of an n-pseudoparticle system in an Euclidean SU(2) gauge invariant Yang-Mills theory, in agreement with the result obtained by algebraic geometry methods. Low-energy theorems and ordered states symmetry patterns are observable manifestations of group contractions. These results seem to support the conjecture that the transition from quantum to classical physics involves a group contraction mechanism. (author)

An introduction to quantum groups and non-commutative differential calculus

International Nuclear Information System (INIS)

Azcarraga, J.A. de; Rodenas, F.

1995-01-01

An introduction to quantum groups and quantum spaces is presented, and the non-commutative calculus on them is discussed. The case of q-Minkowski space is presented as an illustrative example. A set of useful expressions and formulae are collected in an appendix. 45 refs

Differential multiple quantum relaxation caused by chemical exchange outside the fast exchange limit

International Nuclear Information System (INIS)

Wang Chunyu; Palmer, Arthur G.

2002-01-01

Differential relaxation of multiple quantum coherences is a signature for chemical exchange processes in proteins. Previous analyses of experimental data have used theoretical descriptions applicable only in the limit of fast exchange. Theoretical expressions for differential relaxation rate constants that are accurate outside fast exchange are presented for two-spin-system subject to two-site chemical exchange. The theoretical expressions are validated using experimental results for 15 N- 1 H relaxation in basic pancreatic trypsin inhibitor. The new theoretical expression is valuable for identification and characterization of exchange processes in proteins using differential relaxation of multiple quantum coherences

Quantum Computer Games: Quantum Minesweeper

Science.gov (United States)

Gordon, Michal; Gordon, Goren

2010-01-01

The computer game of quantum minesweeper is introduced as a quantum extension of the well-known classical minesweeper. Its main objective is to teach the unique concepts of quantum mechanics in a fun way. Quantum minesweeper demonstrates the effects of superposition, entanglement and their non-local characteristics. While in the classical…

Quasi quantum group covariant q-oscillators

International Nuclear Information System (INIS)

Schomerus, V.

1992-05-01

If q is a p-th root of unity there exists a quasi-co-associative truncated quantum group algebra U T q (sl 2 ) whose indecomposable representations are the physical representations of U q (sl 2 ), whose co-product yields the truneated tensor product of physical representations of U q (sl 2 ), and whose R-matrix satisfies quasi Yang Baxter equations. For primitive p-th roots q, we consider a 2-dimensional q-oscillator which admits U T q (sl 2 ) as a symmetry algebra. Its wave functions lie in a space F T q of 'functions on the truncated quantum plane', i.e. of polynomials in noncommuting complex coordinate functions z a , on which multiplication operators Z a and the elements of U T q (sl 2 ) can act. This illustrates the concept of quasi quantum planes. Due to the truncation, the Hilbert space of states is finite dimensional. The subspaces F T(n) of monomials in x a of n-th degree vanish for n ≥ p-1, and F T(n) carries the 2J+1 dimensional irreducible representation of U T q (sl 2 ) if n=2J, J=0, 1/2, ... 1/2(p-2). Partial derivatives δ a are introduced. We find a *-operation on the algebra of multiplication operators Z i and derivatives δ b such that the adjoints Z * a act as differentiation on the truncated quantum plane. Multiplication operators Z a ('creation operators') and their adjoints ('annihilation operators') obey q -1/2 -commutation relations. The *-operation is used to determine a positive definite scalar product on the truncated quantum plane F T q . Some natural candidates of Hamiltonians for the q-oscillators are determined. (orig./HSI)

L^2-Betti numbers of rigid C*-tensor categories and discrete quantum groups

DEFF Research Database (Denmark)

Kyed, David; Raum, Sven; Vaes, Stefaan

2017-01-01

of the representation category $Rep(G)$ and thus, in particular, invariant under monoidal equivalence. As an application, we obtain several new computations of $L^2$-Betti numbers for discrete quantum groups, including the quantum permutation groups and the free wreath product groups. Finally, we obtain upper bounds...

A Third-Party E-Payment Protocol Based on Quantum Group Blind Signature

Science.gov (United States)

Zhang, Jian-Zhong; Yang, Yuan-Yuan; Xie, Shu-Cui

2017-09-01

A third-party E-payment protocol based on quantum group blind signature is proposed in this paper. Our E-payment protocol could protect user's anonymity as the traditional E-payment systems do, and also have unconditional security which the classical E-payment systems can not provide. To achieve that, quantum key distribution, one-time pad and quantum group blind signature are adopted in our scheme. Furthermore, if there were a dispute, the manager Trent can identify who tells a lie.

Group covariant protocols for quantum string commitment

International Nuclear Information System (INIS)

Tsurumaru, Toyohiro

2006-01-01

We study the security of quantum string commitment (QSC) protocols with group covariant encoding scheme. First we consider a class of QSC protocol, which is general enough to incorporate all the QSC protocols given in the preceding literatures. Then among those protocols, we consider group covariant protocols and show that the exact upperbound on the binding condition can be calculated. Next using this result, we prove that for every irreducible representation of a finite group, there always exists a corresponding nontrivial QSC protocol which reaches a level of security impossible to achieve classically

Quantum Monte Carlo tunneling from quantum chemistry to quantum annealing

Science.gov (United States)

Mazzola, Guglielmo; Smelyanskiy, Vadim N.; Troyer, Matthias

2017-10-01

Quantum tunneling is ubiquitous across different fields, from quantum chemical reactions and magnetic materials to quantum simulators and quantum computers. While simulating the real-time quantum dynamics of tunneling is infeasible for high-dimensional systems, quantum tunneling also shows up in quantum Monte Carlo (QMC) simulations, which aim to simulate quantum statistics with resources growing only polynomially with the system size. Here we extend the recent results obtained for quantum spin models [Phys. Rev. Lett. 117, 180402 (2016), 10.1103/PhysRevLett.117.180402], and we study continuous-variable models for proton transfer reactions. We demonstrate that QMC simulations efficiently recover the scaling of ground-state tunneling rates due to the existence of an instanton path, which always connects the reactant state with the product. We discuss the implications of our results in the context of quantum chemical reactions and quantum annealing, where quantum tunneling is expected to be a valuable resource for solving combinatorial optimization problems.

Topological quantum field theories in terms of coloured graphs associated to quantum groups

International Nuclear Information System (INIS)

Karowski, M.

1993-01-01

Apart from obvious mathematical applications the investigation is motivated by the problem of braid group statistics in physics. Statistics is one of the central concepts in many body quantum systems. Consider a system of two identical particles located at x 1 and x 2 in R d with Schroedinger wave function ψ(x 1 , x 2 ). Under the exchange of particles with these coordinates one usually has Bose or Fermi statistics in case ψ(x 2 , x 1 )=±ψ(x-1,x T 2). For a quick access to the problem consider the following classical geometric space-time description of the exchange of position for two identical particles, reflecting itself in two quantum mechanical transformation laws. We briefly review the set-up of topological quantum field theory and present our new formulation in terms of coloured graphs. (orig.)

Chemically modulated graphene quantum dot for tuning the photoluminescence as novel sensory probe

Science.gov (United States)

Hwang, Eunhee; Hwang, Hee Min; Shin, Yonghun; Yoon, Yeoheung; Lee, Hanleem; Yang, Junghee; Bak, Sora; Lee, Hyoyoung

2016-12-01

A band gap tuning of environmental-friendly graphene quantum dot (GQD) becomes a keen interest for novel applications such as photoluminescence (PL) sensor. Here, for tuning the band gap of GQD, a hexafluorohydroxypropanyl benzene (HFHPB) group acted as a receptor of a chemical warfare agent was chemically attached on the GQD via the diazonium coupling reaction of HFHPB diazonium salt, providing new HFHPB-GQD material. With a help of the electron withdrawing HFHPB group, the energy band gap of the HFHPB-GQD was widened and its PL decay life time decreased. As designed, after addition of dimethyl methyl phosphonate (DMMP), the PL intensity of HFHPB-GQD sensor sharply increased up to approximately 200% through a hydrogen bond with DMMP. The fast response and short recovery time was proven by quartz crystal microbalance (QCM) analysis. This HFHPB-GQD sensor shows highly sensitive to DMMP in comparison with GQD sensor without HFHPB and graphene. In addition, the HFHPB-GQD sensor showed high selectivity only to the phosphonate functional group among many other analytes and also stable enough for real device applications. Thus, the tuning of the band gap of the photoluminescent GQDs may open up new promising strategies for the molecular detection of target substrates.

Braided matrix structure of the Sklyanin algebra and of the quantum Lorentz group

International Nuclear Information System (INIS)

Majid, S.

1993-01-01

Braided groups and braided matrices are novel algebraic structures living in braided or quasitensor categories. As such they are a generalization of super-groups and super-matrices to the case of braid statistics. Here we construct braided group versions of the standard quantum groups U q (g). They have the same FRT generators l ± but a matrix braided-coproduct ΔL=LxL, where L=l + Sl - , and are self-dual. As an application, the degenerate Sklyanin algebra is shown to be isomorphic to the braided matrices BM 1 (2); it is a braided-commutative bialgebra in a braided category. As a second application, we show that the quantum double D(U q (sl 2 )) (also known as the 'quantum Lorentz group') is the semidirect product as an algebra of two copies of U q (sl 2 ), and also a semidirect product as a coalgebra if we use braid statistics. We find various results of this type for the doubles of general quantum groups and their semi-limits as doubles of the Lie algebras of Poisson Lie groups. (orig.)

Representations of braid group obtained from quantum sl(3) enveloping algebra

International Nuclear Information System (INIS)

Ma Zhongqi.

1989-07-01

The quantum Clebsch-Gordan coefficients for the coproduct 6x6 of the quantum sl(3) enveloping algebra are computed. Based on the representation 6, the representation of the braid group and the corresponding link polynomial are obtained. The link polynomials based on the representations of the quantum sl(3) enveloping algebra with one row Young tableau are discussed. (author). 11 refs, 3 tabs

Extension of PT-symmetric quantum mechanics to quantum field theory with cubic interaction

International Nuclear Information System (INIS)

Bender, Carl M.; Brody, Dorje C.; Jones, Hugh F.

2004-01-01

It has recently been shown that a non-Hermitian Hamiltonian H possessing an unbroken PT symmetry (i) has a real spectrum that is bounded below, and (ii) defines a unitary theory of quantum mechanics with positive norm. The proof of unitarity requires a linear operator C, which was originally defined as a sum over the eigenfunctions of H. However, using this definition to calculate C is cumbersome in quantum mechanics and impossible in quantum field theory. An alternative method is devised here for calculating C directly in terms of the operator dynamical variables of the quantum theory. This method is general and applies to a variety of quantum mechanical systems having several degrees of freedom. More importantly, this method is used to calculate the C operator in quantum field theory. The C operator is a time-independent observable in PT-symmetric quantum field theory

Diagram Techniques in Group Theory

Science.gov (United States)

Stedman, Geoffrey E.

2009-09-01

Preface; 1. Elementary examples; 2. Angular momentum coupling diagram techniques; 3. Extension to compact simple phase groups; 4. Symmetric and unitary groups; 5. Lie groups and Lie algebras; 6. Polarisation dependence of multiphoton processes; 7. Quantum field theoretic diagram techniques for atomic systems; 8. Applications; Appendix; References; Indexes.

Physico-chemical mechanism for the vapors sensitivity of photoluminescent InP quantum dots

Science.gov (United States)

Prosposito, P.; De Angelis, R.; De Matteis, F.; Hatami, F.; Masselink, W. T.; Zhang, H.; Casalboni, M.

2016-03-01

InP/InGaP surface quantum dots are interesting materials for optical chemical sensors since they present an intense emission at room temperature, whose intensity changes rapidly and reversibly depending on the composition of the environmental atmosphere. We present here their emission properties by time resolved photoluminescence spectroscopy investigation and we discuss the physico-chemical mechanism behind their sensitivity to the surrounding atmosphere. Photoluminescence transients in inert atmosphere (N2) and in solvent vapours of methanol, clorophorm, acetone and water were measured. The presence of vapors of clorophorm, acetone and water showed a very weak effect on the transient times, while an increase of up to 15% of the decay time was observed for methanol vapour exposure. On the basis of the vapor molecule nature (polarity, proticity, steric hindrance, etc.) and of the interaction of the vapor molecules with the quantum dots surface a sensing mechanism involving quantum dots non-radiative surface states is proposed.

Physico-chemical mechanism for the vapors sensitivity of photoluminescent InP quantum dots

International Nuclear Information System (INIS)

Prosposito, P.; De Angelis, R.; De Matteis, F.; Casalboni, M.; Hatami, F.; Masselink, W.T.; Zhang, H.

2016-01-01

InP/InGaP surface quantum dots are interesting materials for optical chemical sensors since they present an intense emission at room temperature, whose intensity changes rapidly and reversibly depending on the composition of the environmental atmosphere. We present here their emission properties by time resolved photoluminescence spectroscopy investigation and we discuss the physico-chemical mechanism behind their sensitivity to the surrounding atmosphere. Photoluminescence transients in inert atmosphere (N 2 ) and in solvent vapours of methanol, chloroform, acetone and water were measured. The presence of vapors of chloroform, acetone and water showed a very weak effect on the transient times, while an increase of up to 15% of the decay time was observed for methanol vapour exposure. On the basis of the vapor molecule nature (polarity, proticity, steric hindrance, etc.) and of the interaction of the vapor molecules with the quantum dots surface a sensing mechanism involving quantum dots non-radiative surface states is proposed. (paper)

SUCCESS AND PITFALLS OF THE DIELECTRIC CONTINUUM MODEL IN QUANTUM-CHEMICAL CALCULATIONS

NARCIS (Netherlands)

DEVRIES, AH; VANDUIJNEN, PT; JUFFER, AH

1993-01-01

Recently we presented an extension of the direct reaction field (DRF) method, in which a quantum system and a set of point charges and interacting polarizabilities are embedded in a continuum that is characterized by a dielectric constant epsilon and a finite ionic strength. The reaction field of

Computational screening of functional groups for capture of toxic industrial chemicals in porous materials.

Science.gov (United States)

Kim, Ki Chul; Fairen-Jimenez, David; Snurr, Randall Q

2017-12-06

A thermodynamic analysis using quantum chemical methods was carried out to identify optimal functional group candidates that can be included in metal-organic frameworks and activated carbons for the selective capture of toxic industrial chemicals (TICs) in humid air. We calculated the binding energies of 14 critical TICs plus water with a series of 10 functional groups attached to a naphthalene ring model. Using vibrational calculations, the free energies of adsorption were calculated in addition to the binding energies. Our results show that, in these systems, the binding energies and free energies follow similar trends. We identified copper(i) carboxylate as the optimal functional group (among those studied) for the selective binding of the majority of the TICs in humid air, and this functional group exhibits especially strong binding for sulfuric acid. Further thermodynamic analysis shows that the presence of water weakens the binding strength of sulfuric acid with the copper carboxylate group. Our calculations predict that functionalization of aromatic rings would be detrimental to selective capture of COCl 2 , CO 2 , and Cl 2 under humid conditions. Finally, we found that forming an ionic complex, H 3 O + HSO 4 - , between H 2 SO 4 and H 2 O via proton transfer is not favorable on copper carboxylate.

Differential geometry on Hopf algebras and quantum groups

International Nuclear Information System (INIS)

Watts, P.

1994-01-01

The differential geometry on a Hopf algebra is constructed, by using the basic axioms of Hopf algebras and noncommutative differential geometry. The space of generalized derivations on a Hopf algebra of functions is presented via the smash product, and used to define and discuss quantum Lie algebras and their properties. The Cartan calculus of the exterior derivative, Lie derivative, and inner derivation is found for both the universal and general differential calculi of an arbitrary Hopf algebra, and, by restricting to the quasitriangular case and using the numerical R-matrix formalism, the aforementioned structures for quantum groups are determined

The unitary-group formulation of quantum chemistry

International Nuclear Information System (INIS)

Campbell, L.L.

1990-01-01

The major part of this dissertation establishes group theoretical techniques that are applicable to the quantum-mechanical many-body atomic and molecular problems. Several matrix element evaluation methods for many-body states are developed. The generator commutation method using generator states is presented for the first time as a complete algorithm, and a computer implementation of the method is developed. A major result of this work is the development of a new method of calculation called the freeon tensor product (FTP) method. This method is much simpler and for many purposes superior to the GUGA procedure (graphical unitary group approach), widely used in configuration interaction calculations. This dissertation is also concerned with the prediction of atomic spectra. In principle spectra can be computed by the methods of ab initio quantum chemistry. In practice these computations are difficult, expensive, time consuming, and not uniformly successful. In this dissertation, the author employs a semi-empirical group theoretical analysis of discrete spectra is the exact analog of the Fourier analysis of continuous functions. In particular, he focuses on the spectra of atoms with incomplete p, d, and f shells. The formulas and techniques are derived in a fashion that apply equally well for more complex systems, as well as the isofreeon model of spherical nuclei

Schr\\"odinger group and quantum finance

OpenAIRE

Romero, Juan M.; Lavana, Ulises; Martínez, Elio

2013-01-01

Using the one dimensional free particle symmetries, the quantum finance symmetries are obtained. Namely, it is shown that Black-Scholes equation is invariant under Schr\\"odinger group. In order to do this, the one dimensional free non-relativistic particle and its symmetries are revisited. To get the Black-Scholes equation symmetries, the particle mass is identified as the inverse of square of the volatility. Furthermore, using financial variables, a Schr\\"odinger algebra representation is co...

Tuning the Emission Energy of Chemically Doped Graphene Quantum Dots

Directory of Open Access Journals (Sweden)

Noor-Ul-Ain

2016-11-01

Full Text Available Tuning the emission energy of graphene quantum dots (GQDs and understanding the reason of tunability is essential for the GOD function in optoelectronic devices. Besides material-based challenges, the way to realize chemical doping and band gap tuning also pose a serious challenge. In this study, we tuned the emission energy of GQDs by substitutional doping using chlorine, nitrogen, boron, sodium, and potassium dopants in solution form. Photoluminescence data obtained from (Cl- and N-doped GQDs and (B-, Na-, and K-doped GQDs, respectively exhibited red- and blue-shift with respect to the photoluminescence of the undoped GQDs. X-ray photoemission spectroscopy (XPS revealed that oxygen functional groups were attached to GQDs. We qualitatively correlate red-shift of the photoluminescence with the oxygen functional groups using literature references which demonstrates that more oxygen containing groups leads to the formation of more defect states and is the reason of observed red-shift of luminescence in GQDs. Further on, time resolved photoluminescence measurements of Cl- and N-GQDs demonstrated that Cl substitution in GQDs has effective role in radiative transition whereas in N-GQDs leads to photoluminescence (PL quenching with non-radiative transition to ground state. Presumably oxidation or reduction processes cause a change of effective size and the bandgap.

Smooth controllability of infinite-dimensional quantum-mechanical systems

International Nuclear Information System (INIS)

Wu, Re-Bing; Tarn, Tzyh-Jong; Li, Chun-Wen

2006-01-01

Manipulation of infinite-dimensional quantum systems is important to controlling complex quantum dynamics with many practical physical and chemical backgrounds. In this paper, a general investigation is casted to the controllability problem of quantum systems evolving on infinite-dimensional manifolds. Recognizing that such problems are related with infinite-dimensional controllability algebras, we introduce an algebraic mathematical framework to describe quantum control systems possessing such controllability algebras. Then we present the concept of smooth controllability on infinite-dimensional manifolds, and draw the main result on approximate strong smooth controllability. This is a nontrivial extension of the existing controllability results based on the analysis over finite-dimensional vector spaces to analysis over infinite-dimensional manifolds. It also opens up many interesting problems for future studies

Extension of Loop Quantum Gravity to Metric Theories beyond General Relativity

International Nuclear Information System (INIS)

Ma Yongge

2012-01-01

The successful background-independent quantization of Loop Quantum Gravity relies on the key observation that classical General Relativity can be cast into the connection-dynamical formalism with the structure group of SU(2). Due to this particular formalism, Loop Quantum Gravity was generally considered as a quantization scheme that applies only to General Relativity. However, we will show that the nonperturbative quantization procedure of Loop Quantum Gravity can be extended to a rather general class of metric theories of gravity, which have received increased attention recently due to motivations coming form cosmology and astrophysics. In particular, we will first introduce how to reformulate the 4-dimensional metric f(R) theories of gravity, as well as Brans-Dicke theory, into connection-dynamical formalism with real SU(2) connections as configuration variables. Through these formalisms, we then outline the nonpertubative canonical quantization of the f(R) theories and Brans-Dicke theory by extending the loop quantization scheme of General Relativity.

Proton chemical shift tensors determined by 3D ultrafast MAS double-quantum NMR spectroscopy

International Nuclear Information System (INIS)

Zhang, Rongchun; Mroue, Kamal H.; Ramamoorthy, Ayyalusamy

2015-01-01

Proton NMR spectroscopy in the solid state has recently attracted much attention owing to the significant enhancement in spectral resolution afforded by the remarkable advances in ultrafast magic angle spinning (MAS) capabilities. In particular, proton chemical shift anisotropy (CSA) has become an important tool for obtaining specific insights into inter/intra-molecular hydrogen bonding. However, even at the highest currently feasible spinning frequencies (110–120 kHz), 1 H MAS NMR spectra of rigid solids still suffer from poor resolution and severe peak overlap caused by the strong 1 H– 1 H homonuclear dipolar couplings and narrow 1 H chemical shift (CS) ranges, which render it difficult to determine the CSA of specific proton sites in the standard CSA/single-quantum (SQ) chemical shift correlation experiment. Herein, we propose a three-dimensional (3D) 1 H double-quantum (DQ) chemical shift/CSA/SQ chemical shift correlation experiment to extract the CS tensors of proton sites whose signals are not well resolved along the single-quantum chemical shift dimension. As extracted from the 3D spectrum, the F1/F3 (DQ/SQ) projection provides valuable information about 1 H– 1 H proximities, which might also reveal the hydrogen-bonding connectivities. In addition, the F2/F3 (CSA/SQ) correlation spectrum, which is similar to the regular 2D CSA/SQ correlation experiment, yields chemical shift anisotropic line shapes at different isotropic chemical shifts. More importantly, since the F2/F1 (CSA/DQ) spectrum correlates the CSA with the DQ signal induced by two neighboring proton sites, the CSA spectrum sliced at a specific DQ chemical shift position contains the CSA information of two neighboring spins indicated by the DQ chemical shift. If these two spins have different CS tensors, both tensors can be extracted by numerical fitting. We believe that this robust and elegant single-channel proton-based 3D experiment provides useful atomistic-level structural and dynamical

Extensible router for a quantum key distribution network

International Nuclear Information System (INIS)

Zhang Tao; Mo Xiaofan; Han Zhengfu; Guo Guangcan

2008-01-01

Building a quantum key distribution network is crucial for practical quantum cryptography. We present a scheme to build a star topology quantum key distribution network based on wavelength division multiplexing which, with current technology, can connect at least a hundred users. With the scheme, a 4-user demonstration network was built up and key exchanges were performed

Evolution of quantum and classical strategies on networks by group interactions

International Nuclear Information System (INIS)

Li Qiang; Chen Minyou; Iqbal, Azhar; Abbott, Derek

2012-01-01

In this paper, quantum strategies are introduced within evolutionary games in order to investigate the evolution of quantum and classical strategies on networks in the public goods game. Comparing the results of evolution on a scale-free network and a square lattice, we find that a quantum strategy outperforms the classical strategies, regardless of the network. Moreover, a quantum strategy dominates the population earlier in group interactions than it does in pairwise interactions. In particular, if the hub node in a scale-free network is occupied by a cooperator initially, the strategy of cooperation will prevail in the population. However, in other situations, a quantum strategy can defeat the classical ones and finally becomes the dominant strategy in the population. (paper)

Quantum-Chemical Electron Densities of Proteins and of Selected Protein Sites from Subsystem Density Functional Theory

NARCIS (Netherlands)

Kiewisch, K.; Jacob, C.R.; Visscher, L.

2013-01-01

The ability to calculate accurate electron densities of full proteins or of selected sites in proteins is a prerequisite for a fully quantum-mechanical calculation of protein-protein and protein-ligand interaction energies. Quantum-chemical subsystem methods capable of treating proteins and other

Exceptional gauge groups and quantum theory

International Nuclear Information System (INIS)

Horwitz, L.P.; Biedenharn, L.C.

1979-01-01

It is shown that a Hilbert space over the real Clifford algebra C 7 provides a mathematical framework, consistent with the structure of the usual quantum mechanical formalism, for models for the unification of weak, electromagnetic and strong interactions utilizing the exceptional Lie groups. In particular, in case no further structure is assumed beyond that of C 7 , the group of automorphisms leaving invariant a minimal subspace acts, in the ideal generated by that subspace, as G 2 , and the subgroup of this group leaving one generating element (e 7 ) fixed acts, in this ideal, as the color gauge group SU(3). A generalized phase algebra AcontainsC 7 is defined by the requirement that quantum mechanical states can be consistently constructed for a theory in which the smallest linear manifolds are closed over the subalgebra C(1,e 7 ) (isomorphic to the complex field) of C 7 . Eight solutions are found for the generalized phase algebra, corresponding (up to an overall sign), in effect, to the use of +- e 7 as imaginary unit in each of four superselection sectors. Operators linear over these alternative forms of imanary unit provide distinct types of ''lepton--quark'' and ''quark--quark'' transitions. The subgroup in A which leaves expectation values of operators linear over A invariant is its unitary subgroup U(4), and is a realization (explicitly constructed) of the U(4) invariance of the complex scalar product. An embedding of the algebraic Hilbert space into the complex space defined over C(1,e 7 ) is shown to lead to a decomposition into ''lepton and ''quark'' superselection subspaces. The color SU(3) subgroup of G 2 coincides with the SU(3) subgroup of the generalized phase U(4) which leaves the ''lepton'' space invariant. The problem of constructing tensor products is studied, and some remarks are made on observability and the role of nonassociativity

Development of a quantum chemical molecular dynamics tribochemical simulator and its application to tribochemical reaction dynamics of lubricant additives

International Nuclear Information System (INIS)

Onodera, T; Tsuboi, H; Hatakeyama, N; Endou, A; Miyamoto, A; Miura, R; Takaba, H; Suzuki, A; Kubo, M

2010-01-01

Tribology at the atomistic and molecular levels has been theoretically studied by a classical molecular dynamics (MD) method. However, this method inherently cannot simulate the tribochemical reaction dynamics because it does not consider the electrons in nature. Although the first-principles based MD method has recently been used for understanding the chemical reaction dynamics of several molecules in the tribology field, the method cannot simulate the tribochemical reaction dynamics of a large complex system including solid surfaces and interfaces due to its huge computation costs. On the other hand, we have developed a quantum chemical MD tribochemical simulator on the basis of a hybrid tight-binding quantum chemical/classical MD method. In the simulator, the central part of the chemical reaction dynamics is calculated by the tight-binding quantum chemical MD method, and the remaining part is calculated by the classical MD method. Therefore, the developed tribochemical simulator realizes the study on tribochemical reaction dynamics of a large complex system, which cannot be treated by using the conventional classical MD or the first-principles MD methods. In this paper, we review our developed quantum chemical MD tribochemical simulator and its application to the tribochemical reaction dynamics of a few lubricant additives

Mechanical and chemical spinodal instabilities in finite quantum systems

International Nuclear Information System (INIS)

Colonna, M.; Chomaz, Ph.; Ayik, S.

2001-01-01

Self consistent quantum approaches are used to study the instabilities of finite nuclear systems. The frequencies of multipole density fluctuations are determined as a function of dilution and temperature, for several isotopes. The spinodal region of the phase diagrams is determined and it appears reduced by finite size effects. The role of surface and volume instabilities is discussed. Important chemical effects are associated with mechanical disruption and may lead to isospin fractionation. (authors)

Lighting up micromotors with quantum dots for smart chemical sensing.

Science.gov (United States)

Jurado-Sánchez, B; Escarpa, A; Wang, J

2015-09-25

A new "on-the-fly" chemical optical detection strategy based on the incorporation of fluorescence CdTe quantum dots (QDs) on the surface of self-propelled tubular micromotors is presented. The motion-accelerated binding of trace Hg to the QDs selectively quenches the fluorescence emission and leads to an effective discrimination between different mercury species and other co-existing ions.

Atomistic-level non-equilibrium model for chemically reactive systems based on steepest-entropy-ascent quantum thermodynamics

International Nuclear Information System (INIS)

Li, Guanchen; Al-Abbasi, Omar; Von Spakovsky, Michael R

2014-01-01

This paper outlines an atomistic-level framework for modeling the non-equilibrium behavior of chemically reactive systems. The framework called steepest- entropy-ascent quantum thermodynamics (SEA-QT) is based on the paradigm of intrinsic quantum thermodynamic (IQT), which is a theory that unifies quantum mechanics and thermodynamics into a single discipline with wide applications to the study of non-equilibrium phenomena at the atomistic level. SEA-QT is a novel approach for describing the state of chemically reactive systems as well as the kinetic and dynamic features of the reaction process without any assumptions of near-equilibrium states or weak-interactions with a reservoir or bath. Entropy generation is the basis of the dissipation which takes place internal to the system and is, thus, the driving force of the chemical reaction(s). The SEA-QT non-equilibrium model is able to provide detailed information during the reaction process, providing a picture of the changes occurring in key thermodynamic properties (e.g., the instantaneous species concentrations, entropy and entropy generation, reaction coordinate, chemical affinities, reaction rate, etc). As an illustration, the SEA-QT framework is applied to an atomistic-level chemically reactive system governed by the reaction mechanism F + H 2 ↔ FH + H

Special relativity and quantum theory: a collection of papers on the Poincari Group

International Nuclear Information System (INIS)

Noz, M.E.; Kim, Y.S.

