Computational study of linear and nonlinear optical properties of substituted thiophene imino dyes using long-range corrected hybrid DFT methods

The molecular structures, linear and nonlinear optical properties of a series constituted by four R-substituted thiophene imino dyes, namely A(R?=?SO₂Me), B(R?=?SO₂Ph), C(R?=?NO₂), and D(R?=?C₂(CN)₃) were analysed using CAM-B3LYP, ωB97XD and LC-ωPBE hybrid DFT functionals in combination of the 6-311++G(d,p) standard basis set. The dipole moments, polarisabilities, HOMO-LUMO energy gaps, maximum absorption wavelengths and first hyperpolarisabilities were calculated in the gas phase and the obtained results are in good agreement with experimental NLO activity order A?<?B?<?C. Compared to synthesised dyes A-C, the designed dye D presents a longer maximum absorption wavelength and a lower HOMO-LUMO gap because of the appreciable stabilisation of its LUMO energy. These results were confirmed by the calculation of the total second-order stabilisation energy E⁽²⁾ defined in the context of the NBO population analysis. Consequently, dye D is predicted to exhibit a higher first hyperpolarisability in comparison with dyes A-C. This result can be justified by the enhanced intramolecular charge transfer in dye D due to the stronger electron-withdrawing ability and the cumulative action of the long π-conjugation of the tricyanovinyl moiety. The very high total hyperpolarisability (27 times greater than that of para-nitroaniline) of the designed dye D suggests its promising use in organic NLO devices.     

Braided m-Lie Algebras

Braided m-Lie algebras induced by multiplication are introduced, which generalize Lie algebras, Lie color algebras and quantum Lie algebras. The necessary and sufficient conditions for the braided m-Lie algebras to be strict Jacobi braided Lie algebras are given. Two classes of braided m-Lie algebras are given, which are generalized matrix braided m-Lie algebras and braided m-Lie subalgebras of End _F M, where M is a Yetter–Drinfeld module over B with dimB < . In particular, generalized classical braided m-Lie algebras sl _{q, f} (GM _G (A), F) and osp _{q, t} (GM _G (A), M, F) of generalized matrix algebra GM _G (A) are constructed and their connection with special generalized matrix Lie superalgebra sl _{s, f} (GM _{Z_2}(A ^s ), F) and orthosymplectic generalized matrix Lie super algebra osp _{s, t} (GM _{Z_2}(A ^s ), M ^s , F) are established. The relationship between representations of braided m-Lie algebras and their associated algebras are established.This revised version was published online in March 2005 with corrections to the cover date.     

A class of bicovariant differential calculi on hopf algebras

We introduce a large class of bicovariant differential calculi on any quantum group A, associated to Ad-invariant elements. For example, the deformed trace element on SL_q (2) recovers Woronowicz's 4D _± calculus. More generally, we obtain a class of differential calculi on each quantum group A(R), based on the theory of the corresponding braided groups B(R). Here R is any regular solution of the QYBE.Supported by St John's College, Cambridge and KBN grant 2 0218 91 01.     

On the quantum Lorentz group

The quantum analog of Pauli matrices are introduced and investigated. From these matrices and an appropriate trace over spinorial indices we construct a quantum Minkowski metric. In this framework we show explicitly the correspondence between the SL(2,C) and Lorentz quantum groups. Five matrices of the quantum Lorentz group are constructed in terms of the R matrix of SL(2,C) group. These matrices satisfy Yang–Baxter equations and two of which have adequate properties tied to the quantum Minkowski space structure as the reality conditions of the coordinates and the symmetrization of the metric. It is also shown that the Minkowski metric leads to invariant and central lengths of four-vectors.     

Ergodic Actions of Universal Quantum Groups on Operator Algebras

We construct ergodic actions of compact quantum groups on C^*-algebras and von Neumann algebras, and exhibit phenomena of such actions that are of different nature from ergodic actions of compact groups. In particular, we construct: (1) an ergodic action of the compact quantum A_u(Q) on the type III_u Powers factor R_u for an appropriate positive Q ] GL(2, Â); (2) an ergodic action of the compact quantum group A_u(n) on the hyperfinite II₁ factor R; (3) an ergodic action of the compact quantum group A_u(Q) on the Cuntz algebra _boxclose_boxclose{\cal O}_n for each positive matrix Q ] GL(n, ³); (4) ergodic actions of compact quantum groups on their homogeneous spaces, as well as an example of a non-homogeneous classical space that admits an ergodic action of a compact quantum group.     

The Representation of Isometric Operators on <Emphasis Type="Italic">C</Emphasis><Superscript>(1)</Superscript>(<Emphasis Type="Italic">X</Emphasis>)

In this paper,we introduce a new norm on C ⁽¹⁾(X), which is induced by a hexagon on R ², and prove that every isometric operator on C ⁽¹⁾(X) can be induced by a homeomorphism of X, where X is a connected subset of R.     