1988-01-01

When the present form of quantum mechanics was formulated in 1927, the most pressing problem was how to make it consistent with special relativity. This still remains a most important and urgent theoretical problem in physics. The underlying language for both disciplines is group theory, and E.P. Wigner's 1939 paper on the Poincari group laid the foundation for unifying the concepts and algorithms of quantum mechanics and special relativity. This volume comprises forty-five papers, including those by P.A.M. Dirac, R.P. Feynman, S. Weinberg, E.P. Wigner and H. Yukawa, covering representations of the Poincari group, time-energy uncertainty relation, covariant pictures of quantum bound states, Lorentz-Dirac deformation in high-enery physics, gauge degrees of freedom for massless particles, group contractions applied to the large-momentum/zero-mass limit, localization problems, and physical applications of the Lorentz group

On the renormalization group equations of quantum electrodynamics

International Nuclear Information System (INIS)

Hirayama, Minoru

1980-01-01

The renormalization group equations of quantum electrodynamics are discussed. The solution of the Gell-Mann-Low equation is presented in a convenient form. The interrelation between the Nishijima-Tomozawa equation and the Gell-Mann-Low equation is clarified. The reciprocal effective charge, so to speak, turns out to play an important role to discuss renormalization group equations. Arguments are given that the reciprocal effective charge vanishes as the renormalization momentum tends to infinity. (author)

Quantum Chemical Studies of Actinides and Lanthanides: From Small Molecules to Nanoclusters

Science.gov (United States)

Vlaisavljevich, Bess

Research into actinides is of high interest because of their potential applications as an energy source and for the environmental implications therein. Global concern has arisen since the development of the actinide concept in the 1940s led to the industrial scale use of the commercial nuclear energy cycle and nuclear weapons production. Large quantities of waste have been generated from these processes inspiring efforts to address fundamental questions in actinide science. In this regard, the objective of this work is to use theory to provide insight and predictions into actinide chemistry, where experimental work is extremely challenging because of the intrinsic difficulties of the experiments themselves and the safety issues associated with this type of chemistry. This thesis is a collection of theoretical studies of actinide chemistry falling into three categories: quantum chemical and matrix isolation studies of small molecules, the electronic structure of organoactinide systems, and uranyl peroxide nanoclusters and other solid state actinide compounds. The work herein not only spans a wide range of systems size but also investigates a range of chemical problems. Various quantum chemical approaches have been employed. Wave function-based methods have been used to study the electronic structure of actinide containing molecules of small to middle-size. Among these methods, the complete active space self consistent field (CASSCF) approach with corrections from second-order perturbation theory (CASPT2), the generalized active space SCF (GASSCF) approach, and Moller-Plesset second-order perturbation theory (MP2) have been employed. Likewise, density functional theory (DFT) has been used along with analysis tools like bond energy decomposition, bond orders, and Bader's Atoms in Molecules. From these quantum chemical results, comparison with experimentally obtained structures and spectra are made.

A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells

KAUST Repository

Risko, Chad

2011-03-15

The recent and rapid enhancement in power conversion efficiencies of organic-based, bulk heterojunction solar cells has been a consequence of both improved materials design and better understanding of the underlying physical processes involved in photocurrent generation. In this Perspective, we first present an overview of the application of quantum-chemical techniques to study the intrinsic material properties and molecular- and nano-scale processes involved in device operation. In the second part, these quantum-chemical tools are applied to an oligomer-based study on a collection of donor-acceptor copolymers that have been used in the highest-efficiency solar cell devices reported to date. The quantum-chemical results are found to be in good agreement with the empirical data related to the electronic and optical properties. In particular, they provide insight into the natures of the electronic excitations responsible for the near-infrared/visible absorption profiles, as well as into the energetics of the low-lying singlet and triplet states. These results lead to a better understanding of the inherent differences among the materials, and highlight the usefulness of quantum chemistry as an instrument for material design. Importantly, the results also point to the need to continue the development of integrated, multi scale modeling approaches to provide a thorough understanding of the materials properties. © The Royal Society of Chemistry 2011.

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

Science.gov (United States)

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.

Tracking Maneuvering Group Target with Extension Predicted and Best Model Augmentation Method Adapted

Directory of Open Access Journals (Sweden)

Linhai Gan

2017-01-01

Full Text Available The random matrix (RM method is widely applied for group target tracking. The assumption that the group extension keeps invariant in conventional RM method is not yet valid, as the orientation of the group varies rapidly while it is maneuvering; thus, a new approach with group extension predicted is derived here. To match the group maneuvering, a best model augmentation (BMA method is introduced. The existing BMA method uses a fixed basic model set, which may lead to a poor performance when it could not ensure basic coverage of true motion modes. Here, a maneuvering group target tracking algorithm is proposed, where the group extension prediction and the BMA adaption are exploited. The performance of the proposed algorithm will be illustrated by simulation.

Quantum gravity and the functional renormalization group the road towards asymptotic safety

CERN Document Server

Reuter, Martin

2018-01-01

During the past two decades the gravitational asymptotic safety scenario has undergone a major transition from an exotic possibility to a serious contender for a realistic theory of quantum gravity. It aims at a mathematically consistent quantum description of the gravitational interaction and the geometry of spacetime within the realm of quantum field theory, which keeps its predictive power at the highest energies. This volume provides a self-contained pedagogical introduction to asymptotic safety, and introduces the functional renormalization group techniques used in its investigation, along with the requisite computational techniques. The foundational chapters are followed by an accessible summary of the results obtained so far. It is the first detailed exposition of asymptotic safety, providing a unique introduction to quantum gravity and it assumes no previous familiarity with the renormalization group. It serves as an important resource for both practising researchers and graduate students entering thi...

Sub-nanometrically resolved chemical mappings of quantum-cascade laser active regions

International Nuclear Information System (INIS)

Pantzas, Konstantinos; Beaudoin, Grégoire; Patriarche, Gilles; Largeau, Ludovic; Mauguin, Olivia; Sagnes, Isabelle; Pegolotti, Giulia; Vasanelli, Angela; Calvar, Ariane; Amanti, Maria; Sirtori, Carlo

2016-01-01

A procedure that produces sub-nanometrically resolved chemical mappings of MOCVD-grown InGaAs/InAlAs/InP quantum cascade lasers is presented. The chemical mappings reveal that, although the structure is lattice-matched to InP, the InAlAs barriers do not attain the nominal aluminum content—48%—and are, in fact, InGaAlAs quaternaries. This information is used to adjust the aluminum precursor flow and fine-tune the composition of the barriers, resulting in a significant improvement of the fabricated lasers. (paper)

Renormalization group and fixed points in quantum field theory

International Nuclear Information System (INIS)

Hollowood, Timothy J.

2013-01-01

This Brief presents an introduction to the theory of the renormalization group in the context of quantum field theories of relevance to particle physics. Emphasis is placed on gaining a physical understanding of the running of the couplings. The Wilsonian version of the renormalization group is related to conventional perturbative calculations with dimensional regularization and minimal subtraction. An introduction is given to some of the remarkable renormalization group properties of supersymmetric theories.

Independence of automorphism group, center, and state space of quantum logics

International Nuclear Information System (INIS)

Navara, M.

1992-01-01

We prove that quantum logics (-orthomodular posets) admit full independence of the attributes important within the foundations of quantum mechanics. Namely, we present the construction of quantum logics with given sublogics (=physical subsystems), automorphism groups, centers (=open-quotes classical partsclose quotes of the systems), and state spaces. Thus, all these open-quotes parametersclose quotes are independent. Our result is rooted in the line of investigation carried out by Greechie; Kallus and Trnkova; Kalmbach; and Navara and Ptak; and considerably enriches the known algebraic methods in orthomodular posets. 19 refs., 1 fig

Quantum mechanics, group theory, and C60

International Nuclear Information System (INIS)

Rioux, F.

1994-01-01

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

Complementing high-throughput X-ray powder diffraction data with quantum-chemical calculations

DEFF Research Database (Denmark)

Naelapaa, Kaisa; van de Streek, Jacco; Rantanen, Jukka

2012-01-01

of piroxicam form III. These combined experimental/quantum-chemical methods can provide access to reliable structural information in the course of an intensive experimentally based solid-form screening activity or in other circumstances wherein single crystals might never be viable, for example, for polymorphs...

Performance test of multicomponent quantum mechanical calculation with polarizable continuum model for proton chemical shift.

Science.gov (United States)

Kanematsu, Yusuke; Tachikawa, Masanori

2015-05-21

Multicomponent quantum mechanical (MC_QM) calculations with polarizable continuum model (PCM) have been tested against liquid (1)H NMR chemical shifts for a test set of 80 molecules. Improvement from conventional quantum mechanical calculations was achieved for MC_QM calculations. The advantage of the multicomponent scheme could be attributed to the geometrical change from the equilibrium geometry by the incorporation of the hydrogen nuclear quantum effect, while that of PCM can be attributed to the change of the electronic structure according to the polarization by solvent effects.

Scaling algebras and renormalization group in algebraic quantum field theory

International Nuclear Information System (INIS)

Buchholz, D.; Verch, R.

1995-01-01

For any given algebra of local observables in Minkowski space an associated scaling algebra is constructed on which renormalization group (scaling) transformations act in a canonical manner. The method can be carried over to arbitrary spacetime manifolds and provides a framework for the systematic analysis of the short distance properties of local quantum field theories. It is shown that every theory has a (possibly non-unique) scaling limit which can be classified according to its classical or quantum nature. Dilation invariant theories are stable under the action of the renormalization group. Within this framework the problem of wedge (Bisognano-Wichmann) duality in the scaling limit is discussed and some of its physical implications are outlined. (orig.)

Symmetry groups of state vectors in canonical quantum gravity

International Nuclear Information System (INIS)

Witt, D.M.

1986-01-01

In canonical quantum gravity, the diffeomorphisms of an asymptotically flat hypersurface S, not connected to the identity, but trivial at infinity, can act nontrivially on the quantum state space. Because state vectors are invariant under diffeomorphisms that are connected to the identity, the group of inequivalent diffeomorphisms is a symmetry group of states associated with S. This group is the zeroth homotopy group of the group of diffeomorphisms fixing a frame of infinity on S. It is calculated for all hypersurfaces of the form S = S 3 /G-point, where the removed point is thought of as infinity on S and the symmetry group S is the zeroth homotopy group of the group of diffeomorphisms of S 3 /G fixing a point and frame, denoted π 0 Diff/sub F/(S 3 /G). Before calculating π 0 Diff/sub F/ (S 3 /G), it is necessary to find π 0 of the group of diffeomorphisms. Once π 0 Diff(S 3 /G) is known, π 0 Diff/sub x/ 0 (S 3 /G) is calculated using a fiber bundle involving Diff(S 3 /G), Diff/sub x/ 0 (S 3 /G), and S 3 /G. Finally, a fiber bundle involving Diff/sub F/(S 3 /G), Diff(S 3 /G), and the bundle of frames over S 3 /G is used along with π 0 Diff/sub x/ 0 (S 3 /G) to calculate π 0 Diff/sub F/(S 3 /G)

Proceedings of quantum field theory, quantum mechanics, and quantum optics

International Nuclear Information System (INIS)

Dodonov, V.V.; Man; ko, V.I.

1991-01-01

This book contains papers presented at the XVIII International Colloquium on Group Theoretical Methods in Physics held in Moscow on June 4-9, 1990. Topics covered include; applications of algebraic methods in quantum field theory, quantum mechanics, quantum optics, spectrum generating groups, quantum algebras, symmetries of equations, quantum physics, coherent states, group representations and space groups

Recent Trends in Quantum Chemical Modeling of Enzymatic Reactions.

Science.gov (United States)

Himo, Fahmi

2017-05-24

The quantum chemical cluster approach is a powerful method for investigating enzymatic reactions. Over the past two decades, a large number of highly diverse systems have been studied and a great wealth of mechanistic insight has been developed using this technique. This Perspective reviews the current status of the methodology. The latest technical developments are highlighted, and challenges are discussed. Some recent applications are presented to illustrate the capabilities and progress of this approach, and likely future directions are outlined.

OpenFlow Extensions for Programmable Quantum Networks

Science.gov (United States)

2017-06-19

Introduction 1 2. Background 1 2.1 Quantum Networks 2 2.2 Software -Defined Networks 3 3. Approach 3 3.1 Metadata 4 3.2 Switch 4 3.3 Controller 5... software -defined networks . Stanford (CA): Stanford University HotNets; 2010. 9. Raychev N. Algorithm for switching 4-bit packages in full quantum...applications to communicate. Advances in network protocols and architectures have led to the development of software -defined programmable networks

A new class of group field theories for 1st order discrete quantum gravity

NARCIS (Netherlands)

Oriti, D.; Tlas, T.

2008-01-01

Group Field Theories, a generalization of matrix models for 2d gravity, represent a 2nd quantization of both loop quantum gravity and simplicial quantum gravity. In this paper, we construct a new class of Group Field Theory models, for any choice of spacetime dimension and signature, whose Feynman

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

Energy Technology Data Exchange (ETDEWEB)

Zhang, Yiteng [Purdue Univ., West Lafayette, IN (United States); Kais, Sabre [Purdue Univ., West Lafayette, IN (United States); Berman, Gennady Petrovich [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2015-02-02

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

Quantum-chemical study of hydride transfer in catalytic transformation of paraffins on zeolites

NARCIS (Netherlands)

Kazansky, V.B.; Frash, M.V.; Santen, van R.A.; Chon, H.; Ihm, S.-K.; Uh, Y.S.

1997-01-01

Ab initio quantum-chemical cluster calculations demonstrate that the activated complexes of hydride transfer reaction in catalytic transformation of paraffins on zeolites very much resembles adsorbed nonclassical carbonium ions. The calculated activation energies for reactions involving propane and

Oxygen-vacancy defects on BaTiO3 (001) surface: a quantum chemical study

International Nuclear Information System (INIS)

Duque, Carlos; Stashans, Arvids

2003-01-01

A quantum-chemical study of technologically important BaTiO 3 crystal and oxygen-vacancy defects on its (001) surface is reported in the present work. The computations are made using a quantum-chemical method developed for periodic systems (crystals), which is based on the Hartree-Fock theory. The atomic rearrangement due to the surface creation is obtained for a pure BaTiO 3 by means of the periodic large unit cell (LUC) model and using an automated geometry optimisation procedure. The same technique is employed to study the electronic and structural properties of the material due to the presence of an O vacancy and F centre (two electrons trapped in an oxygen vacancy). The computations are carried out for both cubic and tetragonal lattices

On coherent states for the simplest quantum groups

International Nuclear Information System (INIS)

Jurco, B.

1991-01-01

The coherent states for the simplest quantum groups (q-Heisenberg-Weyl, SU q (2) and the discrete series of representations of SU q (1, 1)) are introduced and their properties investigated. The corresponding analytic representations, path integrals, and q-deformation of Berezin's quantization on C, a sphere, and the Lobatchevsky plane are discussed. (orig.)

Trapped atomic ions for quantum-limited metrology

Science.gov (United States)

Wineland, David

2017-04-01

Laser-beam-manipulated trapped ions are a candidate for large-scale quantum information processing and quantum simulation but the basic techniques used can also be applied to quantum-limited metrology and sensing. Some examples being explored at NIST are: 1) As charged harmonic oscillators, trapped ions can be used to sense electric fields; this can be used to characterize the electrode-surface-based noisy electric fields that compromise logic-gate fidelities and may eventually be used as a tool in surface science. 2) Since typical qubit logic gates depend on state-dependent forces, we can adapt the gate dynamics to sensitively detect additional forces. 3) We can use extensions of Bell inequality measurements to further restrict the degree of local realism possessed by Bell states. 4) We also briefly describe experiments for creation of Bell states using Hilbert space engineering. This work is a joint effort including the Ion-Storage group, the Quantum processing group, and the Computing and Communications Theory group at NIST, Boulder. Supported by IARPA, ONR, and the NIST Quantum Information Program.

Protein structure refinement using a quantum mechanics-based chemical shielding predictor.

Science.gov (United States)

Bratholm, Lars A; Jensen, Jan H

2017-03-01

The accurate prediction of protein chemical shifts using a quantum mechanics (QM)-based method has been the subject of intense research for more than 20 years but so far empirical methods for chemical shift prediction have proven more accurate. In this paper we show that a QM-based predictor of a protein backbone and CB chemical shifts (ProCS15, PeerJ , 2016, 3, e1344) is of comparable accuracy to empirical chemical shift predictors after chemical shift-based structural refinement that removes small structural errors. We present a method by which quantum chemistry based predictions of isotropic chemical shielding values (ProCS15) can be used to refine protein structures using Markov Chain Monte Carlo (MCMC) simulations, relating the chemical shielding values to the experimental chemical shifts probabilistically. Two kinds of MCMC structural refinement simulations were performed using force field geometry optimized X-ray structures as starting points: simulated annealing of the starting structure and constant temperature MCMC simulation followed by simulated annealing of a representative ensemble structure. Annealing of the CHARMM structure changes the CA-RMSD by an average of 0.4 Å but lowers the chemical shift RMSD by 1.0 and 0.7 ppm for CA and N. Conformational averaging has a relatively small effect (0.1-0.2 ppm) on the overall agreement with carbon chemical shifts but lowers the error for nitrogen chemical shifts by 0.4 ppm. If an amino acid specific offset is included the ProCS15 predicted chemical shifts have RMSD values relative to experiments that are comparable to popular empirical chemical shift predictors. The annealed representative ensemble structures differ in CA-RMSD relative to the initial structures by an average of 2.0 Å, with >2.0 Å difference for six proteins. In four of the cases, the largest structural differences arise in structurally flexible regions of the protein as determined by NMR, and in the remaining two cases, the large structural

Quantum chemical calculations in the structural analysis of phloretin

Science.gov (United States)

Gómez-Zavaglia, Andrea

2009-07-01

In this work, a conformational search on the molecule of phloretin [2',4',6'-Trihydroxy-3-(4-hydroxyphenyl)-propiophenone] has been performed. The molecule of phloretin has eight dihedral angles, four of them taking part in the carbon backbone and the other four, related with the orientation of the hydroxyl groups. A systematic search involving a random variation of the dihedral angles has been used to generate input structures for the quantum chemical calculations. Calculations at the DFT(B3LYP)/6-311++G(d,p) level of theory permitted the identification of 58 local minima belonging to the C 1 symmetry point group. The molecular structures of the conformers have been analyzed using hierarchical cluster analysis. This method allowed us to group conformers according to their similarities, and thus, to correlate the conformers' stability with structural parameters. The dendrogram obtained from the hierarchical cluster analysis depicted two main clusters. Cluster I included all the conformers with relative energies lower than 25 kJ mol -1 and cluster II, the remaining conformers. The possibility of forming intramolecular hydrogen bonds resulted the main factor contributing for the stability. Accordingly, all conformers depicting intramolecular H-bonds belong to cluster I. These conformations are clearly favored when the carbon backbone is as planar as possible. The values of the νC dbnd O and νOH vibrational modes were compared among all the conformers of phloretin. The redshifts associated with intramolecular H-bonds were correlated with the H-bonds distances and energies.

Thermodynamics of two-parameter quantum group Bose and Fermi gases

International Nuclear Information System (INIS)

Algin, A.

2005-01-01

The high and low temperature thermodynamic properties of the two-parameter deformed quantum group Bose and Fermi gases with SU p/q (2) symmetry are studied. Starting with a SU p/q (2)-invariant bosonic as well as fermionic Hamiltonian, several thermodynamic functions of the system such as the average number of particles, internal energy and equation of state are derived. The effects of two real independent deformation parameters p and q on the properties of the systems are discussed. Particular emphasis is given to a discussion of the Bose-Einstein condensation phenomenon for the two-parameter deformed quantum group Bose gas. The results are also compared with earlier undeformed and one-parameter deformed versions of Bose and Fermi gas models. (author)

On coherent states for the simplest quantum groups

Energy Technology Data Exchange (ETDEWEB)

Jurco, B. (Palackeho Univ., Olomouc (Czechoslovakia). Dept. of Optics)

1991-01-01

The coherent states for the simplest quantum groups (q-Heisenberg-Weyl, SU{sub q}(2) and the discrete series of representations of SU{sub q}(1, 1)) are introduced and their properties investigated. The corresponding analytic representations, path integrals, and q-deformation of Berezin's quantization on C, a sphere, and the Lobatchevsky plane are discussed. (orig.).

Application of quantum dots as analytical tools in automated chemical analysis: A review

International Nuclear Information System (INIS)

Frigerio, Christian; Ribeiro, David S.M.; Rodrigues, S. Sofia M.; Abreu, Vera L.R.G.; Barbosa, João A.C.; Prior, João A.V.; Marques, Karine L.; Santos, João L.M.

2012-01-01

Highlights: ► Review on quantum dots application in automated chemical analysis. ► Automation by using flow-based techniques. ► Quantum dots in liquid chromatography and capillary electrophoresis. ► Detection by fluorescence and chemiluminescence. ► Electrochemiluminescence and radical generation. - Abstract: Colloidal semiconductor nanocrystals or quantum dots (QDs) are one of the most relevant developments in the fast-growing world of nanotechnology. Initially proposed as luminescent biological labels, they are finding new important fields of application in analytical chemistry, where their photoluminescent properties have been exploited in environmental monitoring, pharmaceutical and clinical analysis and food quality control. Despite the enormous variety of applications that have been developed, the automation of QDs-based analytical methodologies by resorting to automation tools such as continuous flow analysis and related techniques, which would allow to take advantage of particular features of the nanocrystals such as the versatile surface chemistry and ligand binding ability, the aptitude to generate reactive species, the possibility of encapsulation in different materials while retaining native luminescence providing the means for the implementation of renewable chemosensors or even the utilisation of more drastic and even stability impairing reaction conditions, is hitherto very limited. In this review, we provide insights into the analytical potential of quantum dots focusing on prospects of their utilisation in automated flow-based and flow-related approaches and the future outlook of QDs applications in chemical analysis.

Invariance Lie algebra and group of the non relativistic hydrogen atom

International Nuclear Information System (INIS)

Decoster, Alain

1970-01-01

The first part of this work contains a general survey of the use of Lie groups and algebras in quantum mechanics, followed by an extensive description of tbe invariance algebra and invariance group of the non-relativistic hydrogen atom; the realization of this group discovered by FOCK is specially examined. The second part is a two-hundred items bibliography on invariance groups and algebras of classical and quantum-mechanical simple systems. (author) [fr

Metal compounds in zeolites as active components of chemisorption and catalysis. Quantum chemical approach

International Nuclear Information System (INIS)

Zhidomirov, G.M.

1996-01-01

A short review of possible catalitic active sites associated with various types of metal species in zoolite is presented. The structural and electronic peculiarity of aluminum ions in zeolite lattice and their distribution in the lattice are discussed on the basis of quantum chemical calculations in connection with the formation of Broensted activity of zeolites. Various molecular models of Lewis Acid Sites associated the extra-lattice oxide-hydroxide aluminum species have been investigated by means of density functional model cluster calculations using CO molecule as a probe. Probable ways of formation of the selective oxidation center in FeZSM-5 by decomposition of dinitrogen monoxide have been studied by ab-initio quantum chemical calculations. The immediate oxidizing site is reasonably represented by the binuclear iron-hydroxide cluster with peroxo-like fragment located between iron atoms. Various probable intermediates of the selective oxidation center formation resulted from interaction of a hydroperoxide molecule with a lattice titanium ion in titanium silicalite have been investigated by quantum chemical calculations. It was concluded that this reaction requires essential structural reconstruction in the vicinity of the titanium ion. Probability of this structural reconstruction is discussed. Possible reasons of an electron-deficient and electron-enriched state of metal particles entrapped in zoolite cavities are discussed. Also, various probable molecular models of such modified metal particles in zeolite are considered

Phase-space interference in extensive and nonextensive quantum heat engines

DEFF Research Database (Denmark)

Hardal, Ali Ümit Cemal; Paternostro, Mauro; Mustecaplioglu, Ozgur E.

2018-01-01

Quantum interference is at the heart of what sets the quantum and classical worlds apart. We demonstrate that quantum interference effects involving a many-body working medium is responsible for genuinely nonclassical features in the performance of a quantum heat engine. The features with which...

Electrochemical and Quantum Chemical Study of Reactivity of Orthophthalaldehyde with Aliphatic Primary Amines

Czech Academy of Sciences Publication Activity Database

Donkeng Dazie, Joel; Liška, Alan; Ludvík, Jiří

2016-01-01

Roč. 163, č. 9 (2016), G127-G132 ISSN 0013-4651 R&D Projects: GA ČR GA13-21704S Institutional support: RVO:61388955 Keywords : electrochemistry * quantum chemical study * amines Subject RIV: CG - Electrochemistry Impact factor: 3.259, year: 2016

Quantum groups in hadron phenomenology

International Nuclear Information System (INIS)

Gavrilik, A.M.

1997-01-01

We show that application of quantum unitary groups, in place of ordinary flavor SU(n f ), to such static aspects of hadron phenomenology as hadron masses and mass formulas is indeed fruitful. So-called q-deformed mass formulas are given for octet baryons 1/2 + and decuplet baryons 3/2 + , as well as for the case of vector mesons 1 - involving heavy flavors. For deformation parameter q, rigid fixation of values is used. New mass sum rules of remarkable accuracy are presented. As shown in decuplet case, the approach accounts for effects highly nonlinear in SU(3)-breaking. Topological implication (possible connection with knots) for singlet vector mesons and the relation q ↔ Θ c (Cabibbo angle) in case of baryons are considered

Quantum field theory and phase transitions: universality and renormalization group

International Nuclear Information System (INIS)

Zinn-Justin, J.

2003-08-01

In the quantum field theory the problem of infinite values has been solved empirically through a method called renormalization, this method is satisfying only in the framework of renormalization group. It is in the domain of statistical physics and continuous phase transitions that these issues are the easiest to discuss. Within the framework of a course in theoretical physics the author introduces the notions of continuous limits and universality in stochastic systems operating with a high number of freedom degrees. It is shown that quasi-Gaussian and mean field approximation are unable to describe phase transitions in a satisfying manner. A new concept is required: it is the notion of renormalization group whose fixed points allow us to understand universality beyond mean field. The renormalization group implies the idea that long distance correlations near the transition temperature might be described by a statistical field theory that is a quantum field in imaginary time. Various forms of renormalization group equations are presented and solved in particular boundary limits, namely for fields with high numbers of components near the dimensions 4 and 2. The particular case of exact renormalization group is also introduced. (A.C.)

Quantum gravity extension of the inflationary scenario.

Science.gov (United States)

Agullo, Ivan; Ashtekar, Abhay; Nelson, William

2012-12-21

Since the standard inflationary paradigm is based on quantum field theory on classical space-times, it excludes the Planck era. Using techniques from loop quantum gravity, the paradigm is extended to a self-consistent theory from the Planck scale to the onset of slow roll inflation, covering some 11 orders of magnitude in energy density and curvature. This preinflationary dynamics also opens a small window for novel effects, e.g., a source for non-Gaussianities, which could extend the reach of cosmological observations to the deep Planck regime of the early Universe.

Conditional expectations associated with quantum states

International Nuclear Information System (INIS)

Niestegge, Gerd

2005-01-01

An extension of the conditional expectations (those under a given subalgebra of events and not the simple ones under a single event) from the classical to the quantum case is presented. In the classical case, the conditional expectations always exist; in the quantum case, however, they exist only if a certain weak compatibility criterion is satisfied. This compatibility criterion was introduced among others in a recent paper by the author. Then, state-independent conditional expectations and quantum Markov processes are studied. A classical Markov process is a probability measure, together with a system of random variables, satisfying the Markov property and can equivalently be described by a system of Markovian kernels (often forming a semigroup). This equivalence is partly extended to quantum probabilities. It is shown that a dynamical (semi)group can be derived from a given system of quantum observables satisfying the Markov property, and the group generators are studied. The results are presented in the framework of Jordan operator algebras, and a very general type of observables (including the usual real-valued observables or self-adjoint operators) is considered

Chemically mediated group formation in soil-dwelling larvae and pupae of the beetle Trypoxylus dichotomus

Science.gov (United States)

Kojima, Wataru; Ishikawa, Yukio; Takanashi, Takuma

2014-09-01

Many insects form groups through interactions among individuals, and these are often mediated by chemical, acoustic, or visual cues and signals. In spite of the diversity of soil-dwelling insects, their aggregation behaviour has not been examined as extensively as that of aboveground species. We investigated the aggregation mechanisms of larvae of the Japanese rhinoceros beetle Trypoxylus dichotomus, which live in groups in humus soil. In two-choice laboratory tests, 2nd- and 3rd-instar larvae gathered at conspecific larvae irrespective of the kinship. The ablation of maxillae, which bear chemosensilla, abolished aggregation behaviour. Intact larvae also exhibited aggregation behaviour towards a larval homogenate. These results suggest that larval aggregation is mediated by chemical cues. We also demonstrated that the mature larvae of T. dichotomus built their pupal cells close to a mesh bag containing a conspecific pupal cell, which indicated that larvae utilize chemical cues emanating from these cells to select the pupation site. Thus, the larvae of T. dichotomus may use chemical cues from the conspecifics in two different contexts, i.e. larval aggregation and pupation site selection. Using conspecific cues, larvae may be able to choose suitable locations for foraging or building pupal cells. The results of the present study highlight the importance of chemical information in belowground ecology.

Open problems and results in the group theoretic approach to quantum gravity via the BMS group and its generalizations

International Nuclear Information System (INIS)

Melas, Evangelos

2011-01-01

The Bondi-Metzner-Sachs group B is the common asymptotic group of all asymptotically flat (lorentzian) space-times, and is the best candidate for the universal symmetry group of General Relativity. However, in quantum gravity, complexified or euclidean versions of General Relativity are frequently considered. McCarthy has shown that there are forty-two generalizations of B for these versions of the theory and a variety of further ones, either real in any signature, or complex. A firm foundation for quantum gravity can be laid by following through the analogue of Wigner's programme for special relativity with B replacing the Poincare group P. Here the main results which have been obtained so far in this research programme are reported and the more important open problems are stated.

The preparation problem in nonlinear extensions of quantum theory

OpenAIRE

Cavalcanti, Eric G.; Menicucci, Nicolas C.; Pienaar, Jacques L.

2012-01-01

Nonlinear modifications to the laws of quantum mechanics have been proposed as a possible way to consistently describe information processing in the presence of closed timelike curves. These have recently generated controversy due to possible exotic information-theoretic effects, including breaking quantum cryptography and radically speeding up both classical and quantum computers. The physical interpretation of such theories, however, is still unclear. We consider a large class of operationa...

Group representations, error bases and quantum codes

Energy Technology Data Exchange (ETDEWEB)

Knill, E

1996-01-01

This report continues the discussion of unitary error bases and quantum codes. Nice error bases are characterized in terms of the existence of certain characters in a group. A general construction for error bases which are non-abelian over the center is given. The method for obtaining codes due to Calderbank et al. is generalized and expressed purely in representation theoretic terms. The significance of the inertia subgroup both for constructing codes and obtaining the set of transversally implementable operations is demonstrated.

Quantum group based theory for antiferromagnetism and superconductivity: proof and further evidence

Energy Technology Data Exchange (ETDEWEB)

Alam, Sher; Mamun, S.M.; Yanagisawa, T.; Khan, Hayatullah; Rahman, M.O.; Termizi, J.A.S

2003-10-15

Previously one of us presented a conjecture to model antiferromagnetism and high temperature superconductivity and their 'unification' by quantum group symmetry rather than the corresponding classical symmetry in view of the critique by Baskaran and Anderson of Zhang's classical SO(5) model. This conjecture was further sharpened, experimental evidence and the important role of 1-d systems (stripes) was emphasized and moreover the relationship between quantum groups and strings via WZWN models were given in an earlier paper. In this brief note we give and discuss mathematical proof of this conjecture, which completes an important part of this idea, since previously an explicit simple mathematical proof was lacking. It is important to note that in terms of physics that the arbitrariness (freedom) of the d-wave factor g{sup 2}(k) is tied to quantum group symmetry whereas in order to recover classical SO(5) one must set it to unity in an adhoc manner. We comment on the possible connection between this freedom and the pseudogap behaviour in the cuprates.

Alternative algebraic approaches in quantum chemistry

International Nuclear Information System (INIS)

Mezey, Paul G.

2015-01-01

Various algebraic approaches of quantum chemistry all follow a common principle: the fundamental properties and interrelations providing the most essential features of a quantum chemical representation of a molecule or a chemical process, such as a reaction, can always be described by algebraic methods. Whereas such algebraic methods often provide precise, even numerical answers, nevertheless their main role is to give a framework that can be elaborated and converted into computational methods by involving alternative mathematical techniques, subject to the constraints and directions provided by algebra. In general, algebra describes sets of interrelations, often phrased in terms of algebraic operations, without much concern with the actual entities exhibiting these interrelations. However, in many instances, the very realizations of two, seemingly unrelated algebraic structures by actual quantum chemical entities or properties play additional roles, and unexpected connections between different algebraic structures are often giving new insight. Here we shall be concerned with two alternative algebraic structures: the fundamental group of reaction mechanisms, based on the energy-dependent topology of potential energy surfaces, and the interrelations among point symmetry groups for various distorted nuclear arrangements of molecules. These two, distinct algebraic structures provide interesting interrelations, which can be exploited in actual studies of molecular conformational and reaction processes. Two relevant theorems will be discussed

Alternative algebraic approaches in quantum chemistry

Energy Technology Data Exchange (ETDEWEB)

Mezey, Paul G., E-mail: paul.mezey@gmail.com [Canada Research Chair in Scientific Modeling and Simulation, Department of Chemistry and Department of Physics and Physical Oceanography, Memorial University of Newfoundland, 283 Prince Philip Drive, St. John' s, NL A1B 3X7 (Canada)

2015-01-22

Various algebraic approaches of quantum chemistry all follow a common principle: the fundamental properties and interrelations providing the most essential features of a quantum chemical representation of a molecule or a chemical process, such as a reaction, can always be described by algebraic methods. Whereas such algebraic methods often provide precise, even numerical answers, nevertheless their main role is to give a framework that can be elaborated and converted into computational methods by involving alternative mathematical techniques, subject to the constraints and directions provided by algebra. In general, algebra describes sets of interrelations, often phrased in terms of algebraic operations, without much concern with the actual entities exhibiting these interrelations. However, in many instances, the very realizations of two, seemingly unrelated algebraic structures by actual quantum chemical entities or properties play additional roles, and unexpected connections between different algebraic structures are often giving new insight. Here we shall be concerned with two alternative algebraic structures: the fundamental group of reaction mechanisms, based on the energy-dependent topology of potential energy surfaces, and the interrelations among point symmetry groups for various distorted nuclear arrangements of molecules. These two, distinct algebraic structures provide interesting interrelations, which can be exploited in actual studies of molecular conformational and reaction processes. Two relevant theorems will be discussed.

Combined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM7

Directory of Open Access Journals (Sweden)

A. V. Sulimov

2017-01-01

Full Text Available Results of the combined use of the classical force field and the recent quantum chemical PM7 method for docking are presented. Initially the gridless docking of a flexible low molecular weight ligand into the rigid target protein is performed with the energy function calculated in the MMFF94 force field with implicit water solvent in the PCM model. Among several hundred thousand local minima, which are found in the docking procedure, about eight thousand lowest energy minima are chosen and then energies of these minima are recalculated with the recent quantum chemical semiempirical PM7 method. This procedure is applied to 16 test complexes with different proteins and ligands. For almost all test complexes such energy recalculation results in the global energy minimum configuration corresponding to the ligand pose near the native ligand position in the crystalized protein-ligand complex. A significant improvement of the ligand positioning accuracy comparing with MMFF94 energy calculations is demonstrated.

Combined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM7.

Science.gov (United States)

Sulimov, A V; Kutov, D C; Katkova, E V; Sulimov, V B

2017-01-01

Results of the combined use of the classical force field and the recent quantum chemical PM7 method for docking are presented. Initially the gridless docking of a flexible low molecular weight ligand into the rigid target protein is performed with the energy function calculated in the MMFF94 force field with implicit water solvent in the PCM model. Among several hundred thousand local minima, which are found in the docking procedure, about eight thousand lowest energy minima are chosen and then energies of these minima are recalculated with the recent quantum chemical semiempirical PM7 method. This procedure is applied to 16 test complexes with different proteins and ligands. For almost all test complexes such energy recalculation results in the global energy minimum configuration corresponding to the ligand pose near the native ligand position in the crystalized protein-ligand complex. A significant improvement of the ligand positioning accuracy comparing with MMFF94 energy calculations is demonstrated.

Quaternionic non abelian relativistic quantum fields in four dimensions

International Nuclear Information System (INIS)

Albeverio, S.; Hoeegh-Krohn, R.

1986-01-01

We give a simple construction of certain Lie-group valued Euclidean Markov random fields and quantum fields in four dimensions. These fields can be looked upon as non abelian extensions of electromagnetic fields. (orig.)

Some Chemical Group Separations of Radioactive Trace Elements

Energy Technology Data Exchange (ETDEWEB)

Samsahl, K

1962-06-15

As a pretreatment for gamma spectrometric analysis methods have been developed for the chemical separation of traces of P, Sc, Ge, As, Se, Br, Zr, Nb, Ru, Ag, Cd, Sn, Sb, I, Hf, Ta, Re, Os, Au and Hg into 9 different groups. By combining the present methods with already existing chemical group separation methods for traces of Na, K, Ca, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Rb, Sr, Mo, In, Fe, Cs, Ba, L.a, the rare earths, W and Ir, a complete separation scheme comprising 15 groups of elements has been worked out. The chemical 15-group separation method has been advantageously used in gamma spectrometric routine analysis of biological materials.

Some Chemical Group Separations of Radioactive Trace Elements

International Nuclear Information System (INIS)

Samsahl, K.

1962-06-01

As a pretreatment for gamma spectrometric analysis methods have been developed for the chemical separation of traces of P, Sc, Ge, As, Se, Br, Zr, Nb, Ru, Ag, Cd, Sn, Sb, I, Hf, Ta, Re, Os, Au and Hg into 9 different groups. By combining the present methods with already existing chemical group separation methods for traces of Na, K, Ca, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Rb, Sr, Mo, In, Fe, Cs, Ba, L.a, the rare earths, W and Ir, a complete separation scheme comprising 15 groups of elements has been worked out. The chemical 15-group separation method has been advantageously used in gamma spectrometric routine analysis of biological materials

Adaptive Neuro-Fuzzy Inference System Applied QSAR with Quantum Chemical Descriptors for Predicting Radical Scavenging Activities of Carotenoids.

Science.gov (United States)

Jhin, Changho; Hwang, Keum Taek

2015-01-01

One of the physiological characteristics of carotenoids is their radical scavenging activity. In this study, the relationship between radical scavenging activities and quantum chemical descriptors of carotenoids was determined. Adaptive neuro-fuzzy inference system (ANFIS) applied quantitative structure-activity relationship models (QSAR) were also developed for predicting and comparing radical scavenging activities of carotenoids. Semi-empirical PM6 and PM7 quantum chemical calculations were done by MOPAC. Ionisation energies of neutral and monovalent cationic carotenoids and the product of chemical potentials of neutral and monovalent cationic carotenoids were significantly correlated with the radical scavenging activities, and consequently these descriptors were used as independent variables for the QSAR study. The ANFIS applied QSAR models were developed with two triangular-shaped input membership functions made for each of the independent variables and optimised by a backpropagation method. High prediction efficiencies were achieved by the ANFIS applied QSAR. The R-square values of the developed QSAR models with the variables calculated by PM6 and PM7 methods were 0.921 and 0.902, respectively. The results of this study demonstrated reliabilities of the selected quantum chemical descriptors and the significance of QSAR models.

Adaptive Neuro-Fuzzy Inference System Applied QSAR with Quantum Chemical Descriptors for Predicting Radical Scavenging Activities of Carotenoids.

Directory of Open Access Journals (Sweden)

Changho Jhin

Full Text Available One of the physiological characteristics of carotenoids is their radical scavenging activity. In this study, the relationship between radical scavenging activities and quantum chemical descriptors of carotenoids was determined. Adaptive neuro-fuzzy inference system (ANFIS applied quantitative structure-activity relationship models (QSAR were also developed for predicting and comparing radical scavenging activities of carotenoids. Semi-empirical PM6 and PM7 quantum chemical calculations were done by MOPAC. Ionisation energies of neutral and monovalent cationic carotenoids and the product of chemical potentials of neutral and monovalent cationic carotenoids were significantly correlated with the radical scavenging activities, and consequently these descriptors were used as independent variables for the QSAR study. The ANFIS applied QSAR models were developed with two triangular-shaped input membership functions made for each of the independent variables and optimised by a backpropagation method. High prediction efficiencies were achieved by the ANFIS applied QSAR. The R-square values of the developed QSAR models with the variables calculated by PM6 and PM7 methods were 0.921 and 0.902, respectively. The results of this study demonstrated reliabilities of the selected quantum chemical descriptors and the significance of QSAR models.

Towards the Baum-Connes' analytical assembly map for the actions of discrete quantum groups

International Nuclear Information System (INIS)

Goswami, D.; Kuku, A.O.

2002-07-01

Given an action of a discrete quantum group (in the sense of Van Daele, Kustermans and Effros-Ruan) A on a C*-algebra C, satisfying some regularity assumptions resembling the proper Γ-compact action for a classical discrete group Γ on some space, we are able to construct canonical maps μ r i (μ i respectively) (i=0,1) from the A-equivariant K-homology groups KK i A (C,C) to the K-theory groups K i (A-circumflex r ) (K i (A-circumflex) respectively), where A-circumflex r and A-circumflex stand for the quantum analogues of the reduced and full group C*-algebras. We follow the steps of the construction of the classical Baum-Connes map, although in the context of quantum group the nontrivial modular property of the invariant weights (and the related fact that the square of the antipode is not identity) has to be taken into serious consideration, making it somewhat tricky to guess and prove the correct definitions of relevant Hilbert module structures. (author)

Canonical group quantization and boundary conditions

International Nuclear Information System (INIS)

Jung, Florian

2012-01-01

In the present thesis, we study quantization of classical systems with non-trivial phase spaces using the group-theoretical quantization technique proposed by Isham. Our main goal is a better understanding of global and topological aspects of quantum theory. In practice, the group-theoretical approach enables direct quantization of systems subject to constraints and boundary conditions in a natural and physically transparent manner -- cases for which the canonical quantization method of Dirac fails. First, we provide a clarification of the quantization formalism. In contrast to prior treatments, we introduce a sharp distinction between the two group structures that are involved and explain their physical meaning. The benefit is a consistent and conceptually much clearer construction of the Canonical Group. In particular, we shed light upon the 'pathological' case for which the Canonical Group must be defined via a central Lie algebra extension and emphasise the role of the central extension in general. In addition, we study direct quantization of a particle restricted to a half-line with 'hard wall' boundary condition. Despite the apparent simplicity of this example, we show that a naive quantization attempt based on the cotangent bundle over the half-line as classical phase space leads to an incomplete quantum theory; the reflection which is a characteristic aspect of the 'hard wall' is not reproduced. Instead, we propose a different phase space that realises the necessary boundary condition as a topological feature and demonstrate that quantization yields a suitable quantum theory for the half-line model. The insights gained in the present special case improve our understanding of the relation between classical and quantum theory and illustrate how contact interactions may be incorporated.

Control of quantum phenomena: past, present and future

International Nuclear Information System (INIS)

Brif, Constantin; Chakrabarti, Raj; Rabitz, Herschel

2010-01-01

Quantum control is concerned with active manipulation of physical and chemical processes on the atomic and molecular scale. This work presents a perspective of progress in the field of control over quantum phenomena, tracing the evolution of theoretical concepts and experimental methods from early developments to the most recent advances. Among numerous theoretical insights and technological improvements that produced the present state-of-the-art in quantum control, there have been several breakthroughs of foremost importance. On the technology side, the current experimental successes would be impossible without the development of intense femtosecond laser sources and pulse shapers. On the theory side, the two most critical insights were (i) realizing that ultrafast atomic and molecular dynamics can be controlled via manipulation of quantum interferences and (ii) understanding that optimally shaped ultrafast laser pulses are the most effective means for producing the desired quantum interference patterns in the controlled system. Finally, these theoretical and experimental advances were brought together by the crucial concept of adaptive feedback control (AFC), which is a laboratory procedure employing measurement-driven, closed-loop optimization to identify the best shapes of femtosecond laser control pulses for steering quantum dynamics towards the desired objective. Optimization in AFC experiments is guided by a learning algorithm, with stochastic methods proving to be especially effective. AFC of quantum phenomena has found numerous applications in many areas of the physical and chemical sciences, and this paper reviews the extensive experiments. Other subjects discussed include quantum optimal control theory, quantum control landscapes, the role of theoretical control designs in experimental realizations and real-time quantum feedback control. The paper concludes with a perspective of open research directions that are likely to attract significant attention in

Some approaches to the quantum-chemical theory of heterogeneous catalysis

Energy Technology Data Exchange (ETDEWEB)

Zhidomirov, G M

1977-09-01

A discussion of mathematical methods, models, and parameters used in various quantum-chemical descriptions of chemisorption and reaction at silica and aluminosilicate surfaces covers the continuous-surface model, the cluster model of the surface, the variation of pseudo-atom parameters to reduce the magnitude of boundary effects in the cluster model, the calculation of individual bond strengths in chemisorbed molecules, dissociative adsorption, applications to adsorption on silica and aluminosilicates, the mechanisms of hydrogen-deuterium exchange, etc. Diagrams, graphs, and 42 references.

Symmetries and groups in particle physics

International Nuclear Information System (INIS)

Scherer, Stefan

2016-01-01

The aim of this book consists of a didactic introduction to the group-theoretical considerations and methods, which have led to an ever deeper understanding of the interactions of the elementary particles. The first three chapters deal primarily with the foundations of the representation theory of primarily finite groups, whereby many results are also transferable to compact Lie groups. In the third chapter we discuss the concept of Lie groups and their connection with Lie algebras. In the remaining chapter it is mainly about the application of group theory in physics. Chapter 4 deals with the groups SO(3) and SU(2), which occur in connection with the description of the angular momentum in quantum mechanics. We discuss the Wigner-Eckar theorem together with some applications. In chapter 5 we are employed to the composition properties of strongly interacting systems, so called hadrons, and discuss extensively the transformation properties of quarks with relation to the special unitary groups. The Noether theorem is generally treated in connection to the conservation laws belonging to the Galilei group and the Poincare group. We confine us in chapter 6 to internal symmetries, but explain for that extensively the application to quantum field theory. Especially an outlook on the effect of symmetries in form of so called Ward identities is granted. In chapter 7 we turn towards the gauge principle and discuss first the construction of quantum electrodynamics. In the following we generalize the gauge principle to non-Abelian groups (Yang-Mills theories) and formulate the quantum chromodynamics (QCD). Especially we take a view of ''random'' global symmetries of QCD, especially the chiral symmetry. In chapter 8 we illuminate the phenomenon of spontaneous symmetry breaking both for global and for local symmetries. In the final chapter we work out the group-theoretical structure of the Standard Model. Finally by means of the group SU(5) we take a view to

Development and new applications of quantum chemical simulation methodology

International Nuclear Information System (INIS)

Weiss, A. K. H.

2012-01-01

The Division of Theoretical Chemistry at the University of Innsbruck is focused on the study of chemical compounds in aqueous solution, in terms of mainly hybrid quantum mechanical / molecular mechanical molecular dynamics simulations (QM/MM MD). Besides the standard means of data analysis employed for such simulations, this study presents several advanced and capable algorithms for the description of structural and dynamic properties of the simulated species and its hydration. The first part of this thesis further presents selected exemplary simulations, in particular a comparative study of Formamide and N-methylformamide, Guanidinium, and Urea. An included review article further summarizes the major advances of these studies. The computer programs developed in the course of this thesis are by now well established in the research field. The second part of this study presents the theory and a development guide for a quantum chemical program, QuMuLuS, that is by now used as a QM program for recent QM/MM simulations at the division. In its course, this part presents newly developed algorithms for electron integral evaluation and point charge embedding. This program is validated in terms of benchmark computations. The associated theory is presented on a detailed level, to serve as a source for contemporary and future studies in the division. In the third and final part, further investigations of related topics are addressed. This covers additional schemes of molecular simulation analysis, new software, as well as a mathematical investigation of a non-standard two-electron integral. (author)

The ASME Section 11 Special Working Group On Plant Life Extension

International Nuclear Information System (INIS)

Katz, L.R.

1990-01-01

The codes and standards applicable to plant life extension have not been identified in the U.S. at this time. However, several initiatives have been taken to establish specific codes and standards pertaining to nuclear plant life extension (PLEX). One of these initiatives, sponsored by ASME, is the Section XI Special Working Group on Plant Life Extension (SWG-PLEX). The SWG-PLEX reports to the ASME Section XI Subcommittee and is responsible for recommending or drafting rules and requirements for modifying Section XI to accommodate age-related degradation to support nuclear plant life extension. This paper summarizes the results and reports the activities of the SWG-PLEX during the 1989/1990 period

Quantum probabilities of composite events in quantum measurements with multimode states

International Nuclear Information System (INIS)

Yukalov, V I; Sornette, D

2013-01-01

The problem of defining quantum probabilities of composite events is considered. This problem is of great importance for the theory of quantum measurements and for quantum decision theory, which is a part of measurement theory. We show that the Lüders probability of consecutive measurements is a transition probability between two quantum states and that this probability cannot be treated as a quantum extension of the classical conditional probability. The Wigner distribution is shown to be a weighted transition probability that cannot be accepted as a quantum extension of the classical joint probability. We suggest the definition of quantum joint probabilities by introducing composite events in multichannel measurements. The notion of measurements under uncertainty is defined. We demonstrate that the necessary condition for mode interference is the entanglement of the composite prospect together with the entanglement of the composite statistical state. As an illustration, we consider an example of a quantum game. Special attention is paid to the application of the approach to systems with multimode states, such as atoms, molecules, quantum dots, or trapped Bose-condensed atoms with several coherent modes. (paper)

Quantum computer games: quantum minesweeper

Science.gov (United States)

Gordon, Michal; Gordon, Goren

2010-07-01

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

Quantum chemical studies on the corrosion inhibition of some sulphonamides on mild steel in acidic medium

International Nuclear Information System (INIS)

Arslan, Taner; Kandemirli, Fatma; Ebenso, Eno E.; Love, Ian; Alemu, Hailemichael

2009-01-01

Quantum chemical calculations using the density functional theory (DFT) and some semi-empirical methods were performed on four sulphonamides (sulfaguanidine, sulfamethazine, sulfamethoxazole and sulfadiazine) used as corrosion inhibitors for mild steel in acidic medium to determine the relationship between molecular structure and their inhibition efficiencies. The results of the quantum chemical calculations and experimental %IE were subjected to correlation analysis and indicate that their inhibition effect are closely related to E HOMO , E LUMO , hardness, polarizability, dipole moment and charges. The %IE increased with increase in the E HOMO and decrease in E HOMO - E LUMO . The negative sign of the E HOMO values and other kinetic and thermodynamic parameters indicates that the data obtained support physical adsorption mechanism

Loop space representation of quantum general relativity and the group of loops

International Nuclear Information System (INIS)

Gambini, R.

1991-01-01

The action of the constraints of quantum general relativity on a general state in the loop representation is coded in terms of loop derivatives. These differential operators are related to the infinitesimal generators of the group of loops and generalize the area derivative first considered by Mandelstam. A new sector of solutions of the physical states space of nonperturbative quantum general relativity is found. (orig.)

The K-Z Equation and the Quantum-Group Difference Equation in Quantum Self-dual Yang-Mills Theory

OpenAIRE

Chau, Ling-Lie; Yamanaka, Itaru

1995-01-01

From the time-independent current $\\tcj(\\bar y,\\bar k)$ in the quantum self-dual Yang-Mills (SDYM) theory, we construct new group-valued quantum fields $\\tilde U(\\bar y,\\bar k)$ and $\\bar U^{-1}(\\bar y,\\bar k)$ which satisfy a set of exchange algebras such that fields of $\\tcj(\\bar y,\\bar k)\\sim\\tilde U(\\bar y,\\bar k)~\\partial\\bar y~\\tilde U^{-1}(\\bar y,\\bar k)$ satisfy the original time-independent current algebras. For the correlation functions of the products of the $\\tilde U(\\bar y,\\bar k...

Surface emitting ring quantum cascade lasers for chemical sensing

Science.gov (United States)

Szedlak, Rolf; Hayden, Jakob; Martín-Mateos, Pedro; Holzbauer, Martin; Harrer, Andreas; Schwarz, Benedikt; Hinkov, Borislav; MacFarland, Donald; Zederbauer, Tobias; Detz, Hermann; Andrews, Aaron Maxwell; Schrenk, Werner; Acedo, Pablo; Lendl, Bernhard; Strasser, Gottfried

2018-01-01

We review recent advances in chemical sensing applications based on surface emitting ring quantum cascade lasers (QCLs). Such lasers can be implemented in monolithically integrated on-chip laser/detector devices forming compact gas sensors, which are based on direct absorption spectroscopy according to the Beer-Lambert law. Furthermore, we present experimental results on radio frequency modulation up to 150 MHz of surface emitting ring QCLs. This technique provides detailed insight into the modulation characteristics of such lasers. The gained knowledge facilitates the utilization of ring QCLs in combination with spectroscopic techniques, such as heterodyne phase-sensitive dispersion spectroscopy for gas detection and analysis.

Reciprocal relativity of noninertial frames: quantum mechanics

Energy Technology Data Exchange (ETDEWEB)

Low, Stephen G [4301 Avenue D, Austin, Texas, 78751 (United States)

2007-04-06

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

Chemical Safety Vulnerability Working Group report. Volume 3

Energy Technology Data Exchange (ETDEWEB)

1994-09-01

The Chemical Safety Vulnerability (CSV) Working Group was established to identify adverse conditions involving hazardous chemicals at DOE facilities that might result in fires or explosions, release of hazardous chemicals to the environment, or exposure of workers or the public to chemicals. A CSV Review was conducted in 148 facilities at 29 sites. Eight generic vulnerabilities were documented related to: abandoned chemicals and chemical residuals; past chemical spills and ground releases; characterization of legacy chemicals and wastes; disposition of legacy chemicals; storage facilities and conditions; condition of facilities and support systems; unanalyzed and unaddressed hazards; and inventory control and tracking. Weaknesses in five programmatic areas were also identified related to: management commitment and planning; chemical safety management programs; aging facilities that continue to operate; nonoperating facilities awaiting deactivation; and resource allocations. Volume 3 consists of eleven appendices containing the following: Field verification reports for Idaho National Engineering Lab., Rocky Flats Plant, Brookhaven National Lab., Los Alamos National Lab., and Sandia National Laboratories (NM); Mini-visits to small DOE sites; Working Group meeting, June 7--8, 1994; Commendable practices; Related chemical safety initiatives at DOE; Regulatory framework and industry initiatives related to chemical safety; and Chemical inventory data from field self-evaluation reports.

Chemical Safety Vulnerability Working Group report. Volume 3

International Nuclear Information System (INIS)

1994-09-01

The Chemical Safety Vulnerability (CSV) Working Group was established to identify adverse conditions involving hazardous chemicals at DOE facilities that might result in fires or explosions, release of hazardous chemicals to the environment, or exposure of workers or the public to chemicals. A CSV Review was conducted in 148 facilities at 29 sites. Eight generic vulnerabilities were documented related to: abandoned chemicals and chemical residuals; past chemical spills and ground releases; characterization of legacy chemicals and wastes; disposition of legacy chemicals; storage facilities and conditions; condition of facilities and support systems; unanalyzed and unaddressed hazards; and inventory control and tracking. Weaknesses in five programmatic areas were also identified related to: management commitment and planning; chemical safety management programs; aging facilities that continue to operate; nonoperating facilities awaiting deactivation; and resource allocations. Volume 3 consists of eleven appendices containing the following: Field verification reports for Idaho National Engineering Lab., Rocky Flats Plant, Brookhaven National Lab., Los Alamos National Lab., and Sandia National Laboratories (NM); Mini-visits to small DOE sites; Working Group meeting, June 7--8, 1994; Commendable practices; Related chemical safety initiatives at DOE; Regulatory framework and industry initiatives related to chemical safety; and Chemical inventory data from field self-evaluation reports

The TSCA interagency testing committee`s approaches to screening and scoring chemicals and chemical groups: 1977-1983

Energy Technology Data Exchange (ETDEWEB)

Walker, J.D. [Environmental Protection Agency, Washington, DC (United States)

1990-12-31

This paper describes the TSCA interagency testing committee`s (ITC) approaches to screening and scoring chemicals and chemical groups between 1977 and 1983. During this time the ITC conducted five scoring exercises to select chemicals and chemical groups for detailed review and to determine which of these chemicals and chemical groups should be added to the TSCA Section 4(e) Priority Testing List. 29 refs., 1 fig., 2 tabs.

Quantum chemical modeling of antioxidant activity of glutathione interacting with hydroxyl- and superoxide anion radicals

Directory of Open Access Journals (Sweden)

N. V. Solovyova

2015-04-01

Full Text Available Following the analysis of the results of quantum chemical simulation of interaction between a GSH molecule and oxygen radicals •ОН and •ООˉ, it was found that it takes place through the acid-base mechanism, where GSH acts as a base towards •ОН, and as an acid towards •ООˉ. The results of quantum chemical calculations (electron density redistribution, energy characteristics were correlated at the time of interaction of a GSH molecule with •ОН and •ООˉ with a change of macroscopic parameters of the process of free oxygen radical electroreduction in the presence of GSH (potential and maximum current of reduction waves, which is a direct experimental macroscale evidence of results of the conducted nanoscale theoretical simulation.

Dynamical renormalization group approach to relaxation in quantum field theory

International Nuclear Information System (INIS)

Boyanovsky, D.; Vega, H.J. de

2003-01-01

The real time evolution and relaxation of expectation values of quantum fields and of quantum states are computed as initial value problems by implementing the dynamical renormalization group (DRG). Linear response is invoked to set up the renormalized initial value problem to study the dynamics of the expectation value of quantum fields. The perturbative solution of the equations of motion for the field expectation values of quantum fields as well as the evolution of quantum states features secular terms, namely terms that grow in time and invalidate the perturbative expansion for late times. The DRG provides a consistent framework to resum these secular terms and yields a uniform asymptotic expansion at long times. Several relevant cases are studied in detail, including those of threshold infrared divergences which appear in gauge theories at finite temperature and lead to anomalous relaxation. In these cases the DRG is shown to provide a resummation akin to Bloch-Nordsieck but directly in real time and that goes beyond the scope of Bloch-Nordsieck and Dyson resummations. The nature of the resummation program is discussed in several examples. The DRG provides a framework that is consistent, systematic, and easy to implement to study the non-equilibrium relaxational dynamics directly in real time that does not rely on the concept of quasiparticle widths

Principles of quantum chemistry

CERN Document Server

George, David V

2013-01-01

Principles of Quantum Chemistry focuses on the application of quantum mechanics in physical models and experiments of chemical systems.This book describes chemical bonding and its two specific problems - bonding in complexes and in conjugated organic molecules. The very basic theory of spectroscopy is also considered. Other topics include the early development of quantum theory; particle-in-a-box; general formulation of the theory of quantum mechanics; and treatment of angular momentum in quantum mechanics. The examples of solutions of Schroedinger equations; approximation methods in quantum c

Simulating chemistry using quantum computers.

Science.gov (United States)

Kassal, Ivan; Whitfield, James D; Perdomo-Ortiz, Alejandro; Yung, Man-Hong; Aspuru-Guzik, Alán

2011-01-01

The difficulty of simulating quantum systems, well known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on conventional computers, by mapping the quantum system to another, more controllable one. In this review, we discuss to what extent the ideas in quantum computation, now a well-established field, have been applied to chemical problems. We describe algorithms that achieve significant advantages for the electronic-structure problem, the simulation of chemical dynamics, protein folding, and other tasks. Although theory is still ahead of experiment, we outline recent advances that have led to the first chemical calculations on small quantum information processors.

75 FR 19319 - Hydrogen Sulfide; Community Right-to-Know Toxic Chemical Release Reporting; Extension of Comment...

Science.gov (United States)

2010-04-14

... Hydrogen Sulfide; Community Right-to-Know Toxic Chemical Release Reporting; Extension of Comment Period... reporting requirements for hydrogen sulfide (Chemical Abstracts Service Number (CAS No.) 7783-06-4) (75 FR... may be potentially affected by this action if you manufacture, process, or otherwise use hydrogen...

Matter coupled to quantum gravity in group field theory

International Nuclear Information System (INIS)

Ryan, James

2006-01-01

We present an account of a new model incorporating 3d Riemannian quantum gravity and matter at the group field theory level. We outline how the Feynman diagram amplitudes of this model are spin foam amplitudes for gravity coupled to matter fields and discuss some features of the model. To conclude, we describe some related future work

Quantum learning and universal quantum matching machine

International Nuclear Information System (INIS)

Sasaki, Masahide; Carlini, Alberto

2002-01-01

Suppose that three kinds of quantum systems are given in some unknown states vertical bar f> xN , vertical bar g 1 > xK , and vertical bar g 2 > xK , and we want to decide which template state vertical bar g 1 > or vertical bar g 2 >, each representing the feature of the pattern class C 1 or C 2 , respectively, is closest to the input feature state vertical bar f>. This is an extension of the pattern matching problem into the quantum domain. Assuming that these states are known a priori to belong to a certain parametric family of pure qubit systems, we derive two kinds of matching strategies. The first one is a semiclassical strategy that is obtained by the natural extension of conventional matching strategies and consists of a two-stage procedure: identification (estimation) of the unknown template states to design the classifier (learning process to train the classifier) and classification of the input system into the appropriate pattern class based on the estimated results. The other is a fully quantum strategy without any intermediate measurement, which we might call as the universal quantum matching machine. We present the Bayes optimal solutions for both strategies in the case of K=1, showing that there certainly exists a fully quantum matching procedure that is strictly superior to the straightforward semiclassical extension of the conventional matching strategy based on the learning process

Quantum Error Correction and Fault Tolerant Quantum Computing

CERN Document Server

Gaitan, Frank

2008-01-01

It was once widely believed that quantum computation would never become a reality. However, the discovery of quantum error correction and the proof of the accuracy threshold theorem nearly ten years ago gave rise to extensive development and research aimed at creating a working, scalable quantum computer. Over a decade has passed since this monumental accomplishment yet no book-length pedagogical presentation of this important theory exists. Quantum Error Correction and Fault Tolerant Quantum Computing offers the first full-length exposition on the realization of a theory once thought impo

Reassigning the Structures of Natural Products Using NMR Chemical Shifts Computed with Quantum Mechanics: A Laboratory Exercise

Science.gov (United States)

Palazzo, Teresa A.; Truong, Tiana T.; Wong, Shirley M. T.; Mack, Emma T.; Lodewyk, Michael W.; Harrison, Jason G.; Gamage, R. Alan; Siegel, Justin B.; Kurth, Mark J.; Tantillo, Dean J.

2015-01-01

An applied computational chemistry laboratory exercise is described in which students use modern quantum chemical calculations of chemical shifts to assign the structure of a recently isolated natural product. A pre/post assessment was used to measure student learning gains and verify that students demonstrated proficiency of key learning…

Energy and transverse momentum fluctuations in the equilibrium quantum systems

International Nuclear Information System (INIS)

Gorenstein, M.I.; Rybczyński, M.

2014-01-01

The fluctuations in the ideal quantum gases are studied using the strongly intensive measures Δ[A,B] and Σ[A,B] defined in terms of two extensive quantities A and B. In the present Letter, these extensive quantities are taken as the motional variable, A=X, the system energy E or transverse momentum P T , and number of particles, B=N. This choice is most often considered in studying the event-by-event fluctuations and correlations in high energy nucleus–nucleus collisions. The recently proposed special normalization ensures that Δ and Σ are dimensionless and equal to unity for fluctuations given by the independent particle model. In statistical mechanics, the grand canonical ensemble formulation within the Boltzmann approximation gives an example of independent particle model. Our results demonstrate the effects due to the Bose and Fermi statistics. Estimates of the effects of quantum statistics in the hadron gas at temperatures and chemical potentials typical for thermal models of hadron production in high energy collisions are presented. In the case of massless particles and zero chemical potential the Δ and Σ measures are calculated analytically/

Protein structure validation and refinement using amide proton chemical shifts derived from quantum mechanics

DEFF Research Database (Denmark)

Christensen, Anders Steen; Linnet, Troels Emtekær; Borg, Mikael

2013-01-01

We present the ProCS method for the rapid and accurate prediction of protein backbone amide proton chemical shifts - sensitive probes of the geometry of key hydrogen bonds that determine protein structure. ProCS is parameterized against quantum mechanical (QM) calculations and reproduces high level...

Include dispersion in quantum chemical modeling of enzymatic reactions: the case of isoaspartyl dipeptidase.

Science.gov (United States)

Zhang, Hai-Mei; Chen, Shi-Lu

2015-06-09

The lack of dispersion in the B3LYP functional has been proposed to be the main origin of big errors in quantum chemical modeling of a few enzymes and transition metal complexes. In this work, the essential dispersion effects that affect quantum chemical modeling are investigated. With binuclear zinc isoaspartyl dipeptidase (IAD) as an example, dispersion is included in the modeling of enzymatic reactions by two different procedures, i.e., (i) geometry optimizations followed by single-point calculations of dispersion (approach I) and (ii) the inclusion of dispersion throughout geometry optimization and energy evaluation (approach II). Based on a 169-atom chemical model, the calculations show a qualitative consistency between approaches I and II in energetics and most key geometries, demonstrating that both approaches are available with the latter preferential since both geometry and energy are dispersion-corrected in approach II. When a smaller model without Arg233 (147 atoms) was used, an inconsistency was observed, indicating that the missing dispersion interactions are essentially responsible for determining equilibrium geometries. Other technical issues and mechanistic characteristics of IAD are also discussed, in particular with respect to the effects of Arg233.

Quantum symmetry in quantum theory

International Nuclear Information System (INIS)

Schomerus, V.

1993-02-01

Symmetry concepts have always been of great importance for physical problems like explicit calculations, classification or model building. More recently, new 'quantum symmetries' ((quasi) quantum groups) attracted much interest in quantum theory. It is shown that all these quantum symmetries permit a conventional formulation as symmetry in quantum mechanics. Symmetry transformations can act on the Hilbert space H of physical states such that the ground state is invariant and field operators transform covariantly. Models show that one must allow for 'truncation' in the tensor product of representations of a quantum symmetry. This means that the dimension of the tensor product of two representations of dimension σ 1 and σ 2 may be strictly smaller than σ 1 σ 2 . Consistency of the transformation law of field operators local braid relations leads us to expect, that (weak) quasi quantum groups are the most general symmetries in local quantum theory. The elements of the R-matrix which appears in these local braid relations turn out to be operators on H in general. It will be explained in detail how examples of field algebras with weak quasi quantum group symmetry can be obtained. Given a set of observable field with a finite number of superselection sectors, a quantum symmetry together with a complete set of covariant field operators which obey local braid relations are constructed. A covariant transformation law for adjoint fields is not automatic but will follow when the existence of an appropriate antipode is assumed. At the example of the chiral critical Ising model, non-uniqueness of the quantum symmetry will be demonstrated. Generalized quantum symmetries yield examples of gauge symmetries in non-commutative geometry. Quasi-quantum planes are introduced as the simplest examples of quasi-associative differential geometry. (Weak) quasi quantum groups can act on them by generalized derivations much as quantum groups do in non-commutative (differential-) geometry

Fundamental group of dual graphs and applications to quantum space time

International Nuclear Information System (INIS)

Nada, S.I.; Hamouda, E.H.

2009-01-01

Let G be a connected planar graph with n vertices and m edges. It is known that the fundamental group of G has 1 -(n - m) generators. In this paper, we show that if G is a self-dual graph, then its fundamental group has (n - 1) generators. We indicate that these results are relevant to quantum space time.

Extension properties of states on operator algebras

Science.gov (United States)

Hamhalter, Jan

1995-08-01

We summarize and deepen some recent results concerning the extension problem for states on operator algebras and general quantum logics. In particular, we establish equivalence between the Gleason extension property, the Hahn-Banach extension property, and the universal state extension property of projection logics. Extensions of Jauch-Piron states are investigated.

Canonical group quantization and boundary conditions

Energy Technology Data Exchange (ETDEWEB)

Jung, Florian

2012-07-16

In the present thesis, we study quantization of classical systems with non-trivial phase spaces using the group-theoretical quantization technique proposed by Isham. Our main goal is a better understanding of global and topological aspects of quantum theory. In practice, the group-theoretical approach enables direct quantization of systems subject to constraints and boundary conditions in a natural and physically transparent manner -- cases for which the canonical quantization method of Dirac fails. First, we provide a clarification of the quantization formalism. In contrast to prior treatments, we introduce a sharp distinction between the two group structures that are involved and explain their physical meaning. The benefit is a consistent and conceptually much clearer construction of the Canonical Group. In particular, we shed light upon the 'pathological' case for which the Canonical Group must be defined via a central Lie algebra extension and emphasise the role of the central extension in general. In addition, we study direct quantization of a particle restricted to a half-line with 'hard wall' boundary condition. Despite the apparent simplicity of this example, we show that a naive quantization attempt based on the cotangent bundle over the half-line as classical phase space leads to an incomplete quantum theory; the reflection which is a characteristic aspect of the 'hard wall' is not reproduced. Instead, we propose a different phase space that realises the necessary boundary condition as a topological feature and demonstrate that quantization yields a suitable quantum theory for the half-line model. The insights gained in the present special case improve our understanding of the relation between classical and quantum theory and illustrate how contact interactions may be incorporated.

Quantum chemical molecular dynamical investigation of alkyl nitrite photo-dissociated on copper surfaces

International Nuclear Information System (INIS)

Wang Xiaojing; Wang Wei; Han Peilin; Kubo, Momoji; Miyamoto, Akira

2008-01-01

An accelerated quantum chemical molecular dynamical code 'Colors-Excite' was used to investigate the photolysis of alkyl nitrites series, RONO (R=CH 3 and C(CH 3 ) 3 ) on copper surfaces. Our calculations showed that the photo-dissociated processes are associated with the alkyl substituents of RONO when adsorbed on copper surfaces. For R=CH 3 , a two-step photolysis reaction occurred, yielding diverse intermediate products including RO radical, NO, and HNO, consistent with those reported in gas phase. While for R=C(CH 3 ) 3 , only one-step photolysis reaction occurred and gave intermediate products of RO radical and NO. Consequently, pure RO species were achieved to adsorb on metal surfaces by removing the NO species in photolysis reaction. The detailed photo-dissociated behaviors of RONO on copper surfaces with different alkyl substituents which are uncovered by the present simulation can be extended to explain the diverse dissociative mechanism experimentally observed. The quantum chemical molecular dynamical code 'Colors-Excite' is proved to be highly applicable to the photo-dissociations on metal surfaces

A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells

KAUST Repository

Risko, Chad; McGehee, Michael D.; Bré das, Jean-Luc

2011-01-01

in photocurrent generation. In this Perspective, we first present an overview of the application of quantum-chemical techniques to study the intrinsic material properties and molecular- and nano-scale processes involved in device operation. In the second part

The Nature of the Interactions in Triethanolammonium-Based Ionic Liquids. A Quantum Chemical Study.

Science.gov (United States)

Fedorova, Irina V; Safonova, Lyubov P

2018-05-10

Structural features and interionic interactions play a crucial role in determining the overall stability of ionic liquids and their physicochemical properties. Therefore, we performed high-level quantum-chemical study of different cation-anion pairs representing the building units of protic ionic liquids based on triethanolammonium cation and anions of sulfuric, nitric, phosphoric, and phosphorus acids to provide essential insight into these phenomena at the molecular level. It was shown that every structure is stabilized through multiple H bonds between the protons in the N-H and O-H groups of the cation and different oxygen atoms of the anion acid. Using atoms in molecules topological parameters and natural bond orbital analysis, we determined the nature and strength of these interactions. Our calculations suggest that the N-H group of the cation has more proton donor-like character than the O-H group that makes the N-H···O hydrogen bonds stronger. A close relation between the binding energies of these ion pairs and experimental melting points was established: the smaller the absolute value of the binding energy between ions, the lower is the melting point.

Chemical graph-theoretic cluster expansions

International Nuclear Information System (INIS)

Klein, D.J.

1986-01-01

A general computationally amenable chemico-graph-theoretic cluster expansion method is suggested as a paradigm for incorporation of chemical structure concepts in a systematic manner. The cluster expansion approach is presented in a formalism general enough to cover a variety of empirical, semiempirical, and even ab initio applications. Formally such approaches for the utilization of chemical structure-related concepts may be viewed as discrete analogues of Taylor series expansions. The efficacy of the chemical structure concepts then is simply bound up in the rate of convergence of the cluster expansions. In many empirical applications, e.g., boiling points, chromatographic separation coefficients, and biological activities, this rate of convergence has been observed to be quite rapid. More note will be made here of quantum chemical applications. Relations to questions concerning size extensivity of energies and size consistency of wave functions are addressed

Quantum thermodynamics of general quantum processes.

Science.gov (United States)

Binder, Felix; Vinjanampathy, Sai; Modi, Kavan; Goold, John

2015-03-01

Accurately describing work extraction from a quantum system is a central objective for the extension of thermodynamics to individual quantum systems. The concepts of work and heat are surprisingly subtle when generalizations are made to arbitrary quantum states. We formulate an operational thermodynamics suitable for application to an open quantum system undergoing quantum evolution under a general quantum process by which we mean a completely positive and trace-preserving map. We derive an operational first law of thermodynamics for such processes and show consistency with the second law. We show that heat, from the first law, is positive when the input state of the map majorizes the output state. Moreover, the change in entropy is also positive for the same majorization condition. This makes a strong connection between the two operational laws of thermodynamics.

Covariant differential complexes of quantum linear groups

International Nuclear Information System (INIS)

Isaev, A.P.; Pyatov, P.N.

1993-01-01

We consider the possible covariant external algebra structures for Cartan's 1-forms (Ω) on G L q (N) and S L q (N). Our starting point is that Ω s realize an adjoint representation of quantum group and all monomials of Ω s possess the unique ordering. For the obtained external algebras we define the differential mapping d possessing the usual nilpotence condition, and the generally deformed version of Leibnitz rules. The status of the known examples of G L q (N)-differential calculi in the proposed classification scheme and the problems of S L q (N)-reduction are discussed. (author.). 26 refs

Structural and vibrational spectral investigations of melaminium maleate monohydrate by FTIR, FT-Raman and quantum chemical calculations

Science.gov (United States)

Arjunan, V.; Kalaivani, M.; Marchewka, M. K.; Mohan, S.

2013-04-01

The structural investigations of the molecular complex of melamine with maleic acid, namely melaminium maleate monohydrate have been carried out by quantum chemical methods in addition to FTIR, FT-Raman and far-infrared spectral studies. The quantum chemical studies were performed with DFT (B3LYP) method using 6-31G**, cc-pVDZ and 6-311++G** basis sets to determine the energy, structural and thermodynamic parameters of melaminium maleate monohydrate. The hydrogen atom from maleic acid was transferred to the melamine molecule giving the singly protonated melaminium cation. The ability of ions to form spontaneous three-dimensional structure through weak Osbnd H⋯O and Nsbnd H⋯O hydrogen bonds shows notable vibrational effects.

Full Quantum Dynamics Simulation of a Realistic Molecular System Using the Adaptive Time-Dependent Density Matrix Renormalization Group Method.

Science.gov (United States)

Yao, Yao; Sun, Ke-Wei; Luo, Zhen; Ma, Haibo

2018-01-18

The accurate theoretical interpretation of ultrafast time-resolved spectroscopy experiments relies on full quantum dynamics simulations for the investigated system, which is nevertheless computationally prohibitive for realistic molecular systems with a large number of electronic and/or vibrational degrees of freedom. In this work, we propose a unitary transformation approach for realistic vibronic Hamiltonians, which can be coped with using the adaptive time-dependent density matrix renormalization group (t-DMRG) method to efficiently evolve the nonadiabatic dynamics of a large molecular system. We demonstrate the accuracy and efficiency of this approach with an example of simulating the exciton dissociation process within an oligothiophene/fullerene heterojunction, indicating that t-DMRG can be a promising method for full quantum dynamics simulation in large chemical systems. Moreover, it is also shown that the proper vibronic features in the ultrafast electronic process can be obtained by simulating the two-dimensional (2D) electronic spectrum by virtue of the high computational efficiency of the t-DMRG method.

Growth of InAs Quantum Dots on Germanium Substrate Using Metal Organic Chemical Vapor Deposition Technique

Directory of Open Access Journals (Sweden)

Tyagi Renu

2009-01-01

Full Text Available Abstract Self-assembled InAs quantum dots (QDs were grown on germanium substrates by metal organic chemical vapor deposition technique. Effects of growth temperature and InAs coverage on the size, density, and height of quantum dots were investigated. Growth temperature was varied from 400 to 450 °C and InAs coverage was varied between 1.40 and 2.35 monolayers (MLs. The surface morphology and structural characteristics of the quantum dots analyzed by atomic force microscope revealed that the density of the InAs quantum dots first increased and then decreased with the amount of InAs coverage; whereas density decreased with increase in growth temperature. It was observed that the size and height of InAs quantum dots increased with increase in both temperature and InAs coverage. The density of QDs was effectively controlled by growth temperature and InAs coverage on GaAs buffer layer.

Geometry of quantum dynamics in infinite-dimensional Hilbert space

Science.gov (United States)

Grabowski, Janusz; Kuś, Marek; Marmo, Giuseppe; Shulman, Tatiana

2018-04-01

We develop a geometric approach to quantum mechanics based on the concept of the Tulczyjew triple. Our approach is genuinely infinite-dimensional, i.e. we do not restrict considerations to finite-dimensional Hilbert spaces, contrary to many other works on the geometry of quantum mechanics, and include a Lagrangian formalism in which self-adjoint (Schrödinger) operators are obtained as Lagrangian submanifolds associated with the Lagrangian. As a byproduct we also obtain results concerning coadjoint orbits of the unitary group in infinite dimensions, embedding of pure states in the unitary group, and self-adjoint extensions of symmetric relations.

Canonical Naimark extension for generalized measurements involving sets of Pauli quantum observables chosen at random

Science.gov (United States)

Sparaciari, Carlo; Paris, Matteo G. A.

2013-01-01

We address measurement schemes where certain observables Xk are chosen at random within a set of nondegenerate isospectral observables and then measured on repeated preparations of a physical system. Each observable has a probability zk to be measured, with ∑kzk=1, and the statistics of this generalized measurement is described by a positive operator-valued measure. This kind of scheme is referred to as quantum roulettes, since each observable Xk is chosen at random, e.g., according to the fluctuating value of an external parameter. Here we focus on quantum roulettes for qubits involving the measurements of Pauli matrices, and we explicitly evaluate their canonical Naimark extensions, i.e., their implementation as indirect measurements involving an interaction scheme with a probe system. We thus provide a concrete model to realize the roulette without destroying the signal state, which can be measured again after the measurement or can be transmitted. Finally, we apply our results to the description of Stern-Gerlach-like experiments on a two-level system.

Higgs inflation and quantum gravity: an exact renormalisation group approach

International Nuclear Information System (INIS)

Saltas, Ippocratis D.

2016-01-01

We use the Wilsonian functional Renormalisation Group (RG) to study quantum corrections for the Higgs inflationary action including the effect of gravitons, and analyse the leading-order quantum gravitational corrections to the Higgs' quartic coupling, as well as its non-minimal coupling to gravity and Newton's constant, at the inflationary regime and beyond. We explain how within this framework the effect of Higgs and graviton loops can be sufficiently suppressed during inflation, and we also place a bound on the corresponding value of the infrared RG cut-off scale during inflation. Finally, we briefly discuss the potential embedding of the model within the scenario of Asymptotic Safety, while all main equations are explicitly presented

Quantum signaling game

International Nuclear Information System (INIS)

Frackiewicz, Piotr

2014-01-01

We present a quantum approach to a signaling game; a special kind of extensive game of incomplete information. Our model is based on quantum schemes for games in strategic form where players perform unitary operators on their own qubits of some fixed initial state and the payoff function is given by a measurement on the resulting final state. We show that the quantum game induced by our scheme coincides with a signaling game as a special case and outputs nonclassical results in general. As an example, we consider a quantum extension of the signaling game in which the chance move is a three-parameter unitary operator whereas the players' actions are equivalent to classical ones. In this case, we study the game in terms of Nash equilibria and refine the pure Nash equilibria adapting to the quantum game the notion of a weak perfect Bayesian equilibrium. (paper)

Molecular interactions of nucleic acid bases. A review of quantum-chemical studies

Czech Academy of Sciences Publication Activity Database

Šponer, Jiří; Hobza, Pavel

2003-01-01

Roč. 68, č. 12 (2003), s. 2231-2282 ISSN 0010-0765 R&D Projects: GA MŠk LN00A032; GA AV ČR IAA4040904 Grant - others:Wellcome Trust(GB) GR067507MF Institutional research plan: CEZ:AV0Z5004920; CEZ:AV0Z4040901 Keywords : DNA base pairs * initio quantum -chemical calculations * electron correlation Subject RIV: BO - Biophysics Impact factor: 1.041, year: 2003

Predicting allergic contact dermatitis: a hierarchical structure activity relationship (SAR) approach to chemical classification using topological and quantum chemical descriptors

Science.gov (United States)

Basak, Subhash C.; Mills, Denise; Hawkins, Douglas M.

2008-06-01

A hierarchical classification study was carried out based on a set of 70 chemicals—35 which produce allergic contact dermatitis (ACD) and 35 which do not. This approach was implemented using a regular ridge regression computer code, followed by conversion of regression output to binary data values. The hierarchical descriptor classes used in the modeling include topostructural (TS), topochemical (TC), and quantum chemical (QC), all of which are based solely on chemical structure. The concordance, sensitivity, and specificity are reported. The model based on the TC descriptors was found to be the best, while the TS model was extremely poor.

Quantum chemistry

CERN Document Server

Lowe, John P

1993-01-01

Praised for its appealing writing style and clear pedagogy, Lowe's Quantum Chemistry is now available in its Second Edition as a text for senior undergraduate- and graduate-level chemistry students. The book assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry, thus enabling students to comprehend much of the current chemical literature in which quantum chemical methods or concepts are used as tools. The book begins with a six-chapter introduction of standard one-dimensional systems, the hydrogen atom,

Introduction to the renormalization group study in relativistic quantum field theory

International Nuclear Information System (INIS)

Mignaco, J.A.; Roditi, I.

1985-01-01

An introduction to the renormalization group approach in relativistic quantum field theories is presented, beginning with a little historical about the subject. Further, this problem is discussed from the point of view of the perturbation theory. (L.C.) [pt

Effects of two-loop contributions in the pseudofermion functional renormalization group method for quantum spin systems

Science.gov (United States)

Rück, Marlon; Reuther, Johannes

2018-04-01

We implement an extension of the pseudofermion functional renormalization group method for quantum spin systems that takes into account two-loop diagrammatic contributions. An efficient numerical treatment of the additional terms is achieved within a nested graph construction which recombines different one-loop interaction channels. In order to be fully self-consistent with respect to self-energy corrections, we also include certain three-loop terms of Katanin type. We first apply this formalism to the antiferromagnetic J1-J2 Heisenberg model on the square lattice and benchmark our results against the previous one-loop plus Katanin approach. Even though the renormalization group (RG) equations undergo significant modifications when including the two-loop terms, the magnetic phase diagram, comprising Néel ordered and collinear ordered phases separated by a magnetically disordered regime, remains remarkably unchanged. Only the boundary position between the disordered and the collinear phases is found to be moderately affected by two-loop terms. On the other hand, critical RG scales, which we associate with critical temperatures Tc, are reduced by a factor of ˜2 indicating that the two-loop diagrams play a significant role in enforcing the Mermin-Wagner theorem. Improved estimates for critical temperatures are also obtained for the Heisenberg ferromagnet on the three-dimensional simple cubic lattice where errors in Tc are reduced by ˜34 % . These findings have important implications for the quantum phase diagrams calculated within the previous one-loop plus Katanin approach which turn out to be already well converged.

Characterization of heterocyclic rings through quantum chemical topology.

Science.gov (United States)

Griffiths, Mark Z; Popelier, Paul L A

2013-07-22

Five-membered rings are found in a myriad of molecules important in a wide range of areas such as catalysis, nutrition, and drug and agrochemical design. Systematic insight into their largely unexplored chemical space benefits from first principle calculations presented here. This study comprehensively investigates a grand total of 764 different rings, all geometry optimized at the B3LYP/6-311+G(2d,p) level, from the perspective of Quantum Chemical Topology (QCT). For the first time, a 3D space of local topological properties was introduced, in order to characterize rings compactly. This space is called RCP space, after the so-called ring critical point. This space is analogous to BCP space, named after the bond critical point, which compactly and successfully characterizes a chemical bond. The relative positions of the rings in RCP space are determined by the nature of the ring scaffold, such as the heteroatoms within the ring or the number of π-bonds. The summed atomic QCT charges of the five ring atoms revealed five features (number and type of heteroatom, number of π-bonds, substituent and substitution site) that dictate a ring's net charge. Each feature independently contributes toward a ring's net charge. Each substituent has its own distinct and systematic effect on the ring's net charge, irrespective of the ring scaffold. Therefore, this work proves the possibility of designing a ring with specific properties by fine-tuning it through manipulation of these five features.

77 FR 66638 - The Standard on Process Safety Management of Highly Hazardous Chemicals; Extension of the Office...

Science.gov (United States)

2012-11-06

... Standard on Process Safety Management of Highly Hazardous Chemicals; Extension of the Office of Management...) approval of the information collection requirements specified in the Standard on Process Safety Management...: The Standard on Process Safety Management of Highly Hazardous Chemicals (29 CFR 1910.119). OMB Number...

Quantum and semiclassical spin networks: from atomic and molecular physics to quantum computing and gravity

Science.gov (United States)

Aquilanti, Vincenzo; Bitencourt, Ana Carla P.; Ferreira, Cristiane da S.; Marzuoli, Annalisa; Ragni, Mirco

2008-11-01

The mathematical apparatus of quantum-mechanical angular momentum (re)coupling, developed originally to describe spectroscopic phenomena in atomic, molecular, optical and nuclear physics, is embedded in modern algebraic settings which emphasize the underlying combinatorial aspects. SU(2) recoupling theory, involving Wigner's 3nj symbols, as well as the related problems of their calculations, general properties, asymptotic limits for large entries, nowadays plays a prominent role also in quantum gravity and quantum computing applications. We refer to the ingredients of this theory—and of its extension to other Lie and quantum groups—by using the collective term of 'spin networks'. Recent progress is recorded about the already established connections with the mathematical theory of discrete orthogonal polynomials (the so-called Askey scheme), providing powerful tools based on asymptotic expansions, which correspond on the physical side to various levels of semi-classical limits. These results are useful not only in theoretical molecular physics but also in motivating algorithms for the computationally demanding problems of molecular dynamics and chemical reaction theory, where large angular momenta are typically involved. As for quantum chemistry, applications of these techniques include selection and classification of complete orthogonal basis sets in atomic and molecular problems, either in configuration space (Sturmian orbitals) or in momentum space. In this paper, we list and discuss some aspects of these developments—such as for instance the hyperquantization algorithm—as well as a few applications to quantum gravity and topology, thus providing evidence of a unifying background structure.

Global dimensions for Lie groups at level k and their conformally exceptional quantum subgroups

CERN Document Server

Coquereaux, Robert

2010-01-01

We obtain formulae giving global dimensions for fusion categories defined by Lie groups G at level k and for the associated module-categories obtained via conformal embeddings. The results can be expressed in terms of Lie quantum superfactorials of type G. The later are related, for the type Ar, to the quantum Barnes function.

Towards quantum chemistry on a quantum computer.

Science.gov (United States)

Lanyon, B P; Whitfield, J D; Gillett, G G; Goggin, M E; Almeida, M P; Kassal, I; Biamonte, J D; Mohseni, M; Powell, B J; Barbieri, M; Aspuru-Guzik, A; White, A G

2010-02-01

Exact first-principles calculations of molecular properties are currently intractable because their computational cost grows exponentially with both the number of atoms and basis set size. A solution is to move to a radically different model of computing by building a quantum computer, which is a device that uses quantum systems themselves to store and process data. Here we report the application of the latest photonic quantum computer technology to calculate properties of the smallest molecular system: the hydrogen molecule in a minimal basis. We calculate the complete energy spectrum to 20 bits of precision and discuss how the technique can be expanded to solve large-scale chemical problems that lie beyond the reach of modern supercomputers. These results represent an early practical step toward a powerful tool with a broad range of quantum-chemical applications.

The quantum group structure of 2D gravity and minimal models. Pt. 1

International Nuclear Information System (INIS)

Gervais, J.L.

1990-01-01

On the unit circle, an infinite family of chiral operators is constructed, whose exchange algebra is given by the universal R-matrix of the quantum group SL(2) q . This establishes the precise connection between the chiral algebra of two dimensional gravity or minimal models and this quantum group. The method is to relate the monodromy properties of the operator differential equations satisfied by the generalized vertex operators with the exchange algebra of SL(2) q . The formulae so derived, which generalize an earlier particular case worked out by Babelon, are remarkably compact and may be entirely written in terms of 'q-deformed' factorials and binomial coefficients. (orig.)

Structural and vibrational spectral investigations of melaminium maleate monohydrate by FTIR, FT-Raman and quantum chemical calculations.

Science.gov (United States)

Arjunan, V; Kalaivani, M; Marchewka, M K; Mohan, S

2013-04-15

The structural investigations of the molecular complex of melamine with maleic acid, namely melaminium maleate monohydrate have been carried out by quantum chemical methods in addition to FTIR, FT-Raman and far-infrared spectral studies. The quantum chemical studies were performed with DFT (B3LYP) method using 6-31G(**), cc-pVDZ and 6-311++G(**) basis sets to determine the energy, structural and thermodynamic parameters of melaminium maleate monohydrate. The hydrogen atom from maleic acid was transferred to the melamine molecule giving the singly protonated melaminium cation. The ability of ions to form spontaneous three-dimensional structure through weak OH···O and NH···O hydrogen bonds shows notable vibrational effects. Copyright © 2013 Elsevier B.V. All rights reserved.

76 FR 1067 - Testing of Certain High Production Volume Chemicals; Second Group of Chemicals

Science.gov (United States)

2011-01-07

... Mfg & NOES (number based criteria based criteria significant chemicals (lbs) industrial of workers... 2070-AD16 Testing of Certain High Production Volume Chemicals; Second Group of Chemicals AGENCY... section 4(a)(1)(B) of the Toxic Substances Control Act (TSCA) to require manufacturers, importers, and...

Field on Poincare group and quantum description of orientable objects

Energy Technology Data Exchange (ETDEWEB)

Gitman, D.M. [Universidade de Sao Paulo, Instituto de Fisica, Caixa Postal 66318-CEP, Sao Paulo, S.P. (Brazil); Shelepin, A.L. [Moscow Institute of Radio Engineering, Electronics and Automation, Moscow (Russian Federation)

2009-05-15

We propose an approach to the quantum-mechanical description of relativistic orientable objects. It generalizes Wigner's ideas concerning the treatment of nonrelativistic orientable objects (in particular, a nonrelativistic rotator) with the help of two reference frames (space-fixed and body-fixed). A technical realization of this generalization (for instance, in 3+1 dimensions) amounts to introducing wave functions that depend on elements of the Poincare group G. A complete set of transformations that test the symmetries of an orientable object and of the embedding space belongs to the group {pi}=G x G. All such transformations can be studied by considering a generalized regular representation of G in the space of scalar functions on the group, f(x,z), that depend on the Minkowski space points x element of G/Spin(3,1) as well as on the orientation variables given by the elements z of a matrix Z element of Spin(3,1). In particular, the field f(x,z) is a generating function of the usual spin-tensor multi-component fields. In the theory under consideration, there are four different types of spinors, and an orientable object is characterized by ten quantum numbers. We study the corresponding relativistic wave equations and their symmetry properties. (orig.)

Group field theory formulation of 3D quantum gravity coupled to matter fields

International Nuclear Information System (INIS)

Oriti, Daniele; Ryan, James

2006-01-01

We present a new group field theory describing 3D Riemannian quantum gravity coupled to matter fields for any choice of spin and mass. The perturbative expansion of the partition function produces fat graphs coloured with SU(2) algebraic data, from which one can reconstruct at once a three-dimensional simplicial complex representing spacetime and its geometry, like in the Ponzano-Regge formulation of pure 3D quantum gravity, and the Feynman graphs for the matter fields. The model then assigns quantum amplitudes to these fat graphs given by spin foam models for gravity coupled to interacting massive spinning point particles, whose properties we discuss

High resolution NMR theory and chemical applications

CERN Document Server

Becker, Edwin D

2012-01-01

High Resolution NMR: Theory and Chemical Applications discusses the principles and theory of nuclear magnetic resonance and how this concept is used in the chemical sciences. This book is written at an intermediate level, with mathematics used to augment verbal descriptions of the phenomena. This text pays attention to developing and interrelating four approaches - the steady state energy levels, the rotating vector picture, the density matrix, and the product operator formalism. The style of this book is based on the assumption that the reader has an acquaintance with the general principles of quantum mechanics, but no extensive background in quantum theory or proficiency in mathematics is required. This book begins with a description of the basic physics, together with a brief account of the historical development of the field. It looks at the study of NMR in liquids, including high resolution NMR in the solid state and the principles of NMR imaging and localized spectroscopy. This book is intended to assis...

Structural, vibrational, electronic investigations and quantum chemical studies of 2-amino-4-methoxybenzothiazole

Science.gov (United States)

Arjunan, V.; Raj, Arushma; Santhanam, R.; Marchewka, M. K.; Mohan, S.

2013-02-01

Extensive vibrational investigations of 2-amino-4-methoxybenzothiazole have been carried out with FTIR and FT-Raman spectral techniques. The electronic structure of the molecule has been analysed by UV-Visible and NMR spectroscopies. The DFT studies were carried out with B3LYP and HF methods utilising 6-31G(d,p), 6-311++G(d,p) and cc-pVDZ basis sets to determine the structural, thermodynamical, vibrational, electronic characteristics of the compound and also to understand the electronic and steric influence of the methoxy amino groups on the skeletal frequencies. The mixing of the fundamental modes was determined with the help of total energy distribution (TED). The energies of the frontier molecular orbitals have also been determined. The kinetic and thermodynamic stability and chemical hardness of the molecule have been determined. Complete NBO analysis was also carried out to find out the intramolecular electronic interactions and their stabilisation energy. 1H and 13C NMR chemical shifts and the electronic transitions of the molecule are also discussed.

Structural, vibrational, electronic investigations and quantum chemical studies of 2-amino-4-methoxybenzothiazole.

Science.gov (United States)

Arjunan, V; Raj, Arushma; Santhanam, R; Marchewka, M K; Mohan, S

2013-02-01

Extensive vibrational investigations of 2-amino-4-methoxybenzothiazole have been carried out with FTIR and FT-Raman spectral techniques. The electronic structure of the molecule has been analysed by UV-Visible and NMR spectroscopies. The DFT studies were carried out with B3LYP and HF methods utilising 6-31G(d,p), 6-311++G(d,p) and cc-pVDZ basis sets to determine the structural, thermodynamical, vibrational, electronic characteristics of the compound and also to understand the electronic and steric influence of the methoxy amino groups on the skeletal frequencies. The mixing of the fundamental modes was determined with the help of total energy distribution (TED). The energies of the frontier molecular orbitals have also been determined. The kinetic and thermodynamic stability and chemical hardness of the molecule have been determined. Complete NBO analysis was also carried out to find out the intramolecular electronic interactions and their stabilisation energy. (1)H and (13)C NMR chemical shifts and the electronic transitions of the molecule are also discussed. Copyright © 2012 Elsevier B.V. All rights reserved.

Evaluation of the catalytic mechanism of AICAR transformylase by pH-dependent kinetics, mutagenesis, and quantum chemical calculations.

Science.gov (United States)

Shim, J H; Wall, M; Benkovic, S J; Díaz, N; Suárez, D; Merz, K M

2001-05-23

The catalytic mechanism of 5-aminoimidazole-4-carboxamide ribonucleotide transformylase (AICAR Tfase) is evaluated with pH dependent kinetics, site-directed mutagenesis, and quantum chemical calculations. The chemistry step, represented by the burst rates, was not pH-dependent, which is consistent with our proposed mechanism that the 4-carboxamide of AICAR assists proton shuttling. Quantum chemical calculations on a model system of 5-amino-4-carboxamide imidazole (AICA) and formamide using the B3LYP/6-31G level of theory confirmed that the 4-carboxamide participated in the proton-shuttling mechanism. The result also indicated that the amide-assisted mechanism is concerted such that the proton transfers from the 5-amino group to the formamide are simultaneous with nucleophilic attack by the 5-amino group. Because the process does not lead to a kinetically stable intermediate, the intramolecular proton transfer from the 5-amino group through the 4-carboxamide to the formamide proceeds in the same transition state. Interestingly, the calculations predicted that protonation of the N3 of the imidazole of AICA would reduce the energy barrier significantly. However, the pK(a) of the imidazole of AICAR was determined to be 3.23 +/- 0.01 by NMR titration, and AICAR is likely to bind to the enzyme with its imidazole in the free base form. An alternative pathway was suggested by modeling Lys266 to have a hydrogen-bonding interaction with the N3 of the imidazole of AICAR. Lys266 has been implicated in catalysis based on mutagenesis studies and the recent X-ray structure of AICAR Tfase. The quantum chemical calculations on a model system that contains AICA complexed with CH3NH3+ as a mimic of the Lys residue confirmed that such an interaction lowered the activation energy of the reaction and likewise implicated the 4-carboxamide. To experimentally verify this hypothesis, we prepared the K266R mutant and found that its kcat is reduced by 150-fold from that of the wild type

Structural studies of crystals of organic and organoelement compounds using modern quantum chemical calculations within the framework of the density functional theory

International Nuclear Information System (INIS)

Korlyukov, Alexander A; Antipin, Mikhail Yu

2012-01-01

The review generalizes the results of structural studies of crystals of organic and organometallic compounds by modern quantum chemical calculations within the framework of the density functional theory reported in the last decade. Features of the software for such calculations are discussed. Examples of the use of quantum chemical calculations for the studies of the electronic structure, spectroscopic and other physicochemical properties of molecular crystals are presented. The bibliography includes 223 references.

Point group invariants in the Uqp(u(2)) quantum algebra picture

International Nuclear Information System (INIS)

Kibler, M.

1993-07-01

Some consequences of a qp-quantization of a point group invariant developed in the enveloping algebra of SU(2) are examined. A set of open problems concerning such invariants in the U qp (u(2)) quantum algebra picture is briefly discussed. (author) 18 refs

Hidden Uq (sl(2)) Uq (sl(2)) Quantum Group Symmetry in Two Dimensional Gravity

Science.gov (United States)

Cremmer, Eugène; Gervais, Jean-Loup; Schnittger, Jens

1997-02-01

In a previous paper, the quantum-group-covariant chiral vertex operators in the spin 1/2 representation were shown to act, by braiding with the other covariant primaries, as generators of the well known Uq(sl(2)) quantum group symmetry (for a single screening charge). Here, this structure is transformed to the Bloch wave/Coulomb gas operator basis, thereby establishing for the first time its quantum group symmetry properties. A Uq(sl(2)) otimes Uq(sl(2)) symmetry of a novel type emerges: The two Cartan-generator eigenvalues are specified by the choice of matrix element (Vermamodules); the two Casimir eigenvalues are equal and specified by the Virasoro weight of the vertex operator considered; the co-product is defined with a matching condition dictated by the Hilbert space structure of the operator product. This hidden symmetry possesses a novel Hopf-like structure compatible with these conditions. At roots of unity it gives the right truncation. Its (non-linear) connection with the Uq(sl(2)) previously discussed is disentangled.

Extension of Mediema's Macroscopic Atom Model to the Elements of Group 16 (O, S, Se, Te ,Po)

International Nuclear Information System (INIS)

Neuhausen, J.; Eichler, B.

2003-09-01

A consistent set of Miedema-parameters has been developed for the elements of the chalcogen group (Group 16 of the periodic table of the elements: 0, S, Se, Te, Po) from ab-initio quantum-mechanical calculations as weIl as empirical correlations. Using this parameter set thermochemical properties such as enthalpies of formation of solid metal chalcogenides, partial molar enthalpies of solution of chalcogens in liquid and solid metaIs, partial molar enthalpies of evaporation of the chalcogens from liquid metal solution into the monoatomic gaseous state, partial molar enthalpies of adsorption of chalcogenides on metal surfaces at zero coverage and partial molar enthalpies of segregation of the chalcogens in trace amounts within solid metal matrices have been calculated. These properties are compared with available experimental data and discussed with an emphasis on the periodic behaviour of the elements. The model calculations show that a description of the thermochemical properties of the chalcogens using the semi-empirical Miedema approach is possible. The calculated properties can serve as a basis for the prediction of the chemical interactions for metal-chalcogen combinations that have not been studied experimentally so far. (author)

77 FR 37839 - Veterans' Group Life Insurance (VGLI) No-Health Period Extension

Science.gov (United States)

2012-06-25

... DEPARTMENT OF VETERANS AFFAIRS 38 CFR Part 9 RIN 2900-AO24 Veterans' Group Life Insurance (VGLI) No-Health Period Extension AGENCY: Department of Veterans Affairs. ACTION: Proposed rule. SUMMARY... Veterans' Group Life Insurance (VGLI) to extend to 240 days the current 120-day ``no-health'' period during...

Exploring Do-It-Yourself Approaches in Computational Quantum Chemistry: The Pedagogical Benefits of the Classical Boys Algorithm

Science.gov (United States)

Orsini, Gabriele

2015-01-01

The ever-increasing impact of molecular quantum calculations over chemical sciences implies a strong and urgent need for the elaboration of proper teaching strategies in university curricula. In such perspective, this paper proposes an extensive project for a student-driven, cooperative, from-scratch implementation of a general Hartree-Fock…

sl (6,r) as the group of symmetries for non relativistic quantum systems

African Journals Online (AJOL)

It is shown that the 13 one parameter generators of the Lie group SL(6, R) are the maximal group of symmetries for nonrelativistic quantum systems. The group action on the set of states S Ĥ (H complex Hilbert space) preserves transition probabilities as well as the dynamics of the system. By considering a prolongation of ...

Group-velocity dispersion effects on quantum noise of a fiber optical soliton in phase space

International Nuclear Information System (INIS)

Ju, Heongkyu; Lee, Euncheol

2010-01-01

Group-velocity dispersion (GVD) effects on quantum noise of ultrashort pulsed light are theoretically investigated at the soliton energy level, using Gaussian-weighted pseudo-random distribution of phasors in phase space for the modeling of quantum noise properties including phase noise, photon number noise, and quantum noise shape in phase space. We present the effects of GVD that mixes the different spectral components in time, on the self-phase modulation(SPM)-induced quantum noise properties in phase space such as quadrature squeezing, photon-number noise, and tilting/distortion of quantum noise shape in phase space, for the soliton that propagates a distance of the nonlinear length η NL = 1/( γP 0 ) (P 0 is the pulse peak power and γ is the SPM parameter). The propagation dependence of phase space quantum noise properties for an optical soliton is also provided.

Aspects of quantum corrections in a Lorentz-violating extension of the abelian Higgs Model

Energy Technology Data Exchange (ETDEWEB)

Brito, L.C.T.; Fargnoli, H.G. [Universidade Federal de Lavras, MG (Brazil); Scarpelli, A.P. Baeta [Departamento de Policia Federal, Rio de Janeiro, RJ (Brazil)

2013-07-01

Full text: We have investigated new aspects related to the four-dimensional abelian gauge-Higgs model with the addition of the Carroll-Field-Jackiw term (CFJ). We have focused on one-loop quantum corrections to the photon and Higgs sectors and we have analyzed what kind of effects are induced at the quantum level by spontaneous gauge symmetry breaking due the presence of the CFJ term. We have shown that new finite and non-ambiguous Lorentz-breaking terms are induced in both sectors at second order in the background vector. Specifically in the pure gauge sector, a CPT-even aether term (free from ambiguities) is induced. A CPT-even term is also induced in the pure Higgs sector. Both terms have been mapped in the Standard Model Extension. Besides, aspects of the one-loop renormalization of the background vector dependent terms have been studied. The new divergences due the presence of the CFJ term were shown to be worked out by the renormalization condition which requires the vanishing of the vacuum expectation value of the Higgs field. So at one loop the CFJ term does not spoil the well known renormalizability of the model without Lorentz symmetry breaking terms. The calculations have been done within dimensional methods and in an arbitrary gauge choice. (author)

On the Galois cohomology of unipotent groups and extensions of non-perfect fields

International Nuclear Information System (INIS)

Nguyen Duy Tan; Nguyen Quoc Thang

2006-12-01

In this note we discuss, in the case of unipotent groups over non-perfect fields, an analog of Serre's conjectures for unipotent algebraic group schemes, which relates properties of Galois (or flat) cohomology of unipotent group schemes to finite extensions of non-perfect fields, and Russel's defining equations of one-dimensional unipotent groups. (author)

Bell, group and tangle

International Nuclear Information System (INIS)

Solomon, A. I.

2010-01-01

The 'Bell' of the title refers to bipartite Bell states, and their extensions to, for example, tripartite systems. The 'Group' of the title is the Braid Group in its various representations; while 'Tangle' refers to the property of entanglement which is present in both of these scenarios. The objective of this note is to explore the relation between Quantum Entanglement and Topological Links, and to show that the use of the language of entanglement in both cases is more than one of linguistic analogy.

Exploiting Locality in Quantum Computation for Quantum Chemistry.

Science.gov (United States)

McClean, Jarrod R; Babbush, Ryan; Love, Peter J; Aspuru-Guzik, Alán

2014-12-18

Accurate prediction of chemical and material properties from first-principles quantum chemistry is a challenging task on traditional computers. Recent developments in quantum computation offer a route toward highly accurate solutions with polynomial cost; however, this solution still carries a large overhead. In this Perspective, we aim to bring together known results about the locality of physical interactions from quantum chemistry with ideas from quantum computation. We show that the utilization of spatial locality combined with the Bravyi-Kitaev transformation offers an improvement in the scaling of known quantum algorithms for quantum chemistry and provides numerical examples to help illustrate this point. We combine these developments to improve the outlook for the future of quantum chemistry on quantum computers.

Extension of the Poincaré group with half-integer spin generators: hypergravity and beyond

Energy Technology Data Exchange (ETDEWEB)

Fuentealba, Oscar [Centro de Estudios Científicos (CECs), Av. Arturo Prat 514, Valdivia (Chile); Departamento de Física, Universidad de Concepción, Casilla 160-C, Concepción (Chile); Matulich, Javier; Troncoso, Ricardo [Centro de Estudios Científicos (CECs), Av. Arturo Prat 514, Valdivia (Chile)

2015-09-01

An extension of the Poincaré group with half-integer spin generators is explicitly constructed. We start discussing the case of three spacetime dimensions, and as an application, it is shown that hypergravity can be formulated so as to incorporate this structure as its local gauge symmetry. Since the algebra admits a nontrivial Casimir operator, the theory can be described in terms of gauge fields associated to the extension of the Poincaré group with a Chern-Simons action. The algebra is also shown to admit an infinite-dimensional non-linear extension, that in the case of fermionic spin-3/2 generators, corresponds to a subset of a contraction of two copies of WB{sub 2}. Finally, we show how the Poincaré group can be extended with half-integer spin generators for d≥3 dimensions.

Quantum Virtual Machine (QVM)

Energy Technology Data Exchange (ETDEWEB)

2016-11-18

There is a lack of state-of-the-art HPC simulation tools for simulating general quantum computing. Furthermore, there are no real software tools that integrate current quantum computers into existing classical HPC workflows. This product, the Quantum Virtual Machine (QVM), solves this problem by providing an extensible framework for pluggable virtual, or physical, quantum processing units (QPUs). It enables the execution of low level quantum assembly codes and returns the results of such executions.

On left Hopf algebras within the framework of inhomogeneous quantum groups for particle algebras

Energy Technology Data Exchange (ETDEWEB)

Rodriguez-Romo, Suemi [Facultad de Estudios Superiores Cuautitlan, Universidad Nacional Autonoma de Mexico (Mexico)

2012-10-15

We deal with some matters needed to construct concrete left Hopf algebras for inhomogeneous quantum groups produced as noncommutative symmetries of fermionic and bosonic creation/annihilation operators. We find a map for the bidimensional fermionic case, produced as in Manin's [Quantum Groups and Non-commutative Hopf Geometry (CRM Univ. de Montreal, 1988)] seminal work, named preantipode that fulfills all the necessary requirements to be left but not right on the generators of the algebra. Due to the complexity and importance of the full task, we consider our result as an important step that will be extended in the near future.

Remark on Hopf images in quantum permutation groups $S_n^+$

OpenAIRE

Józiak, Paweł

2016-01-01

Motivated by a question of A.~Skalski and P.M.~So{\\l}tan about inner faithfulness of the S.~Curran's map, we revisit the results and techniques of T.~Banica and J.~Bichon's Crelle paper and study some group-theoretic properties of the quantum permutation group on $4$ points. This enables us not only to answer the aforementioned question in positive in case $n=4, k=2$, but also to classify the automorphisms of $S_4^+$, describe all the embeddings $O_{-1}(2)\\subset S_4^+$ and show that all the ...

Chemical Safety Vulnerability Working Group report. Volume 1

Energy Technology Data Exchange (ETDEWEB)

1994-09-01

The Chemical Safety Vulnerability (CSV) Working Group was established to identify adverse conditions involving hazardous chemicals at DOE facilities that might result in fires or explosions, release of hazardous chemicals to the environment, or exposure of workers or the public to chemicals. A CSV Review was conducted in 148 facilities at 29 sites. Eight generic vulnerabilities were documented related to: abandoned chemicals and chemical residuals; past chemical spills and ground releases; characterization of legacy chemicals and wastes; disposition of legacy chemicals; storage facilities and conditions; condition of facilities and support systems; unanalyzed and unaddressed hazards; and inventory control and tracking. Weaknesses in five programmatic areas were also identified related to: management commitment and planning; chemical safety management programs; aging facilities that continue to operate; nonoperating facilities awaiting deactivation; and resource allocations. Volume 1 contains the Executive summary; Introduction; Summary of vulnerabilities; Management systems weaknesses; Commendable practices; Summary of management response plan; Conclusions; and a Glossary of chemical terms.

Chemical Safety Vulnerability Working Group report. Volume 1

International Nuclear Information System (INIS)

1994-09-01

The Chemical Safety Vulnerability (CSV) Working Group was established to identify adverse conditions involving hazardous chemicals at DOE facilities that might result in fires or explosions, release of hazardous chemicals to the environment, or exposure of workers or the public to chemicals. A CSV Review was conducted in 148 facilities at 29 sites. Eight generic vulnerabilities were documented related to: abandoned chemicals and chemical residuals; past chemical spills and ground releases; characterization of legacy chemicals and wastes; disposition of legacy chemicals; storage facilities and conditions; condition of facilities and support systems; unanalyzed and unaddressed hazards; and inventory control and tracking. Weaknesses in five programmatic areas were also identified related to: management commitment and planning; chemical safety management programs; aging facilities that continue to operate; nonoperating facilities awaiting deactivation; and resource allocations. Volume 1 contains the Executive summary; Introduction; Summary of vulnerabilities; Management systems weaknesses; Commendable practices; Summary of management response plan; Conclusions; and a Glossary of chemical terms

Symmetry Groups for the Decomposition of Reversible Computers, Quantum Computers, and Computers in between

Directory of Open Access Journals (Sweden)

Alexis De Vos

2011-06-01

Full Text Available Whereas quantum computing circuits follow the symmetries of the unitary Lie group, classical reversible computation circuits follow the symmetries of a finite group, i.e., the symmetric group. We confront the decomposition of an arbitrary classical reversible circuit with w bits and the decomposition of an arbitrary quantum circuit with w qubits. Both decompositions use the control gate as building block, i.e., a circuit transforming only one (qubit, the transformation being controlled by the other w−1 (qubits. We explain why the former circuit can be decomposed into 2w − 1 control gates, whereas the latter circuit needs 2w − 1 control gates. We investigate whether computer circuits, not based on the full unitary group but instead on a subgroup of the unitary group, may be decomposable either into 2w − 1 or into 2w − 1 control gates.

The BWR owners' group planning guide for life extension

International Nuclear Information System (INIS)

Smith, S.K.; Lehnert, D.F.; Locke, R.K.

1991-01-01

Extending the operating life of a commercial nuclear power plant has been shown to be economically beneficial to both the utility and the electric customer. As such, many utilities are planning and implementing plant life extension (PLEX) programs. A document has been developed which provides guidance to utilities in formulating a PLEX program plant for one or more boiling water reactor (BWR) plants. The guide has been developed by the BWR Owners' Group Plant Life Extension Committee. The principal bases for this guide were the BWR Pilot and Lead Plant Programs. These programs were used as models to develop the 'base plan' described in this guide. By formulating their program plant utilizing the base plan, utilities will be able to maximize the use of existing evaluations and results. The utility planner will build upon the base plan by adding any tasks or features that are unique to their programs. (author)

Mechanisms of gas phase decomposition of C-nitro compounds from quantum chemical data

International Nuclear Information System (INIS)

Khrapkovskii, Grigorii M; Shamov, Alexander G; Nikolaeva, E V; Chachkov, D V

2009-01-01

Data on the mechanisms of gas-phase monomolecular decomposition of nitroalkanes, nitroalkenes and nitroarenes obtained using modern quantum chemical methods are described systematically. The attention is focused on the discussion of multistage decomposition of nitro compounds to elementary experimentally observed products. Characteristic features of competition of different mechanisms and the effect of molecular structure on the change in the Arrhenius parameters of the primary reaction step are considered.

Mechanisms of gas phase decomposition of C-nitro compounds from quantum chemical data

Energy Technology Data Exchange (ETDEWEB)

Khrapkovskii, Grigorii M; Shamov, Alexander G; Nikolaeva, E V; Chachkov, D V [Kazan State Technological University, Kazan (Russian Federation)

2009-10-31

Data on the mechanisms of gas-phase monomolecular decomposition of nitroalkanes, nitroalkenes and nitroarenes obtained using modern quantum chemical methods are described systematically. The attention is focused on the discussion of multistage decomposition of nitro compounds to elementary experimentally observed products. Characteristic features of competition of different mechanisms and the effect of molecular structure on the change in the Arrhenius parameters of the primary reaction step are considered.

A novel quantum group signature scheme without using entangled states

Science.gov (United States)

Xu, Guang-Bao; Zhang, Ke-Jia

2015-07-01

In this paper, we propose a novel quantum group signature scheme. It can make the signer sign a message on behalf of the group without the help of group manager (the arbitrator), which is different from the previous schemes. In addition, a signature can be verified again when its signer disavows she has ever generated it. We analyze the validity and the security of the proposed signature scheme. Moreover, we discuss the advantages and the disadvantages of the new scheme and the existing ones. The results show that our scheme satisfies all the characteristics of a group signature and has more advantages than the previous ones. Like its classic counterpart, our scheme can be used in many application scenarios, such as e-government and e-business.

Quantum-chemical calculations and electron diffraction study of the equilibrium molecular structure of vitamin K3

Science.gov (United States)

Khaikin, L. S.; Tikhonov, D. S.; Grikina, O. E.; Rykov, A. N.; Stepanov, N. F.

2014-05-01

The equilibrium molecular structure of 2-methyl-1,4-naphthoquinone (vitamin K3) having C s symmetry is experimentally characterized for the first time by means of gas-phase electron diffraction using quantum-chemical calculations and data on the vibrational spectra of related compounds.

The use of quantum chemically derived descriptors for QSAR modelling of reductive dehalogenation of aromatic compounds

NARCIS (Netherlands)

Rorije E; Richter J; Peijnenburg WJGM; ECO; IHE Delft

1994-01-01

In this study, quantum-chemically derived parameters are developed for a limited number of halogenated aromatic compounds to model the anaerobic reductive dehalogenation reaction rate constants of these compounds. It is shown that due to the heterogeneity of the set of compounds used, no single

Chemical potentials and thermodynamic characteristics of ideal Bose- and Fermi-gases in the region of quantum degeneracy

Science.gov (United States)

Sotnikov, A. G.; Sereda, K. V.; Slyusarenko, Yu. V.

2017-01-01

Calculations of chemical potentials for ideal monatomic gases with Bose-Einstein and Fermi-Dirac statistics as functions of temperature, across the temperature region that is typical for the collective quantum degeneracy effect, are presented. Numerical calculations are performed without any additional approximations, and explicit dependences of the chemical potentials on temperature are constructed at a fixed density of gas particles. Approximate polynomial dependences of chemical potentials on temperature are obtained that allow for the results to be used in further studies without re-applying the involved numerical methods. The ease of using the obtained representations is demonstrated on examples of deformation of distribution for a population of energy states at low temperatures, and on the impact of quantum statistics (exchange interaction) on the equations of state for ideal gases and some of the thermodynamic properties thereof. The results of this study essentially unify two opposite limiting cases in an intermediate region that are used to describe the equilibrium states of ideal gases, which are well known from university courses on statistical physics, thus adding value from an educational point of view.

Isometric coactions of compact quantum groups on compact ...

Indian Academy of Sciences (India)

a compact quantum metric space in the framework of Rieffel, where the ... This problem can be formulated and studied in various settings. ... The spaces we are interested in this paper are metric spaces, both classical and quantum. ... He has given a definition for a quantum symmetry of a classical ...... by the construction of I.

Quantum Dot Photovoltaics in the Extreme Quantum Confinement Regime: The Surface-Chemical Origins of Exceptional Air- and Light-Stability

KAUST Repository

Tang, Jiang

2010-02-23

We report colloidal quantum dot (CQDs) photovoltaics having a ∼930 nm bandgap. The devices exhibit AM1.5G power conversion efficiencies in excess of 2%. Remarkably, the devices are stable in air under many tens of hours of solar illumination without the need for encapsulation. We explore herein the origins of this ordersof-magnitude improvement in air stability compared to larger PbS dots. We find that small and large dots form dramatically different oxidation products, with small dots forming lead sulfite primarily and large dots, lead sulfate. The lead sulfite produced on small dots results in shallow electron traps that are compatible with excellent device performance; whereas the sulfates formed on large dots lead to deep traps, midgap recombination, and consequent catastrophic loss of performance. We propose and offer evidence in support of an explanation based on the high rate of oxidation of sulfur-rich surfaces preponderant in highly faceted large-diameter PbS colloidal quantum dots. © 2010 American Chemical Society.

Quantum reference frames and quantum transformations

International Nuclear Information System (INIS)

Toller, M.

1997-01-01

A quantum frame is defined by a material object following the laws of quantum mechanics. The present paper studies the relations between quantum frames, which are described by some generalization of the Poincare' group. The possibility of using a suitable quantum group is examined, but some arguments are given which show that a different mathematical structure is necessary. Some simple examples in lower-dimensional space-times are treated. They indicate the necessity of taking into account some ''internal'' degrees of freedom of the quantum frames, that can be disregarded in a classical treatment

A complete formulation of Baum-Connes' conjecture for the action of discrete quantum groups

International Nuclear Information System (INIS)

Goswami, D.; Kuku, A.O.

2003-01-01

We formulate a version of Baum-Connes' conjecture for a discrete quantum group, building on our earlier work. Given such a quantum group A, we construct a directed family {ε F } of C*-algebras (F varying over some suitable index set), borrowing previous ideas, such that there is a natural action of A on each ε F satisfying the assumptions of [8], which makes it possible to define the 'analytical assembly map', say μ i r,F , i=0,1, from the A- equivariant K-homology groups of ε F to the K-theory groups of the 'reduced' dual A-circumflex r . As a result, we can define the Baum-Connes' maps μ i r : lim→ KK i A (ε F ,C) → K i (A-circumflex r ), and in the classical case, i.e. when A is C 0 (G) for a discrete group, the isomorphism of the above maps for i=0,1 is equivalent to the Baum-Connes' conjecture. (author)

Quantum group structure and local fields in the algebraic approach to 2D gravity

CERN Document Server

Schnittger, Jens

1994-01-01

This review contains a summary of work by J.-L. Gervais and the author on the operator approach to 2d gravity. Special emphasis is placed on the construction of local observables -the Liouville exponentials and the Liouville field itself - and the underlying algebra of chiral vertex operators. The double quantum group structure arising from the presence of two screening charges is discussed and the generalized algebra and field operators are derived. In the last part, we show that our construction gives rise to a natural definition of a quantum tau function, which is a noncommutative version of the classical group-theoretic representation of the Liouville fields by Leznov and Saveliev.

A general theory of quantum relativity

International Nuclear Information System (INIS)

Minic, Djordje; Tze, C.-H.

2004-01-01

The geometric form of standard quantum mechanics is compatible with the two postulates: (1) the laws of physics are invariant under the choice of experimental setup and (2) every quantum observation or event is intrinsically statistical. These postulates remain compatible within a background independent extension of quantum theory with a local intrinsic time implying the relativity of the concept of a quantum event. In this extension the space of quantum events becomes dynamical and only individual quantum events make sense observationally. At the core of such a general theory of quantum relativity is the three-way interplay between the symplectic form, the dynamical metric and non-integrable almost complex structure of the space of quantum events. Such a formulation provides a missing conceptual ingredient in the search for a background independent quantum theory of gravity and matter. The crucial new technical element in our scheme derives from a set of recent mathematical results on certain infinite-dimensional almost Kahler manifolds which replace the complex projective spaces of standard quantum mechanics

Conditional quantum entropy power inequality for d-level quantum systems

Science.gov (United States)

Jeong, Kabgyun; Lee, Soojoon; Jeong, Hyunseok

2018-04-01

We propose an extension of the quantum entropy power inequality for finite dimensional quantum systems, and prove a conditional quantum entropy power inequality by using the majorization relation as well as the concavity of entropic functions also given by Audenaert et al (2016 J. Math. Phys. 57 052202). Here, we make particular use of the fact that a specific local measurement after a partial swap operation (or partial swap quantum channel) acting only on finite dimensional bipartite subsystems does not affect the majorization relation for the conditional output states when a separable ancillary subsystem is involved. We expect our conditional quantum entropy power inequality to be useful, and applicable in bounding and analyzing several capacity problems for quantum channels.

Kinetic-quantum chemical model for catalytic cycles: the Haber-Bosch process and the effect of reagent concentration.

Science.gov (United States)

Kozuch, Sebastian; Shaik, Sason

2008-07-03

A combined kinetic-quantum chemical model is developed with the goal of estimating in a straightforward way the turnover frequency (TOF) of catalytic cycles, based on the state energies obtained by quantum chemical calculations. We describe how the apparent activation energy of the whole cycle, so-called energetic span (delta E), is influenced by the energy levels of two species: the TOF determining transition state (TDTS) and the TOF determining intermediate (TDI). Because these key species need not be adjoining states, we conclude that for catalysis there are no rate-determining steps, only rate determining states. In addition, we add here the influence of reactants concentrations. And, finally, the model is applied to the Haber-Bosch process of ammonia synthesis, for which we show how to calculate which catalyst will be the most effective under specific reagents conditions.

Quantum dot nanoparticle conjugation, characterization, and applications in neuroscience

Science.gov (United States)

Pathak, Smita

Quantum dot are semiconducting nanoparticles that have been used for decades in a variety of applications such as solar cells, LEDs and medical imaging. Their use in the last area, however, has been extremely limited despite their potential as revolutionary new biological labeling tools. Quantum dots are much brighter and more stable than conventional fluorophores, making them optimal for high resolution imaging and long term studies. Prior work in this area involves synthesizing and chemically conjugating quantum dots to molecules of interest in-house. However this method is both time consuming and prone to human error. Additionally, non-specific binding and nanoparticle aggregation currently prevent researchers from utilizing this system to its fullest capacity. Another critical issue that has not been addressed is determining the number of ligands bound to nanoparticles, which is crucial for proper interpretation of results. In this work, methods to label fixed cells using two types of chemically modified quantum dots are studied. Reproducible non-specific artifact labeling is consistently demonstrated if antibody-quantum dot conditions are less than optimal. In order to explain this, antibodies bound to quantum dots were characterized and quantified. While other groups have qualitatively characterized antibody functionalized quantum dots using TEM, AFM, UV spectroscopy and gel electrophoresis, and in some cases have reported calculated estimates of the putative number of total antibodies bound to quantum dots, no quantitative experimental results had been reported prior to this work. The chemical functionalization and characterization of quantum dot nanocrystals achieved in this work elucidates binding mechanisms of ligands to nanoparticles and allows researchers to not only translate our tools to studies in their own areas of interest but also derive quantitative results from these studies. This research brings ease of use and increased reliability to

Physical Chemistry Chemical Kinetics and Reaction Mechanism

CERN Document Server

Trimm, Harold H

2011-01-01

Physical chemistry covers diverse topics, from biochemistry to materials properties to the development of quantum computers. Physical chemistry applies physics and math to problems that interest chemists, biologists, and engineers. Physical chemists use theoretical constructs and mathematical computations to understand chemical properties and describe the behavior of molecular and condensed matter. Their work involves manipulations of data as well as materials. Physical chemistry entails extensive work with sophisticated instrumentation and equipment as well as state-of-the-art computers. This

Functional Carbon Quantum Dots: A Versatile Platform for Chemosensing and Biosensing.

Science.gov (United States)

Feng, Hui; Qian, Zhaosheng

2018-05-01

Carbon quantum dot has emerged as a new promising fluorescent nanomaterial due to its excellent optical properties, outstanding biocompatibility and accessible fabrication methods, and has shown huge application perspective in a variety of areas, especially in chemosensing and biosensing applications. In this personal account, we give a brief overview of carbon quantum dots from its origin and preparation methods, present some advance on fluorescence origin of carbon quantum dots, and focus on development of chemosensors and biosensors based on functional carbon quantum dots. Comprehensive advances on functional carbon quantum dots as a versatile platform for sensing from our group are included and summarized as well as some typical examples from the other groups. The biosensing applications of functional carbon quantum dots are highlighted from selective assays of enzyme activity to fluorescent identification of cancer cells and bacteria. © 2018 The Chemical Society of Japan & Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Influence of wet chemical cleaning on quantum efficiency of GaN photocathode

International Nuclear Information System (INIS)

Wang Xiao-Hui; Gao Pin; Wang Hong-Gang; Li Biao; Chang Ben-Kang

2013-01-01

GaN samples 1–3 are cleaned by a 2:2:1 solution of sulfuric acid (98%) to hydrogen peroxide (30%) to de-ionized water; hydrochloric acid (37%); or a 4:1 solution of sulfuric acid (98%) to hydrogen peroxide (30%). The samples are activated by Cs/O after the same annealing process. X-ray photoelectron spectroscopy after the different ways of wet chemical cleaning shows: sample 1 has the largest proportion of Ga, N, and O among the three samples, while its C content is the lowest. After activation the quantum efficiency curves show sample 1 has the best photocathode performance. We think the wet chemical cleaning method is a process which will mainly remove C contamination. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

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

Directory of Open Access Journals (Sweden)

So-Yeong Joo

2018-01-01

Full Text Available 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%.

Quantum mechanical model for the anticarcinogenic effect of extremely-low-frequency electromagnetic fields on early chemical hepatocarcinogenesis

Science.gov (United States)

Godina-Nava, Juan José; Torres-Vega, Gabino; López-Riquelme, Germán Octavio; López-Sandoval, Eduardo; Samana, Arturo Rodolfo; García Velasco, Fermín; Hernández-Aguilar, Claudia; Domínguez-Pacheco, Arturo

2017-02-01

Using the conventional Haberkorn approach, it is evaluated the recombination of the radical pair (RP) singlet spin state to study theoretically the cytoprotective effect of an extremely-low-frequency electromagnetic field (ELF-EMF) on early stages of hepatic cancer chemically induced in rats. The proposal is that ELF-EMF modulates the interconversion rate of singlet and triplet spin states of the RP populations modifying the products from the metabolization of carcinogens. Previously, we found that the daily treatment with ELF-EMF 120 Hz inhibited the number and area of preneoplastic lesions in chemical carcinogenesis. The singlet spin population is evaluated diagonalizing the spin density matrix through the Lanczos method in a radical pair mechanism (RPM). Using four values of the interchange energy, we have studied the variations over the singlet population. The low magnetic field effect as a test of the influence over the enzymatic chemical reaction is evaluated calculating the quantum yield. Through a bootstrap technique the range is found for the singlet decay rate for the process. Applying the quantum measurements concept, we addressed the impact toward hepatic cells. The result contributes to improving our understanding of the chemical carcinogenesis process affected by charged particles that damage the DNA.

Discrete quantum geometries and their effective dimension

International Nuclear Information System (INIS)

Thuerigen, Johannes

2015-01-01

In several approaches towards a quantum theory of gravity, such as group field theory and loop quantum gravity, quantum states and histories of the geometric degrees of freedom turn out to be based on discrete spacetime. The most pressing issue is then how the smooth geometries of general relativity, expressed in terms of suitable geometric observables, arise from such discrete quantum geometries in some semiclassical and continuum limit. In this thesis I tackle the question of suitable observables focusing on the effective dimension of discrete quantum geometries. For this purpose I give a purely combinatorial description of the discrete structures which these geometries have support on. As a side topic, this allows to present an extension of group field theory to cover the combinatorially larger kinematical state space of loop quantum gravity. Moreover, I introduce a discrete calculus for fields on such fundamentally discrete geometries with a particular focus on the Laplacian. This permits to define the effective-dimension observables for quantum geometries. Analysing various classes of quantum geometries, I find as a general result that the spectral dimension is more sensitive to the underlying combinatorial structure than to the details of the additional geometric data thereon. Semiclassical states in loop quantum gravity approximate the classical geometries they are peaking on rather well and there are no indications for stronger quantum effects. On the other hand, in the context of a more general model of states which are superposition over a large number of complexes, based on analytic solutions, there is a flow of the spectral dimension from the topological dimension d on low energy scales to a real number between 0 and d on high energy scales. In the particular case of 1 these results allow to understand the quantum geometry as effectively fractal.

Chemical Safety Vulnerability Working Group report. Volume 2

International Nuclear Information System (INIS)

1994-09-01

The Chemical Safety Vulnerability (CSV) Working Group was established to identify adverse conditions involving hazardous chemicals at DOE facilities that might result in fires or explosions, release of hazardous chemicals to the environment, or exposure of workers or the public to chemicals. A CSV Review was conducted in 148 facilities at 29 sites. Eight generic vulnerabilities were documented related to: abandoned chemicals and chemical residuals; past chemical spills and ground releases; characterization of legacy chemicals and wastes; disposition of legacy chemicals; storage facilities and conditions; condition of facilities and support systems; unanalyzed and unaddressed hazards; and inventory control and tracking. Weaknesses in five programmatic areas were also identified related to: management commitment and planning; chemical safety management programs; aging facilities that continue to operate; nonoperating facilities awaiting deactivation; and resource allocations. Volume 2 consists of seven appendices containing the following: Tasking memorandums; Project plan for the CSV Review; Field verification guide for the CSV Review; Field verification report, Lawrence Livermore National Lab.; Field verification report, Oak Ridge Reservation; Field verification report, Savannah River Site; and the Field verification report, Hanford Site

Chemical Safety Vulnerability Working Group report. Volume 2

Energy Technology Data Exchange (ETDEWEB)

1994-09-01

The Chemical Safety Vulnerability (CSV) Working Group was established to identify adverse conditions involving hazardous chemicals at DOE facilities that might result in fires or explosions, release of hazardous chemicals to the environment, or exposure of workers or the public to chemicals. A CSV Review was conducted in 148 facilities at 29 sites. Eight generic vulnerabilities were documented related to: abandoned chemicals and chemical residuals; past chemical spills and ground releases; characterization of legacy chemicals and wastes; disposition of legacy chemicals; storage facilities and conditions; condition of facilities and support systems; unanalyzed and unaddressed hazards; and inventory control and tracking. Weaknesses in five programmatic areas were also identified related to: management commitment and planning; chemical safety management programs; aging facilities that continue to operate; nonoperating facilities awaiting deactivation; and resource allocations. Volume 2 consists of seven appendices containing the following: Tasking memorandums; Project plan for the CSV Review; Field verification guide for the CSV Review; Field verification report, Lawrence Livermore National Lab.; Field verification report, Oak Ridge Reservation; Field verification report, Savannah River Site; and the Field verification report, Hanford Site.

Quantum chemical modeling of zeolite-catalyzed methylation reactions: toward chemical accuracy for barriers.

Science.gov (United States)

Svelle, Stian; Tuma, Christian; Rozanska, Xavier; Kerber, Torsten; Sauer, Joachim

2009-01-21

The methylation of ethene, propene, and t-2-butene by methanol over the acidic microporous H-ZSM-5 catalyst has been investigated by a range of computational methods. Density functional theory (DFT) with periodic boundary conditions (PBE functional) fails to describe the experimentally determined decrease of apparent energy barriers with the alkene size due to inadequate description of dispersion forces. Adding a damped dispersion term expressed as a parametrized sum over atom pair C(6) contributions leads to uniformly underestimated barriers due to self-interaction errors. A hybrid MP2:DFT scheme is presented that combines MP2 energy calculations on a series of cluster models of increasing size with periodic DFT calculations, which allows extrapolation to the periodic MP2 limit. Additionally, errors caused by the use of finite basis sets, contributions of higher order correlation effects, zero-point vibrational energy, and thermal contributions to the enthalpy were evaluated and added to the "periodic" MP2 estimate. This multistep approach leads to enthalpy barriers at 623 K of 104, 77, and 48 kJ/mol for ethene, propene, and t-2-butene, respectively, which deviate from the experimentally measured values by 0, +13, and +8 kJ/mol. Hence, enthalpy barriers can be calculated with near chemical accuracy, which constitutes significant progress in the quantum chemical modeling of reactions in heterogeneous catalysis in general and microporous zeolites in particular.

Quantum Chemical Modeling of Enzymatic Reactions: The Case of Decarboxylation.

Science.gov (United States)

Liao, Rong-Zhen; Yu, Jian-Guo; Himo, Fahmi

2011-05-10

We present a systematic study of the decarboxylation step of the enzyme aspartate decarboxylase with the purpose of assessing the quantum chemical cluster approach for modeling this important class of decarboxylase enzymes. Active site models ranging in size from 27 to 220 atoms are designed, and the barrier and reaction energy of this step are evaluated. To model the enzyme surrounding, homogeneous polarizable medium techniques are used with several dielectric constants. The main conclusion is that when the active site model reaches a certain size, the solvation effects from the surroundings saturate. Similar results have previously been obtained from systematic studies of other classes of enzymes, suggesting that they are of a quite general nature.

Molecular Structure of Phenytoin: NMR, UV-Vis and Quantum Chemical Calculations

Directory of Open Access Journals (Sweden)

Raluca Luchian

2015-12-01

Full Text Available Due to the presence of the carbonyl and imide groups in the structure of 5,5-diphenylhydantoin (DPH, the possibility for this compound to be involved in hydrogen bonding intermolecular interactions is obvious. Even though such interactions are presumably responsible for the mechanism of action of this drug, however, to the best of our knowledge, the self-hydrogen bonding interactions between the DPH monomers have not been addressed till now. Furthermore, studies reporting on the spectroscopic characteristics of this molecule are scarcely reported in the literature. Here we report on the possible dimers of DPH, investigated by quantum chemical calculations at B3LYP/6-31+G(2d,2p level of theory. Twelve unique DPH dimers were structurally optimized in gas-phase, as well as in ethanol and DMSO and then were used to compute the population-averaged UV-Vis and NMR spectra using Boltzmann statistics. UV-Vis and NMR techniques were employed to assess experimentally the spectroscopical response of this compound. DFT calculations are also used to investigate the structural transformations between the solid and liquid phase, as well as for describing the electronic transitions and for the assignment of NMR spectra of DPH.

Incorporation of Mn2+ into CdSe quantum dots by chemical bath co-deposition method for photovoltaic enhancement of quantum dot-sensitized solar cells.

Science.gov (United States)

Zhang, Chenguang; Liu, Shaowen; Liu, Xingwei; Deng, Fei; Xiong, Yan; Tsai, Fang-Chang

2018-03-01

A photoelectric conversion efficiency (PCE) of 4.9% was obtained under 100 mW cm -2 illumination by quantum-dot-sensitized solar cells (QDSSCs) using a CdS/Mn : CdSe sensitizer. CdS quantum dots (QDs) were deposited on a TiO 2 mesoporous oxide film by successive ionic layer absorption and reaction. Mn 2+ doping into CdSe QDs is an innovative and simple method-chemical bath co-deposition, that is, mixing the Mn ion source with CdSe precursor solution for Mn : CdSe QD deposition. Compared with the CdS/CdSe sensitizer without Mn 2+ incorporation, the PCE was increased from 3.4% to 4.9%. The effects of Mn 2+ doping on the chemical, physical and photovoltaic properties of the QDSSCs were investigated by energy dispersive spectrometry, absorption spectroscopy, photocurrent density-voltage characteristics and electrochemical impedance spectroscopy. Mn-doped CdSe QDs in QDSSCs can obtain superior light absorption, faster electron transport and slower charge recombination than CdSe QDs.

In situ synthesis, electrochemical and quantum chemical analysis of an amino acid-derived ionic liquid inhibitor for corrosion protection of mild steel in 1M HCl solution

International Nuclear Information System (INIS)

Kowsari, E.; Arman, S.Y.; Shahini, M.H.; Zandi, H.; Ehsani, A.; Naderi, R.; PourghasemiHanza, A.; Mehdipour, M.

2016-01-01

Highlights: • Electrochemical analysis of effectiveness of an amino acid-derived ionic liquid inhibitor. • Quantum chemical analysis of effectiveness of an amino acid-derived ionic liquid inhibitor. • Finding correlation between electrochemical analysis and quantum chemical analysis. - Abstract: In this study, an amino acid-derived ionic liquid inhibitor, namely tetra-n-butyl ammonium methioninate, was synthesized and the role this inhibitor for corrosion protection of mild steel exposed to 1.0 M HCl was investigated using electrochemical, quantum and surface analysis. By taking advantage of potentiodynamic polarization, the inhibitory action of tetra-n-butyl ammonium methioninate was found to be mainly mixed-type with dominant anodic inhibition. The effectiveness of the inhibitor was also indicated using electrochemical impedance spectroscopy (EIS). Moreover, to provide further insight into the mechanism of inhibition, electrochemical noise (EN) and quantum chemical calculations of the inhibitor were performed.

The quantum double in integrable quantum field theory

International Nuclear Information System (INIS)

Bernard, D.; LeClair, A.

1993-01-01

Various aspects of recent works on affine quantum group symmetry of integrable 2D quantum field theory are reviewed and further clarified. A geometrical meaning is given to the quantum double, and other properties of quantum groups. The S-matrix is identified with the universal R-matrix. Multiplicative presentations of the yangian double are analyzed. (orig.)

Quantum group structure and local fields in the algebraic approach to 2D gravity

Science.gov (United States)

Schnittger, J.

1995-07-01

This review contains a summary of the work by J.-L. Gervais and the author on the operator approach to 2d gravity. Special emphasis is placed on the construction of local observables — the Liouville exponentials and the Liouville field itself — and the underlying algebra of chiral vertex operators. The double quantum group structure arising from the presence of two screening charges is discussed and the generalized algebra and field operators are derived. In the last part, we show that our construction gives rise to a natural definition of a quantum tau function, which is a noncommutative version of the classical group-theoretic representation of the Liouville fields by Leznov and Saveliev.

Quantum phase transition by employing trace distance along with the density matrix renormalization group

International Nuclear Information System (INIS)

Luo, Da-Wei; Xu, Jing-Bo

2015-01-01

We use an alternative method to investigate the quantum criticality at zero and finite temperature using trace distance along with the density matrix renormalization group. It is shown that the average correlation measured by the trace distance between the system block and environment block in a DMRG sweep is able to detect the critical points of quantum phase transitions at finite temperature. As illustrative examples, we study spin-1 XXZ chains with uniaxial single-ion-type anisotropy and the Heisenberg spin chain with staggered coupling and external magnetic field. It is found that the trace distance shows discontinuity at the critical points of quantum phase transition and can be used as an indicator of QPTs

Quantum Codes From Negacyclic Codes over Group Ring ( Fq + υFq) G

International Nuclear Information System (INIS)

Koroglu, Mehmet E.; Siap, Irfan

2016-01-01

In this paper, we determine self dual and self orthogonal codes arising from negacyclic codes over the group ring ( F q + υF q ) G . By taking a suitable Gray image of these codes we obtain many good parameter quantum error-correcting codes over F q . (paper)

Quantumness of bipartite states in terms of conditional entropies

International Nuclear Information System (INIS)

Li, Nan; Luo, Shunlong; Zhang, Zhengmin

2007-01-01

Quantum discord, as defined by Olliver and Zurek (2002 Phys. Rev. Lett. 88 017901) as the difference of two natural quantum extensions of the classical mutual information, plays an interesting role in characterizing quantumness of correlations. Inspired by this idea, we will study quantumness of bipartite states arising from different quantum analogs of the classical conditional entropy. Our approach is intrinsic, in contrast to the Olliver-Zurek method that involves extrinsic local measurements. For this purpose, we introduce two alternative variants of quantum conditional entropies via conditional density operators, which in turn are intuitive quantum extensions of equivalent classical expressions for the conditional probability. The significance of these quantum conditional entropies in characterizing quantumness of bipartite states is illustrated through several examples

Quantum Junction Solar Cells

KAUST Repository

Tang, Jiang

2012-09-12

Colloidal quantum dot solids combine convenient solution-processing with quantum size effect tuning, offering avenues to high-efficiency multijunction cells based on a single materials synthesis and processing platform. The highest-performing colloidal quantum dot rectifying devices reported to date have relied on a junction between a quantum-tuned absorber and a bulk material (e.g., TiO 2); however, quantum tuning of the absorber then requires complete redesign of the bulk acceptor, compromising the benefits of facile quantum tuning. Here we report rectifying junctions constructed entirely using inherently band-aligned quantum-tuned materials. Realizing these quantum junction diodes relied upon the creation of an n-type quantum dot solid having a clean bandgap. We combine stable, chemically compatible, high-performance n-type and p-type materials to create the first quantum junction solar cells. We present a family of photovoltaic devices having widely tuned bandgaps of 0.6-1.6 eV that excel where conventional quantum-to-bulk devices fail to perform. Devices having optimal single-junction bandgaps exhibit certified AM1.5 solar power conversion efficiencies of 5.4%. Control over doping in quantum solids, and the successful integration of these materials to form stable quantum junctions, offers a powerful new degree of freedom to colloidal quantum dot optoelectronics. © 2012 American Chemical Society.

Quantum Chemical Prediction of Equilibrium Acidities of Ureas, Deltamides, Squaramides, and Croconamides.

Science.gov (United States)

Ho, Junming; Zwicker, Vincent E; Yuen, Karen K Y; Jolliffe, Katrina A

2017-10-06

Robust quantum chemical methods are employed to predict the pK a 's of several families of dual hydrogen-bonding organocatalysts/anion receptors, including deltamides and croconamides as well as their thio derivatives. The average accuracy of these predictions is ∼1 pK a unit and allows for a comparison of the acidity between classes of receptors and for quantitative studies of substituent effects. These computational insights further explain the relationship between pK a and chloride anion affinity of these receptors that will be important for designing future anion receptors and organocatalysts.

Some Phthalocyanine and Naphthalocyanine Derivatives as Corrosion Inhibitors for Aluminium in Acidic Medium: Experimental, Quantum Chemical Calculations, QSAR Studies and Synergistic Effect of Iodide Ions

Directory of Open Access Journals (Sweden)

Masego Dibetsoe

2015-08-01

Full Text Available The effects of seven macrocyclic compounds comprising four phthalocyanines (Pcs namely 1,4,8,11,15,18,22,25-octabutoxy-29H,31H-phthalocyanine (Pc1, 2,3,9,10,16,17,23,24-octakis(octyloxy-29H,31H-phthalocyanine (Pc2, 2,9,16,23-tetra-tert-butyl-29H,31H-phthalocyanine (Pc3 and 29H,31H-phthalocyanine (Pc4, and three naphthalocyanines namely 5,9,14,18,23,27,32,36-octabutoxy-2,3-naphthalocyanine (nPc1, 2,11,20,29-tetra-tert-butyl-2,3-naphthalocyanine (nPc2 and 2,3-naphthalocyanine (nP3 were investigated on the corrosion of aluminium (Al in 1 M HCl using a gravimetric method, potentiodynamic polarization technique, quantum chemical calculations and quantitative structure activity relationship (QSAR. Synergistic effects of KI on the corrosion inhibition properties of the compounds were also investigated. All the studied compounds showed appreciable inhibition efficiencies, which decrease with increasing temperature from 30 °C to 70 °C. At each concentration of the inhibitor, addition of 0.1% KI increased the inhibition efficiency compared to the absence of KI indicating the occurrence of synergistic interactions between the studied molecules and I− ions. From the potentiodynamic polarization studies, the studied Pcs and nPcs are mixed type corrosion inhibitors both without and with addition of KI. The adsorption of the studied molecules on Al surface obeys the Langmuir adsorption isotherm, while the thermodynamic and kinetic parameters revealed that the adsorption of the studied compounds on Al surface is spontaneous and involves competitive physisorption and chemisorption mechanisms. The experimental results revealed the aggregated interactions between the inhibitor molecules and the results further indicated that the peripheral groups on the compounds affect these interactions. The calculated quantum chemical parameters and the QSAR results revealed the possibility of strong interactions between the studied inhibitors and metal surface. QSAR

On the structure of Selmer groups of $p$-ordinary modular forms over $\\mathbf{Z}_p$-extensions

OpenAIRE

Kidwell, Keenan

2016-01-01

We prove analogues of the major algebraic results of Greenberg-Vatsal for Selmer groups of $p$-ordinary newforms over $\\mathbf{Z}_p$-extensions which may be neither cyclotomic nor anticyclotomic, under a number of technical hypotheses, including a cotorsion assumption on the Selmer groups. The main complication which arises in our work is the possible presence of finite primes which can split completely in the $\\mathbf{Z}_p$-extension being considered, resulting in the local cohomology groups...

The quantum group, Harper equation and structure of Bloch eigenstates on a honeycomb lattice

International Nuclear Information System (INIS)

Eliashvili, M; Tsitsishvili, G; Japaridze, G I

2012-01-01

The tight-binding model of quantum particles on a honeycomb lattice is investigated in the presence of a homogeneous magnetic field. Provided the magnetic flux per unit hexagon is a rational of the elementary flux, the one-particle Hamiltonian is expressed in terms of the generators of the quantum group U q (sl 2 ). Employing the functional representation of the quantum group U q (sl 2 ), the Harper equation is rewritten as a system of two coupled functional equations in the complex plane. For the special values of quasi-momentum, the entangled system admits solutions in terms of polynomials. The system is shown to exhibit a certain symmetry allowing us to resolve the entanglement, and a basic single equation determining the eigenvalues and eigenstates (polynomials) is obtained. Equations specifying the locations of the roots of polynomials in the complex plane are found. Employing numerical analysis, the roots of polynomials corresponding to different eigenstates are solved and diagrams exhibiting the ordered structure of one-particle eigenstates are depicted. (paper)

A quantum-chemical study of oxygen-vacancy defects in PbTiO3 crystals

International Nuclear Information System (INIS)

Stashans, Arvids; Serrano, Sheyla; Medina, Paul

2006-01-01

Investigation of an oxygen vacancy and F center in the cubic and tetragonal lattices of PbTiO 3 crystals is done by means of quantum-chemical simulations. Displacements of defect-surrounding atoms, electronic and optical properties, lattice relaxation energies and some new effects due to the defects presence are reported and analyzed. A comparison with similar studies is made and conclusions are drawn on the basis of the obtained results

Irreducible quantum group modules with finite dimensional weight spaces

DEFF Research Database (Denmark)

Pedersen, Dennis Hasselstrøm

a finitely generated U q -module which has finite dimensional weight spaces and is a sum of those. Our approach follows the procedures used by S. Fernando and O. Mathieu to solve the corresponding problem for semisimple complex Lie algebra modules. To achieve this we have to overcome a number of obstacles...... not present in the classical case. In the process we also construct twisting functors rigerously for quantum group modules, study twisted Verma modules and show that these admit a Jantzen filtration with corresponding Jantzen sum formula....

Benchmarking quantum mechanical calculations with experimental NMR chemical shifts of 2-HADNT

Science.gov (United States)

Liu, Yuemin; Junk, Thomas; Liu, Yucheng; Tzeng, Nianfeng; Perkins, Richard

2015-04-01

In this study, both GIAO-DFT and GIAO-MP2 calculations of nuclear magnetic resonance (NMR) spectra were benchmarked with experimental chemical shifts. The experimental chemical shifts were determined experimentally for carbon-13 (C-13) of seven carbon atoms for the TNT degradation product 2-hydroxylamino-4,6-dinitrotoluene (2-HADNT). Quantum mechanics GIAO calculations were implemented using Becke-3-Lee-Yang-Parr (B3LYP) and other six hybrid DFT methods (Becke-1-Lee-Yang-Parr (B1LYP), Becke-half-and-half-Lee-Yang-Parr (BH and HLYP), Cohen-Handy-3-Lee-Yang-Parr (O3LYP), Coulomb-attenuating-B3LYP (CAM-B3LYP), modified-Perdew-Wang-91-Lee-Yang-Parr (mPW1LYP), and Xu-3-Lee-Yang-Parr (X3LYP)) which use the same correlation functional LYP. Calculation results showed that the GIAO-MP2 method gives the most accurate chemical shift values, and O3LYP method provides the best prediction of chemical shifts among the B3LYP and other five DFT methods. Three types of atomic partial charges, Mulliken (MK), electrostatic potential (ESP), and natural bond orbital (NBO), were also calculated using MP2/aug-cc-pVDZ method. A reasonable correlation was discovered between NBO partial charges and experimental chemical shifts of carbon-13 (C-13).

Thermal transformation of bioactive caffeic acid on fumed silica seen by UV-Vis spectroscopy, thermogravimetric analysis, temperature programmed desorption mass spectrometry and quantum chemical methods.

Science.gov (United States)

Kulik, Tetiana V; Lipkovska, Natalia O; Barvinchenko, Valentyna M; Palyanytsya, Borys B; Kazakova, Olga A; Dudik, Olesia O; Menyhárd, Alfréd; László, Krisztina

2016-05-15

Thermochemical studies of hydroxycinnamic acid derivatives and their surface complexes are important for the pharmaceutical industry, medicine and for the development of technologies of heterogeneous biomass pyrolysis. In this study, structural and thermal transformations of caffeic acid complexes on silica surfaces were studied by UV-Vis spectroscopy, thermogravimetric analysis, temperature programmed desorption mass spectrometry (TPD MS) and quantum chemical methods. Two types of caffeic acid surface complexes are found to form through phenolic or carboxyl groups. The kinetic parameters of the chemical reactions of caffeic acid on silica surface are calculated. The mechanisms of thermal transformations of the caffeic chemisorbed surface complexes are proposed. Thermal decomposition of caffeic acid complex chemisorbed through grafted ester group proceeds via three parallel reactions, producing ketene, vinyl and acetylene derivatives of 1,2-dihydroxybenzene. Immobilization of phenolic acids on the silica surface improves greatly their thermal stability. Copyright © 2016 Elsevier Inc. All rights reserved.

Decoherence in quantum mechanics and quantum cosmology

Science.gov (United States)

Hartle, James B.

1992-01-01

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

Manin's quantum spaces and standard quantum mechanics

International Nuclear Information System (INIS)

Floratos, E.G.

1990-01-01

Manin's non-commutative coordinate algebra of quantum groups is shown to be identical, for unitary coordinates, with the conventional operator algebras of quantum mechanics. The deformation parameter q is a pure phase for unitary coordinates. When q is a root of unity. Manin's algebra becomes the matrix algebra of quantum mechanics for a discretized and finite phase space. Implications for quantum groups and the associated non-commutative differential calculus of Wess and Zumino are discussed. (orig.)

Quantum chemical simulation of hydrogen like states in silicon and diamond

International Nuclear Information System (INIS)

Gel'fand, R.B.; Gordeev, V.A.; Gorelkinskij, Yu.V.

1989-01-01

The quantum-chemical methods of the complete neglect of differential overlap (CNDO) and intermediate neglect of differential overlap (INDO) are used to calculate the electronic structure of atomic hydrogen (muonium) located at different interstital sites of the silicon and diamond crystal lattices. The electronic g- and hyperfine interaction tensors of the impure atom are determined.The results obtained are compared with the experimental data on the 'normal' (Mu') and 'anomalous' (Mu * ) muonium centers as well as on the hydrogen-bearing Si-AA9 EPR center which is a hydrogen-bearing analogue of (Mu * ). The most likely localization sites for hydrogen (muonium) atoms in silicon and diamond crystals are established. 22 refs

Group Theoretical Approach for Controlled Quantum Mechanical Systems

National Research Council Canada - National Science Library

Tarn, Tzyh-Jong

2007-01-01

The aim of this research is the study of controllability of quantum mechanical systems and feedback control of de-coherence in order to gain an insight on the structure of control of quantum systems...

Extension of the analytic nodal method to four energy groups

International Nuclear Information System (INIS)

Parsons, D.K.; Nigg, D.W.

1985-01-01

The Analytic Nodal Method is one of several recently-developed coarse mesh numerical methods for efficiently and accurately solving the multidimensional static and transient neutron diffusion equations. This summary describes a mathematically rigorous extension of the Analytic Nodal Method to the frequently more physically realistic four-group case. A few general theoretical considerations are discussed, followed by some calculated results for a typical steady-state two-dimensional PWR quarter core application. 8 refs

Surveying the quantum group symmetries of integrable open spin chains

Science.gov (United States)

Nepomechie, Rafael I.; Retore, Ana L.

2018-05-01

Using anisotropic R-matrices associated with affine Lie algebras g ˆ (specifically, A2n(2), A2n-1 (2) , Bn(1), Cn(1), Dn(1)) and suitable corresponding K-matrices, we construct families of integrable open quantum spin chains of finite length, whose transfer matrices are invariant under the quantum group corresponding to removing one node from the Dynkin diagram of g ˆ . We show that these transfer matrices also have a duality symmetry (for the cases Cn(1) and Dn(1)) and additional Z2 symmetries that map complex representations to their conjugates (for the cases A2n-1 (2) , Bn(1) and Dn(1)). A key simplification is achieved by working in a certain "unitary" gauge, in which only the unbroken symmetry generators appear. The proofs of these symmetries rely on some new properties of the R-matrices. We use these symmetries to explain the degeneracies of the transfer matrices.

Progress in post-quantum mechanics

Science.gov (United States)

Sarfatti, Jack

2017-05-01

Newton's mechanics in the 17th century increased the lethality of artillery. Thermodynamics in the 19th led to the steam-powered industrial revolution. Maxwell's unification of electricity, magnetism and light gave us electrical power, the telegraph, radio and television. The discovery of quantum mechanics in the 20th century by Planck, Bohr, Einstein, Schrodinger, Heisenberg led to the creation of the atomic and hydrogen bombs as well as computer chips, the world-wide-web and Silicon Valley's multibillion dollar corporations. The lesson is that breakthroughs in fundamental physics, both theoretical and experimental, have always led to profound technological wealth-creating industries and will continue to do so. There is now a new revolution brewing in quantum mechanics that can be divided into three periods. The first quantum revolution was from 1900 to about 1975. The second quantum information/computer revolution was from about 1975 to 2015. (The early part of this story is told by Kaiser in his book, How the Hippies Saved Physics, how a small group of Berkeley/San Francisco physicists triggered that second revolution.) The third quantum revolution is how an extension of quantum mechanics may lead to the understanding of consciousness as a natural physical phenomenon that can emerge in many material substrates, not only in our carbon-based biochemistry. In particular, this new post-quantum mechanics may lead to naturally conscious artificial intelligence in nano-electronic machines, as well as perhaps extending human life spans to hundreds of years and more.

Structural and optical characteristics of InN/GaN multiple quantum wells grown by metalorganic chemical vapor deposition

International Nuclear Information System (INIS)

Kim, Je Won; Lee, Kyu Han; Hong, Sangsu

2007-01-01

The structural and electrical properties of InN/GaN multiple quantum wells, which were grown by metalorganic chemical vapor deposition, were characterized by transmission electron microscopy (TEM) and electroluminescence measurements. From the TEM micrographs, it was shown that the well layer was grown like a quantum dot. The well layer is expected to be the nano-size structures in the InN multiple quantum well layers. The multi-photon confocal laser scanning microscopy was used to investigate the optical properties of the light emitting diode (LED) structures with InN active layers. It was found that the two-photon excitation was possible in InN system. The pit density was measured by using the far-field optical technique. In the varied current conditions, the blue LED with the InN multiple quantum well structures did not have the wavelength shift. With this result, we can expect that the white LEDs with the InN multiple quantum well structures do not show the color temperature changes with the variations of applied currents

Degradation of di(2-ethyl hexyl) phthalate by Fusarium culmorum: Kinetics, enzymatic activities and biodegradation pathway based on quantum chemical modelingpathway based on quantum chemical modeling

International Nuclear Information System (INIS)

Ahuactzin-Pérez, Miriam; Tlecuitl-Beristain, Saúl; García-Dávila, Jorge; González-Pérez, Manuel; Gutiérrez-Ruíz, María Concepción; Sánchez, Carmen

2016-01-01

Di(2-ethylhexyl) phthalate (DEHP) is a plasticizer widely used in the manufacture of plastics, and it is an environmental contaminant. The specific growth rate (μ), maximum biomass (X_m_a_x), biodegradation constant of DEHP (k), half-life (t_1_/_2) of DEHP biodegradation and removal efficiency of DEHP, esterase and laccase specific activities, and enzymatic yield parameters were evaluated for Fusarium culmorum grown on media containing glucose and different concentrations of DEHP (0, 500 and 1000 mg/L). The greatest μ and the largest X_m_a_x occurred in media supplemented with 1000 mg of DEHP/L. F. culmorum degraded 95% of the highest amount of DEHP tested (1000 mg/L) within 60 h of growth. The k and t_1_/_2 were 0.024 h"−"1 and 28 h, respectively, for both DEHP concentrations. The removal efficiency of DEHP was 99.8% and 99.9% for 1000 and 500 mg/L, respectively. Much higher specific esterase activity than specific laccase activity was observed in all media tested. The compounds of biodegradation of DEHP were identified by GC–MS. A DEHP biodegradation pathway by F. culmorum was proposed on the basis of the intermolecular flow of electrons of the identified intermediate compounds using quantum chemical modeling. DEHP was fully metabolized by F. culmorum with butanediol as the final product. This fungus offers great potential in bioremediation of environments polluted with DEHP. - Highlights: • F. culmorum degraded 95% of DEHP (1000 mg/L) within 60 h. • Removal efficiency of DEHP was 99.8% and 99.9% for 1000 and 500 mg/L, respectively. • DEHP was fully metabolized by F. culmorum, with butanediol as the final product. • A DEHP biodegradation pathway was proposed using on quantum chemical modeling.

Degradation of di(2-ethyl hexyl) phthalate by Fusarium culmorum: Kinetics, enzymatic activities and biodegradation pathway based on quantum chemical modelingpathway based on quantum chemical modeling

Energy Technology Data Exchange (ETDEWEB)

Ahuactzin-Pérez, Miriam [Doctorado en Biología Experimental, Universidad Autónoma Metropolitana-Iztapalapa (UAM-I) (Mexico); Facultad de Agrobiología, Universidad Autónoma de Tlaxcala, Ixtacuixtla, Tlaxcala (Mexico); Tlecuitl-Beristain, Saúl; García-Dávila, Jorge [Universidad Politécnica de Tlaxcala, San Pedro Xalcatzinco, Tepeyanco, Tlaxcala CP 90180 (Mexico); González-Pérez, Manuel [Universidad Popular Autónoma del Estado de Puebla, Puebla CP 72410 (Mexico); Gutiérrez-Ruíz, María Concepción [Departamento de Ciencias de la Salud, Universidad Autónoma Metropolitana-Iztapalapa, D.F (Mexico); Sánchez, Carmen, E-mail: sanher6@hotmail.com [Laboratory of Biotechnology, Research Centre for Biological Sciences, Universidad Autónoma de Tlaxcala, Ixtacuixtla, Tlaxcala CP. 90062 (Mexico)

2016-10-01

Di(2-ethylhexyl) phthalate (DEHP) is a plasticizer widely used in the manufacture of plastics, and it is an environmental contaminant. The specific growth rate (μ), maximum biomass (X{sub max}), biodegradation constant of DEHP (k), half-life (t{sub 1/2}) of DEHP biodegradation and removal efficiency of DEHP, esterase and laccase specific activities, and enzymatic yield parameters were evaluated for Fusarium culmorum grown on media containing glucose and different concentrations of DEHP (0, 500 and 1000 mg/L). The greatest μ and the largest X{sub max} occurred in media supplemented with 1000 mg of DEHP/L. F. culmorum degraded 95% of the highest amount of DEHP tested (1000 mg/L) within 60 h of growth. The k and t{sub 1/2} were 0.024 h{sup −1} and 28 h, respectively, for both DEHP concentrations. The removal efficiency of DEHP was 99.8% and 99.9% for 1000 and 500 mg/L, respectively. Much higher specific esterase activity than specific laccase activity was observed in all media tested. The compounds of biodegradation of DEHP were identified by GC–MS. A DEHP biodegradation pathway by F. culmorum was proposed on the basis of the intermolecular flow of electrons of the identified intermediate compounds using quantum chemical modeling. DEHP was fully metabolized by F. culmorum with butanediol as the final product. This fungus offers great potential in bioremediation of environments polluted with DEHP. - Highlights: • F. culmorum degraded 95% of DEHP (1000 mg/L) within 60 h. • Removal efficiency of DEHP was 99.8% and 99.9% for 1000 and 500 mg/L, respectively. • DEHP was fully metabolized by F. culmorum, with butanediol as the final product. • A DEHP biodegradation pathway was proposed using on quantum chemical modeling.

Extension of the quantum-kinetic model to lunar and Mars return physics

Energy Technology Data Exchange (ETDEWEB)

Liechty, D. S. [Aerothermodynamics Branch, NASA Langley Research Center, Hampton, Virginia 23681 (United States); Lewis, M. J. [Department of Aerospace Engineering, University of Maryland, College Park, Maryland 20742 (United States)

2014-02-15

The ability to compute rarefied, ionized hypersonic flows is becoming more important as missions such as Earth reentry, landing high-mass payloads on Mars, and the exploration of the outer planets and their satellites are being considered. A recently introduced molecular-level chemistry model, the quantum-kinetic, or Q-K, model that predicts reaction rates for gases in thermal equilibrium and non-equilibrium using only kinetic theory and fundamental molecular properties, is extended in the current work to include electronic energy level transitions and reactions involving charged particles. Like the Q-K procedures for neutral species chemical reactions, these new models are phenomenological procedures that aim to reproduce the reaction/transition rates but do not necessarily capture the exact physics. These engineering models are necessarily efficient due to the requirement to compute billions of simulated collisions in direct simulation Monte Carlo (DSMC) simulations. The new models are shown to generally agree within the spread of reported transition and reaction rates from the literature for near equilibrium conditions.

The Jordan-Schwinger realization of two-parametric quantum group Slq,s(2)

International Nuclear Information System (INIS)

Jing Sicong.

1991-10-01

In order to construct the Jordan-Schwinger realization for two-parametric quantum group Sl q,s (2), two independent q, s-deformed harmonic oscillators are defined in this paper and the Heisenberg commutation relations of the q, s-deformed oscillator are also derived by Schwinger's contraction procedure. (author). 11 refs

Chemical sensors based on quantum cascade lasers

Science.gov (United States)

Tittel, Frank K.; Kosterev, Anatoliy A.; Rochat, Michel; Beck, Mattias; Faist, Jerome

2002-09-01

There is an increasing need in many chemical sensing applications ranging from industrial process control to environmental science and medical diagnostics for fast, sensitive, and selective gas detection based on laser spectroscopy. The recent availability of novel pulsed and cw quantum cascade distributed feedback (QC-DFB) lasers as mid-infrared spectroscopic sources address this need. A number of spectroscopic techniques have been demonstrated. For example, the authors have employed QC-DFB lasers for the monitoring and quantification of several trace gases and isotopic species in ambient air at ppmv and ppbv levels by means of direct absorption, wavelength modulation, cavity enhanced and cavity ringdown spectroscopy. In this work, pulsed thermoelectrically cooled QC-DFB lasers operating at ~15.6 μm were characterized for spectroscopic gas sensing applications. A new method for wavelength scanning based on the repetition rate modulation was developed. A non-wavelength-selective pyroelectric detector was incorporated in the gas sensor giving an advantage of room-temperature operation and low cost. Absorption lines of CO2 and H2O were observed in ambient air providing information about the concentration of these species.

Extension of Mediema's Macroscopic Atom Model to the Elements of Group 16 (O, S, Se, Te ,Po)

Energy Technology Data Exchange (ETDEWEB)

Neuhausen, J.; Eichler, B

2003-09-01

A consistent set of Miedema-parameters has been developed for the elements of the chalcogen group (Group 16 of the periodic table of the elements: 0, S, Se, Te, Po) from ab-initio quantum-mechanical calculations as weIl as empirical correlations. Using this parameter set thermochemical properties such as enthalpies of formation of solid metal chalcogenides, partial molar enthalpies of solution of chalcogens in liquid and solid metaIs, partial molar enthalpies of evaporation of the chalcogens from liquid metal solution into the monoatomic gaseous state, partial molar enthalpies of adsorption of chalcogenides on metal surfaces at zero coverage and partial molar enthalpies of segregation of the chalcogens in trace amounts within solid metal matrices have been calculated. These properties are compared with available experimental data and discussed with an emphasis on the periodic behaviour of the elements. The model calculations show that a description of the thermochemical properties of the chalcogens using the semi-empirical Miedema approach is possible. The calculated properties can serve as a basis for the prediction of the chemical interactions for metal-chalcogen combinations that have not been studied experimentally so far. (author)

New generation of docking programs: Supercomputer validation of force fields and quantum-chemical methods for docking.

Science.gov (United States)

Sulimov, Alexey V; Kutov, Danil C; Katkova, Ekaterina V; Ilin, Ivan S; Sulimov, Vladimir B

2017-11-01

Discovery of new inhibitors of the protein associated with a given disease is the initial and most important stage of the whole process of the rational development of new pharmaceutical substances. New inhibitors block the active site of the target protein and the disease is cured. Computer-aided molecular modeling can considerably increase effectiveness of new inhibitors development. Reliable predictions of the target protein inhibition by a small molecule, ligand, is defined by the accuracy of docking programs. Such programs position a ligand in the target protein and estimate the protein-ligand binding energy. Positioning accuracy of modern docking programs is satisfactory. However, the accuracy of binding energy calculations is too low to predict good inhibitors. For effective application of docking programs to new inhibitors development the accuracy of binding energy calculations should be higher than 1kcal/mol. Reasons of limited accuracy of modern docking programs are discussed. One of the most important aspects limiting this accuracy is imperfection of protein-ligand energy calculations. Results of supercomputer validation of several force fields and quantum-chemical methods for docking are presented. The validation was performed by quasi-docking as follows. First, the low energy minima spectra of 16 protein-ligand complexes were found by exhaustive minima search in the MMFF94 force field. Second, energies of the lowest 8192 minima are recalculated with CHARMM force field and PM6-D3H4X and PM7 quantum-chemical methods for each complex. The analysis of minima energies reveals the docking positioning accuracies of the PM7 and PM6-D3H4X quantum-chemical methods and the CHARMM force field are close to one another and they are better than the positioning accuracy of the MMFF94 force field. Copyright © 2017 Elsevier Inc. All rights reserved.

TG-FTIR, DSC and quantum chemical studies of the thermal decomposition of quaternary methylammonium halides

International Nuclear Information System (INIS)

Sawicka, Marlena; Storoniak, Piotr; Skurski, Piotr; Blazejowski, Jerzy; Rak, Janusz

2006-01-01

The thermal decomposition of quaternary methylammonium halides was studied using thermogravimetry coupled to FTIR (TG-FTIR) and differential scanning calorimetry (DSC) as well as the DFT, MP2 and G2 quantum chemical methods. There is almost perfect agreement between the experimental IR spectra and those predicted at the B3LYP/6-311G(d,p) level: this has demonstrated for the first time that an equimolar mixture of trimethylamine and a methyl halide is produced as a result of decomposition. The experimental enthalpies of dissociation are 153.4, 171.2, and 186.7 kJ/mol for chloride, bromide and iodide, respectively, values that correlate well with the calculated enthalpies of dissociation based on crystal lattice energies and quantum chemical thermodynamic barriers. The experimental activation barriers estimated from the least-squares fit of the F1 kinetic model (first-order process) to thermogravimetric traces - 283, 244 and 204 kJ/mol for chloride, bromide and iodide, respectively - agree very well with theoretically calculated values. The theoretical approach assumed in this work has been shown capable of predicting the relevant characteristics of the thermal decomposition of solids with experimental accuracy

Quantum-Chemical Insights into the Self-Assembly of Carbon-Based Supramolecular Complexes

Directory of Open Access Journals (Sweden)

Joaquín Calbo

2018-01-01

Full Text Available Understanding how molecular systems self-assemble to form well-organized superstructures governed by noncovalent interactions is essential in the field of supramolecular chemistry. In the nanoscience context, the self-assembly of different carbon-based nanoforms (fullerenes, carbon nanotubes and graphene with, in general, electron-donor molecular systems, has received increasing attention as a means of generating potential candidates for technological applications. In these carbon-based systems, a deep characterization of the supramolecular organization is crucial to establish an intimate relation between supramolecular structure and functionality. Detailed structural information on the self-assembly of these carbon-based nanoforms is however not always accessible from experimental techniques. In this regard, quantum chemistry has demonstrated to be key to gain a deep insight into the supramolecular organization of molecular systems of high interest. In this review, we intend to highlight the fundamental role that quantum-chemical calculations can play to understand the supramolecular self-assembly of carbon-based nanoforms through a limited selection of supramolecular assemblies involving fullerene, fullerene fragments, nanotubes and graphene with several electron-rich π-conjugated systems.

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

DEFF Research Database (Denmark)

Curutchet, Carles; Cupellini, Lorenzo; Kongsted, Jacob

2018-01-01

embedding approaches, respectively, nonelectrostatic dispersion and repulsion interactions are instead commonly described through classical potentials despite their quantum mechanical origin. Here we present an extension of the Tkatchenko-Scheffler semiempirical van der Waals (vdWTS) scheme aimed......Mixed multiscale quantum/molecular mechanics (QM/MM) models are widely used to explore the structure, reactivity, and electronic properties of complex chemical systems. Whereas such models typically include electrostatics and potentially polarization in so-called electrostatic and polarizable...... at describing dispersion and repulsion interactions between quantum and classical regions within a QM/MM polarizable embedding framework. Starting from the vdWTSexpression, we define a dispersion and a repulsion term, both of them density-dependent and consistently based on a Lennard-Jones-like potential. We...

Quantum chemistry simulation on quantum computers: theories and experiments.

Science.gov (United States)

Lu, Dawei; Xu, Boruo; Xu, Nanyang; Li, Zhaokai; Chen, Hongwei; Peng, Xinhua; Xu, Ruixue; Du, Jiangfeng

2012-07-14

It has been claimed that quantum computers can mimic quantum systems efficiently in the polynomial scale. Traditionally, those simulations are carried out numerically on classical computers, which are inevitably confronted with the exponential growth of required resources, with the increasing size of quantum systems. Quantum computers avoid this problem, and thus provide a possible solution for large quantum systems. In this paper, we first discuss the ideas of quantum simulation, the background of quantum simulators, their categories, and the development in both theories and experiments. We then present a brief introduction to quantum chemistry evaluated via classical computers followed by typical procedures of quantum simulation towards quantum chemistry. Reviewed are not only theoretical proposals but also proof-of-principle experimental implementations, via a small quantum computer, which include the evaluation of the static molecular eigenenergy and the simulation of chemical reaction dynamics. Although the experimental development is still behind the theory, we give prospects and suggestions for future experiments. We anticipate that in the near future quantum simulation will become a powerful tool for quantum chemistry over classical computations.

Quantum information and computing

CERN Document Server

Ohya, M; Watanabe, N

2006-01-01

The main purpose of this volume is to emphasize the multidisciplinary aspects of this very active new line of research in which concrete technological and industrial realizations require the combined efforts of experimental and theoretical physicists, mathematicians and engineers. Contents: Coherent Quantum Control of ?-Atoms through the Stochastic Limit (L Accardi et al.); Recent Advances in Quantum White Noise Calculus (L Accardi & A Boukas); Joint Extension of States of Fermion Subsystems (H Araki); Fidelity of Quantum Teleportation Model Using Beam Splittings (K-H Fichtner et al.); Quantum

Fourier transform and the Verlinde formula for the quantum double of a finite group

NARCIS (Netherlands)

Koornwinder, T.H.; Schroers, B.J.; Slingerland, J.K.; Bais, F.A.

1999-01-01

We define a Fourier transform $S$ for the quantum double $D(G)$ of a finite group $G$. Acting on characters of $D(G)$, $S$ and the central ribbon element of $D(G)$ generate a unitary matrix representation of the group $SL(2,Z)$. The characters form a ring over the integers under both the algebra

Reference quantum chemical calculations on RNA base pairs directly involving the 2'-OH group of ribose

Czech Academy of Sciences Publication Activity Database

Šponer, Jiří; Zgarbová, M.; Jurečka, Petr; Riley, K.E.; Šponer, Judit E.; Hobza, Pavel

2009-01-01

Roč. 5, č. 4 (2009), s. 1166-1179 ISSN 1549-9618 R&D Projects: GA AV ČR(CZ) IAA400040802; GA AV ČR(CZ) IAA400550701; GA MŠk(CZ) LC06030; GA MŠk(CZ) LC512 Institutional research plan: CEZ:AV0Z50040507; CEZ:AV0Z50040702; CEZ:AV0Z40550506 Keywords : RNA * ribose * quantum calculations Subject RIV: BO - Biophysics Impact factor: 4.804, year: 2009

Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes.

Science.gov (United States)

Gao, Jiali; Major, Dan T; Fan, Yao; Lin, Yen-Lin; Ma, Shuhua; Wong, Kin-Yiu

2008-01-01

A method for incorporating quantum mechanics into enzyme kinetics modeling is presented. Three aspects are emphasized: 1) combined quantum mechanical and molecular mechanical methods are used to represent the potential energy surface for modeling bond forming and breaking processes, 2) instantaneous normal mode analyses are used to incorporate quantum vibrational free energies to the classical potential of mean force, and 3) multidimensional tunneling methods are used to estimate quantum effects on the reaction coordinate motion. Centroid path integral simulations are described to make quantum corrections to the classical potential of mean force. In this method, the nuclear quantum vibrational and tunneling contributions are not separable. An integrated centroid path integral-free energy perturbation and umbrella sampling (PI-FEP/UM) method along with a bisection sampling procedure was summarized, which provides an accurate, easily convergent method for computing kinetic isotope effects for chemical reactions in solution and in enzymes. In the ensemble-averaged variational transition state theory with multidimensional tunneling (EA-VTST/MT), these three aspects of quantum mechanical effects can be individually treated, providing useful insights into the mechanism of enzymatic reactions. These methods are illustrated by applications to a model process in the gas phase, the decarboxylation reaction of N-methyl picolinate in water, and the proton abstraction and reprotonation process catalyzed by alanine racemase. These examples show that the incorporation of quantum mechanical effects is essential for enzyme kinetics simulations.

Quantum renormalization group approach to geometric phases in spin chains

International Nuclear Information System (INIS)

Jafari, R.

2013-01-01

A relation between geometric phases and criticality of spin chains are studied using the quantum renormalization-group approach. I have shown how the geometric phase evolve as the size of the system becomes large, i.e., the finite size scaling is obtained. The renormalization scheme demonstrates how the first derivative of the geometric phase with respect to the field strength diverges at the critical point and maximum value of the first derivative, and its position, scales with the exponent of the system size

Laughlin states on the Poincare half-plane and its quantum group symmetry

OpenAIRE

Alimohammadi, M.; Sadjadi, H. Mohseni

1996-01-01

We find the Laughlin states of the electrons on the Poincare half-plane in different representations. In each case we show that there exist a quantum group $su_q(2)$ symmetry such that the Laughlin states are a representation of it. We calculate the corresponding filling factor by using the plasma analogy of the FQHE.

Quantum-chemical consideration of extermal valent forms of actinides

International Nuclear Information System (INIS)

Ionova, G.V.; Pershina, V.G.; Spitsyn, V.I.

1982-01-01

Stability of valent forms of actinides that has not yet studied experimentally, is considered within the framework of quantum-chemical considerations. Oxidizing potentials E 0 for actinide elements are determined theoretically. A dependence of the definite valent state stability on relativistic effect is shown. A conclusion is made that oxidizing potential E 0 (4-5) for americium should be higher than E 0 (4-5) for plutonium. A relatively small oxidizing potential E 0 (4-5) for curium speaks about principle possibility of production of five-valent curium in solution, though it is less stable than the six-valent one. Oxidizing potential corresponding to transition of three-valent californium into the four-valent state should be less than the value adopted in literature. A relatively small oxidizing potential of californium E 0 (4-5) speaks about possible existence of five-valent californium in solution

Quantum chemical prediction of antennae structures in lanthanide complexes

International Nuclear Information System (INIS)

Ottonelli, M.; Musso, G.F.; Rizzo, F.; Dellepiane, G.; Porzio, W.; Destri, S.

2008-01-01

In this paper the quantum chemical semiempirical procedure recently proposed by us to predict ground- and excited-state geometries of lanthanide complexes, the pseudo coordination centre method (PCC), is preliminarily compared with the semiempirical sparkle model for the calculation of lanthanide complexes (SMLC). Contrary to the SMLC method, where the rare-earth ion is replaced by a reparameterized sparkle atom, in our approach we replace it with a metal ion which is already present in the chosen semiempirical parameterization. This implies that in the optimization of the geometry of the complexes a different weight is implicitly given to the complex region including the rare-earth ion and its neighbour atoms with respect to the region of the ligands aggregate. As a consequence our approach is expected to reproduce better than the SMLC one the geometry of the ligands aggregate embedded in the complex, while the contrary happens for the coordination distances

Quantum cosmology

International Nuclear Information System (INIS)

Hawking, S.W.

1984-01-01

The subject of these lectures is quantum effects in cosmology. The author deals first with situations in which the gravitational field can be treated as a classical, unquantized background on which the quantum matter fields propagate. This is the case with inflation at the GUT era. Nevertheless the curvature of spacetime can have important effects on the behaviour of the quantum fields and on the development of long-range correlations. He then turns to the question of the quantization of the gravitational field itself. The plan of these lectures is as follows: Euclidean approach to quantum field theory in flat space; the extension of techniques to quantum fields on a curved background with the four-sphere, the Euclidean version of De Sitter space as a particular example; the GUT era; quantization of the gravitational field by Euclidean path integrals; mini superspace model. (Auth.)

Quantum mechanics by walking 1. Foundations

International Nuclear Information System (INIS)

Pade, Jochen

2012-01-01

Quantum mechanics by walking introduces to the foundations of non-relativistic quantum mechanics. This book applies to studyings of teaching physics as well as all studyings of physics, who look for an appropriate, easy, fresh, and modern approach to the field. In the present first volume the essential principles of quantum mechanics are worked out. in order to be able to develop their mathematical formulation as fastly and clearly as possible, systematically between wave mechanics and algebraic presentation is changed. Beside themes, which are traditionally in textbooks of quantum mechanics, extensively actual aspects like interaction-free quantum measurement, neutrino oscillations, or quantum cryptography are considered as well as fundamental problems and epistemological questions discussed, as they occur in connection with the measurement process. The list of the postulates of quantum mechanics closes this volume; they form the framework for the extensions and applications, which are discussed in the second volume. The required mathematical aids are introduced step by step. In the appendix the most important mathematical tools are compactly collected, so that supplementing literature can be far reachingly abandoned. Furthermore in the appendix supplementing themes are deepened as for instance the Quantum Zeno effect or delayed-choice experiments.

Quantum analogue computing.

Science.gov (United States)

Kendon, Vivien M; Nemoto, Kae; Munro, William J

2010-08-13

We briefly review what a quantum computer is, what it promises to do for us and why it is so hard to build one. Among the first applications anticipated to bear fruit is the quantum simulation of quantum systems. While most quantum computation is an extension of classical digital computation, quantum simulation differs fundamentally in how the data are encoded in the quantum computer. To perform a quantum simulation, the Hilbert space of the system to be simulated is mapped directly onto the Hilbert space of the (logical) qubits in the quantum computer. This type of direct correspondence is how data are encoded in a classical analogue computer. There is no binary encoding, and increasing precision becomes exponentially costly: an extra bit of precision doubles the size of the computer. This has important consequences for both the precision and error-correction requirements of quantum simulation, and significant open questions remain about its practicality. It also means that the quantum version of analogue computers, continuous-variable quantum computers, becomes an equally efficient architecture for quantum simulation. Lessons from past use of classical analogue computers can help us to build better quantum simulators in future.

The quantum dynamics of electronically nonadiabatic chemical reactions

Science.gov (United States)

Truhlar, Donald G.

1993-01-01

Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally

Quantum groups, roots of unity and particles on quantized Anti-de Sitter space

International Nuclear Information System (INIS)

Steinacker, H.

1997-01-01

Quantum groups in general and the quantum Anti-de Sitter group U q (so(2,3)) in particular are studied from the point of view of quantum field theory. The author shows that if q is a suitable root of unity, there exist finite-dimensional, unitary representations corresponding to essentially all the classical one-particle representations with (half) integer spin, with the same structure at low energies as in the classical case. In the massless case for spin ≥ 1, open-quotes naiveclose quotes representations are unitarizable only after factoring out a subspace of open-quotes pure gaugesclose quotes, as classically. Unitary many-particle representations are defined, with the correct classical limit. Furthermore, the author identifies a remarkable element Q in the center of U q (g), which plays the role of a BRST operator in the case of U q (so(2,3)) at roots of unity, for any spin ≥ 1. The associated ghosts are an intrinsic part of the indecomposable representations. The author shows how to define an involution on algebras of creation and anihilation operators at roots of unity, in an example corresponding to non-identical particles. It is shown how nonabelian gauge fields appear naturally in this framework, without having to define connections on fiber bundles. Integration on Quantum Euclidean space and sphere and on Anti-de Sitter space is studied as well. The author gives a conjecture how Q can be used in general to analyze the structure of indecomposable representations, and to define a new, completely reducible associative (tensor) product of representations at roots of unity, which generalizes the standard open-quotes truncatedclose quotes tensor product as well as many-particle representations

Quantum groups, roots of unity and particles on quantized Anti-de Sitter space

Energy Technology Data Exchange (ETDEWEB)

Steinacker, Harold [Univ. of California, Berkeley, CA (United States). Dept. of Physics

1997-05-23

Quantum groups in general and the quantum Anti-de Sitter group U_q(so(2,3)) in particular are studied from the point of view of quantum field theory. The author shows that if q is a suitable root of unity, there exist finite-dimensional, unitary representations corresponding to essentially all the classical one-particle representations with (half) integer spin, with the same structure at low energies as in the classical case. In the massless case for spin ≥ 1, "naive" representations are unitarizable only after factoring out a subspace of "pure gauges", as classically. Unitary many-particle representations are defined, with the correct classical limit. Furthermore, the author identifies a remarkable element Q in the center of U_q(g), which plays the role of a BRST operator in the case of U_q(so(2,3)) at roots of unity, for any spin ≥ 1. The associated ghosts are an intrinsic part of the indecomposable representations. The author shows how to define an involution on algebras of creation and anihilation operators at roots of unity, in an example corresponding to non-identical particles. It is shown how nonabelian gauge fields appear naturally in this framework, without having to define connections on fiber bundles. Integration on Quantum Euclidean space and sphere and on Anti-de Sitter space is studied as well. The author gives a conjecture how Q can be used in general to analyze the structure of indecomposable representations, and to define a new, completely reducible associative (tensor) product of representations at roots of unity, which generalizes the standard "truncated" tensor product as well as many-particle representations.

Scholar-activating instructional materials on quantum physics. Pt. 1. On the way to quantum physics

International Nuclear Information System (INIS)

Huebel, Horst

2008-01-01

Traditionally in the interest on quantum physics referring to school the question holds the spotlight, whether electrons of photons are now particles ore waves, a formulation of the question, which is often characterized by the phrase ''Wave-particle dualism'', which as is known not exists in its original meaning. Contrarily by the author - starting from important preparations of Kueblbeck and Mueller - a new concept for the treatment of quantum physics for the school is proposed, which puts fundamental facts in the foreground, comparable with Kueblbeck-Mueller's ''Wesenzuege''. The fundamental facts are similar to axioms of quantum physics, by means of which a large number of experiments and phenomena of quantum physics can at least qualitatively - in a heuristic way - be explained. Instead of the mentioned wave-particle dualism here undeterminism and complementarity are put in the foreground. The new concept is in the internet extensively presented under http://www.forphys.de with may further materials. In the partial volumes of this publication manifold and carefully elaborated instructional materials are presented, by which the scholars can themselves elaborate the partial set of quantum physics referred to school by different methods like learning at stations, short referates, internet research, group puzzle, the query-sheet or the card-index method etc. In the present 1. part materials for prestages of quantum physics are provided, so to interference trials, which-way experiments, trials on the particle conception of quantum theory, on photons, and on Planck's action quantum. A section is also dedicated to the so-called ''model-philosophy'' as preliminary interpretation of quantum physics, which corresponds more to tradiational ways of proceeding

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

Science.gov (United States)

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

2018-03-22

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

Theoretical physics. Quantum mechanics

International Nuclear Information System (INIS)

Rebhan, Eckhard

2008-01-01

From the first in two comprehensive volumes appeared Theoretical Physics of the author by this after Mechanics and Electrodynamics also Quantum mechanics appears as thinner single volume. First the illustrative approach via wave mechanics is reproduced. The more abstract Hilbert-space formulation introduces the author later by postulates, which are because of the preceding wave mechanics sufficiently plausible. All concepts of quantum mechanics, which contradict often to the intuitive understanding formed by macroscopic experiences, are extensively discussed and made by means of many examples as well as problems - in the largest part provided with solutions - understandable. To the interpretation of quantum mechanics an extensive special chapter is dedicated. this book arose from courses on theoretical physics, which the author has held at the Heinrich-Heine University in Duesseldorf, and was in numerous repetitions fitted to the requirement of the studyings. it is so designed that it is also after the study suited as reference book or for the renewing. All problems are very thoroughly and such extensively studied that each step is separately reproducible. About motivation and good understandability is cared much

Symmetries and groups in particle physics; Symmetrien und Gruppen in der Teilchenphysik

Energy Technology Data Exchange (ETDEWEB)

Scherer, Stefan [Mainz Univ. (Germany)

2016-07-01

The aim of this book consists of a didactic introduction to the group-theoretical considerations and methods, which have led to an ever deeper understanding of the interactions of the elementary particles. The first three chapters deal primarily with the foundations of the representation theory of primarily finite groups, whereby many results are also transferable to compact Lie groups. In the third chapter we discuss the concept of Lie groups and their connection with Lie algebras. In the remaining chapter it is mainly about the application of group theory in physics. Chapter 4 deals with the groups SO(3) and SU(2), which occur in connection with the description of the angular momentum in quantum mechanics. We discuss the Wigner-Eckar theorem together with some applications. In chapter 5 we are employed to the composition properties of strongly interacting systems, so called hadrons, and discuss extensively the transformation properties of quarks with relation to the special unitary groups. The Noether theorem is generally treated in connection to the conservation laws belonging to the Galilei group and the Poincare group. We confine us in chapter 6 to internal symmetries, but explain for that extensively the application to quantum field theory. Especially an outlook on the effect of symmetries in form of so called Ward identities is granted. In chapter 7 we turn towards the gauge principle and discuss first the construction of quantum electrodynamics. In the following we generalize the gauge principle to non-Abelian groups (Yang-Mills theories) and formulate the quantum chromodynamics (QCD). Especially we take a view of ''random'' global symmetries of QCD, especially the chiral symmetry. In chapter 8 we illuminate the phenomenon of spontaneous symmetry breaking both for global and for local symmetries. In the final chapter we work out the group-theoretical structure of the Standard Model. Finally by means of the group SU(5) we take a view to

Quantum logic between remote quantum registers

Science.gov (United States)

Yao, N. Y.; Gong, Z.-X.; Laumann, C. R.; Bennett, S. D.; Duan, L.-M.; Lukin, M. D.; Jiang, L.; Gorshkov, A. V.

2013-02-01

We consider two approaches to dark-spin-mediated quantum computing in hybrid solid-state spin architectures. First, we review the notion of eigenmode-mediated unpolarized spin-chain state transfer and extend the analysis to various experimentally relevant imperfections: quenched disorder, dynamical decoherence, and uncompensated long-range coupling. In finite-length chains, the interplay between disorder-induced localization and decoherence yields a natural optimal channel fidelity, which we calculate. Long-range dipolar couplings induce a finite intrinsic lifetime for the mediating eigenmode; extensive numerical simulations of dipolar chains of lengths up to L=12 show remarkably high fidelity despite these decay processes. We further briefly consider the extension of the protocol to bosonic systems of coupled oscillators. Second, we introduce a quantum mirror based architecture for universal quantum computing that exploits all of the dark spins in the system as potential qubits. While this dramatically increases the number of qubits available, the composite operations required to manipulate dark-spin qubits significantly raise the error threshold for robust operation. Finally, we demonstrate that eigenmode-mediated state transfer can enable robust long-range logic between spatially separated nitrogen-vacancy registers in diamond; disorder-averaged numerics confirm that high-fidelity gates are achievable even in the presence of moderate disorder.

InGaAs/InP quantum wires grown on silicon with adjustable emission wavelength at telecom bands.

Science.gov (United States)

Han, Yu; Li, Qiang; Ng, Kar Wei; Zhu, Si; Lau, Kei May

2018-06-01

We report the growth of vertically stacked InGaAs/InP quantum wires on (001) Si substrates with adjustable room-temperature emission at telecom bands. Based on a self-limiting growth mode in selective area metal-organic chemical vapor deposition, crescent-shaped InGaAs quantum wires with variable dimensions are embedded within InP nano-ridges. With extensive transmission electron microscopy studies, the growth transition and morphology change from quantum wires to ridge quantum wells (QWs) have been revealed. As a result, we are able to decouple the quantum wires from ridge QWs and manipulate their dimensions by scaling the growth time. With minimized lateral dimension and their unique positioning, the InGaAs/InP quantum wires are more immune to dislocations and more efficient in radiative processes, as evidenced by their excellent optical quality at telecom-bands. These promising results thus highlight the potential of combining low-dimensional quantum wire structures with the aspect ratio trapping process for integrating III-V nano-light emitters on mainstream (001) Si substrates.

Compact quantum group C*-algebras as Hopf algebras with approximate unit

International Nuclear Information System (INIS)

Do Ngoc Diep; Phung Ho Hai; Kuku, A.O.

1999-04-01

In this paper, we construct and study the representation theory of a Hopf C*-algebra with approximate unit, which constitutes quantum analogue of a compact group C*-algebra. The construction is done by first introducing a convolution-product on an arbitrary Hopf algebra H with integral, and then constructing the L 2 and C*-envelopes of H (with the new convolution-product) when H is a compact Hopf *-algebra. (author)

Elucidation of Mechanisms and Selectivities of Metal-Catalyzed Reactions using Quantum Chemical Methodology.

Science.gov (United States)

Santoro, Stefano; Kalek, Marcin; Huang, Genping; Himo, Fahmi

2016-05-17

Quantum chemical techniques today are indispensable for the detailed mechanistic understanding of catalytic reactions. The development of modern density functional theory approaches combined with the enormous growth in computer power have made it possible to treat quite large systems at a reasonable level of accuracy. Accordingly, quantum chemistry has been applied extensively to a wide variety of catalytic systems. A huge number of problems have been solved successfully, and vast amounts of chemical insights have been gained. In this Account, we summarize some of our recent work in this field. A number of examples concerned with transition metal-catalyzed reactions are selected, with emphasis on reactions with various kinds of selectivities. The discussed cases are (1) copper-catalyzed C-H bond amidation of indoles, (2) iridium-catalyzed C(sp(3))-H borylation of chlorosilanes, (3) vanadium-catalyzed Meyer-Schuster rearrangement and its combination with aldol- and Mannich-type additions, (4) palladium-catalyzed propargylic substitution with phosphorus nucleophiles, (5) rhodium-catalyzed 1:2 coupling of aldehydes and allenes, and finally (6) copper-catalyzed coupling of nitrones and alkynes to produce β-lactams (Kinugasa reaction). First, the methodology adopted in these studies is presented briefly. The electronic structure method in the great majority of these kinds of mechanistic investigations has for the last two decades been based on density functional theory. In the cases discussed here, mainly the B3LYP functional has been employed in conjunction with Grimme's empirical dispersion correction, which has been shown to improve the calculated energies significantly. The effect of the surrounding solvent is described by implicit solvation techniques, and the thermochemical corrections are included using the rigid-rotor harmonic oscillator approximation. The reviewed examples are chosen to illustrate the usefulness and versatility of the adopted methodology in

Quantum group random walks in strongly correlated 2+1 D spin systems

International Nuclear Information System (INIS)

Protogenov, A.P.; Rostovtsev, Yu.V.; Verbus, V.A.

1994-06-01

We consider the temporal evolution of strong correlated degrees of freedom in 2+1 D spin systems using the Wilson operator eigenvalues as variables. It is shown that the quantum-group diffusion equation at deformation parameter q being the k-th root of unity has the polynomial solution of degree k. (author). 20 refs, 1 tab

On the algebraic structure of differential calculus on quantum groups

International Nuclear Information System (INIS)

Rad'ko, O.V.; Vladimirov, A.A.

1997-01-01

Intrinsic Hopf algebra structure of the Woronowicz differential complex is shown to generate quite naturally a bicovariant algebra of four basic objects within a differential calculus on quantum groups - coordinate functions, differential forms, Lie derivatives, and inner derivatives - as the cross-product algebra of two mutually dual graded Hopf algebras. This construction, properly taking into account Hopf-algebraic properties of Woronowicz's bicovariant calculus, provides a direct proof of the Cartan identity and of many other useful relations. A detailed comparison with other approaches is also given

A generalized Wigner function for quantum systems with the SU(2) dynamical symmetry group

International Nuclear Information System (INIS)

Klimov, A B; Romero, J L

2008-01-01

We introduce a Wigner-like quasidistribution function to describe quantum systems with the SU(2) dynamic symmetry group. This function is defined in a three-dimensional group manifold and can be used to represent the states defined in several SU(2) invariant subspaces. The explicit differential Moyal-like form of the star product is found and analyzed in the semiclassical limit

A quantum measure of the multiverse

International Nuclear Information System (INIS)

Vilenkin, Alexander

2014-01-01

It has been recently suggested that probabilities of different events in the multiverse are given by the frequencies at which these events are encountered along the worldline of a geodesic observer (the ''watcher''). Here I discuss an extension of this probability measure to quantum theory. The proposed extension is gauge-invariant, as is the classical version of this measure. Observations of the watcher are described by a reduced density matrix, and the frequencies of events can be found using the decoherent histories formalism of Quantum Mechanics (adapted to open systems). The quantum watcher measure makes predictions in agreement with the standard Born rule of QM

A quantum measure of the multiverse

Energy Technology Data Exchange (ETDEWEB)

Vilenkin, Alexander, E-mail: vilenkin@cosmos.phy.tufts.edu [Institute of Cosmology, Department of Physics and Astronomy, Tufts University, Medford, MA 02155 (United States)

2014-05-01

It has been recently suggested that probabilities of different events in the multiverse are given by the frequencies at which these events are encountered along the worldline of a geodesic observer (the ''watcher''). Here I discuss an extension of this probability measure to quantum theory. The proposed extension is gauge-invariant, as is the classical version of this measure. Observations of the watcher are described by a reduced density matrix, and the frequencies of events can be found using the decoherent histories formalism of Quantum Mechanics (adapted to open systems). The quantum watcher measure makes predictions in agreement with the standard Born rule of QM.

Quantum mechanical alternative to Arrhenius equation in the interpretation of proton spin-lattice relaxation data for the methyl groups in solids

KAUST Repository

Bernatowicz, Piotr

2015-10-01

Theory of nuclear spin-lattice relaxation in methyl groups in solids has been a recurring problem in nuclear magnetic resonance (NMR) spectroscopy. The current view is that, except for extreme cases of low torsional barriers where special quantum effects are at stake, the relaxation behaviour of the nuclear spins in methyl groups is controlled by thermally activated classical jumps of the methyl group between its three orientations. The temperature effects on the relaxation rates can be modelled by Arrhenius behaviour of the correlation time of the jump process. The entire variety of relaxation effects in protonated methyl groups has recently been given a consistently quantum mechanical explanation not invoking the jump model regardless of the temperature range. It exploits the damped quantum rotation (DQR) theory originally developed to describe NMR line shape effects for hindered methyl groups. In the DQR model, the incoherent dynamics of the methyl group include two quantum rate, i.e., coherence-damping processes. For proton relaxation only one of these processes is relevant. In this paper, temperature-dependent proton spin-lattice relaxation data for the methyl groups in polycrystalline methyltriphenyl silane and methyltriphenyl germanium, both deuterated in aromatic positions, are reported and interpreted in terms of the DQR model. A comparison with the conventional approach exploiting the phenomenological Arrhenius equation is made. The present observations provide further indications that incoherent motions of molecular moieties in condensed phase can retain quantum character over much broad temperature range than is commonly thought.

Theoretical physics vol. 2. Quantum mechanics, relativistic quantum mechanics, quantum field theory, elementar-particle theory, thermodynamics and statistics

International Nuclear Information System (INIS)

Rebhan, E.

2005-01-01

The present second volume treats quantum mechanics, relativistic quantum mechanics, the foundations of quantum-field and elementary-particle theory as well as thermodynamics and statistics. Both volumes comprehend all fields, which are usually offered in a course about theoretical physics. In all treated fields a very careful introduction to the basic natural laws forms the starting point, whereby it is thoroughly analysed, which of them is based on empirics, which is logically deducible, and which role play basic definitions. Extendingly the matter extend of the corresponding courses starting from the relativistic quantum theory an introduction to the elementary particles is developed. All problems are very thoroughly and such extensively studied, that each step is singularly reproducible. On motivation and good understandability is cared much about. The mixing of mathematical difficulties with problems of physical nature often obstructive in the learning is so circumvented, that important mathematical methods are presented in own chapters (for instance Hilbert spaces, Lie groups). By means of many examples and problems (for a large part with solutions) the matter worked out is deepened and exercised. Developments, which are indeed important, but seem for the first approach abandonable, are pursued in excurses. This book starts from courses, which the author has held at the Heinrich-Heine university in Duesseldorf, and was in many repetitions fitted to the requirements of the students. It is conceived in such a way, that it is also after the study suited as dictionary or for the regeneration

New rational extensions of solvable potentials with finite bound state spectrum

International Nuclear Information System (INIS)

Grandati, Yves

2012-01-01

Using the disconjugacy properties of the Schrödinger equation, we develop a new type of generalized SUSY QM partnership which allows generating new solvable rational extensions for translationally shape invariant potentials having a finite bound state spectrum. For this we prolong the dispersion relation relating the energy to the quantum number out of the physical domain until a disconjugacy sector. By Darboux–Bäcklund Transformations built on these prolonged states we obtain new regular isospectral extensions of the initial potential. We give the spectra of these extensions in terms of new orthogonal polynomials and study their shape invariance properties. -- Highlights: ► New solvable quantum potentials. ► SUSY quantum partnership generalized to excited states. ► Based on disconjugacy theorems and asymptotic behaviour. ► Exact spectrum in terms of new orthogonal polynomials. ► Enlarged shape invariance property.

Quantum state engineering in hybrid open quantum systems

Science.gov (United States)

Joshi, Chaitanya; Larson, Jonas; Spiller, Timothy P.

2016-04-01

We investigate a possibility to generate nonclassical states in light-matter coupled noisy quantum systems, namely, the anisotropic Rabi and Dicke models. In these hybrid quantum systems, a competing influence of coherent internal dynamics and environment-induced dissipation drives the system into nonequilibrium steady states (NESSs). Explicitly, for the anisotropic Rabi model, the steady state is given by an incoherent mixture of two states of opposite parities, but as each parity state displays light-matter entanglement, we also find that the full state is entangled. Furthermore, as a natural extension of the anisotropic Rabi model to an infinite spin subsystem, we next explored the NESS of the anisotropic Dicke model. The NESS of this linearized Dicke model is also an inseparable state of light and matter. With an aim to enrich the dynamics beyond the sustainable entanglement found for the NESS of these hybrid quantum systems, we also propose to combine an all-optical feedback strategy for quantum state protection and for establishing quantum control in these systems. Our present work further elucidates the relevance of such hybrid open quantum systems for potential applications in quantum architectures.

Quantum channels irreducibly covariant with respect to the finite group generated by the Weyl operators

Science.gov (United States)

Siudzińska, Katarzyna; Chruściński, Dariusz

2018-03-01

In matrix algebras, we introduce a class of linear maps that are irreducibly covariant with respect to the finite group generated by the Weyl operators. In particular, we analyze the irreducibly covariant quantum channels, that is, the completely positive and trace-preserving linear maps. Interestingly, imposing additional symmetries leads to the so-called generalized Pauli channels, which were recently considered in the context of the non-Markovian quantum evolution. Finally, we provide examples of irreducibly covariant positive but not necessarily completely positive maps.

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

Science.gov (United States)

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…

Quantum torsors

OpenAIRE

Grunspan, C.

2003-01-01

This text gives some results about quantum torsors. Our starting point is an old reformulation of torsors recalled recently by Kontsevich. We propose an unification of the definitions of torsors in algebraic geometry and in Poisson geometry. Any quantum torsor is equipped with two comodule-algebra structures over Hopf algebras and these structures commute with each other. In the finite dimensional case, these two Hopf algebras share the same finite dimension. We show that any Galois extension...

Quantum tunneling time

International Nuclear Information System (INIS)

Wang, Z.S.; Lai, C.H.; Oh, C.H.; Kwek, L.C.

2004-01-01

We present a calculation of quantum tunneling time based on the transition duration of wave peak from one side of a barrier to the other. In our formulation, the tunneling time comprises a real and an imaginary part. The real part is an extension of the phase tunneling time with quantum corrections whereas the imaginary time is associated with energy derivatives of the probability amplitudes

Chemical potential for the interacting classical gas and the ideal quantum gas obeying a generalized exclusion principle