Construction of Fredholm representations and a modification of the Higson-Roe corona

The Fredholm representation theory is well adapted to the construction of homotopy invariants of non-simply-connected manifolds by means of the generalized Hirzebruch formula [σ(M)] = 〈L(M)ch _A f*ξ, [M]〉 ∈ K _A ⁰(pt) ⊗ Q, where A = C*[π] is the C*-algebra of the group π, π = π ₁(M). The bundle ξ ∈ K _A ⁰(Bπ) is the canonical A-bundle generated by the natural representation π → A. Recently, the first author constructed a natural family of Fredholm representations that lead to a symmetric vector bundle on the completion of the fundamental group with a modification of the Higson-Roe corona, provided that the completion is a closed manifold.     

Quantum groupSU(1, 1) ⋊ Z2 and “super-tensor” products

A quantum analogue of the groupSU(1,1)Z ₂—the normalizer ofSU(1, 1) inSL ₂(C)—is introduced and studied. Although there isno correctly defined tensor product in the category of *-representations of the quantum algebraC[SU(1, 1)] _q of regular functions, some categories of *-representations ofC[SU(1, 1)Z ₂] _q turn out to be endowed with a certainZ ₂-graded structure which can be considered as a super-generalization of the monoidal category structure. This quantum effect may be considered as a step to understanding the concept of quantum topological locally compact group.In fact, there seems to be afamily of quantum groupsSU(1, 1)Z ₂ parameterized by unitary characters T ¹ of the fundamental group of the two-dimensional symplectic leaf ofSU(1, 1)/T, whereT is the subgroup of diagonal matrices.It is shown that thequasi-classical analogues of the results of the paper are connected with the decomposition of Schubert cells of the flag manifoldSL ₂(C)_R/B (whereB is the Borel subgroup of upper-triangular matrices) into symplectic leaves.Supported by the Rosenbaum Fellowship.     

Reichenbach's common cause principle and quantum field theory

Reichenbach's principles of a probabilistic common cause of probabilistic correlations is formulated in terms of relativistic quantum field theory, and the problem is raised whether correlations in relativistic quantum field theory between events represented by projections in local observable algebrasA(V₁) andA(V₂) pertaining to spacelike separated spacetime regions V₁ and V₂ can be explained by finding a probabilistic common cause of the correlation in Reichenbach's sense. While this problem remains open, it is shown that if all superluminal correlations predicted by the vacuum state between events inA(V₁) andA(V₂) have a genuinely probabilistic common cause, then the local algebrasA(V₁) andA(V₂) must be statistically independent in the sense of C^*-independence.     

Cryptanalysis of Zhang et al’s Quantum Private Comparison and the Improvement

Based on EPR pairs, Zhang et al. analyzed the security of Yang and Tseng et al’s two QPC protocols, and proposed some new improvement strategies (Zhang and Zhang, Quantum Inform. Process. 12(5):1981–1990 2013). This paper points that Zhang et al’s protocol is insecure under a special attack, i.e. Trojan-horse attacks. To avoid this attack, we present an improved QPC protocol based on single particle encryption. Through security analysis of presented protocol, the improved protocol can resist Trojan horse attack (THA). We give a suggestion that non-orthogonal quantum states can be used to transmit information for reducing the leakage in a QPC protocol.

     

Localization of Unitary Braid Group Representations

Governed by locality, we explore a connection between unitary braid group representations associated to a unitary R-matrix and to a simple object in a unitary braided fusion category. Unitary R-matrices, namely unitary solutions to the Yang-Baxter equation, afford explicitly local unitary representations of braid groups. Inspired by topological quantum computation, we study whether or not it is possible to reassemble the irreducible summands appearing in the unitary braid group representations from a unitary braided fusion category with possibly different positive multiplicities to get representations that are uniformly equivalent to the ones from a unitary R-matrix. Such an equivalence will be called a localization of the unitary braid group representations. We show that the q = e ^πi/6 specialization of the unitary Jones representation of the braid groups can be localized by a unitary 9 × 9 R-matrix. Actually this Jones representation is the first one in a family of theories (SO(N), 2) for an odd prime N > 1, which are conjectured to be localizable. We formulate several general conjectures and discuss possible connections to physics and computer science.     

Free products of compact quantum groups

We construct and study compact quantum groups from free products ofC ^*-algebras. In this connection, we discover two mysterious classes of natural compact quantum groups,A _u (m) andA _o (m). TheA _u (m)'s (respectivelyA _o (m)'s) are non-isomorphic to each other for differentm's, and are not obtainable by the ordinary quantization method. We also clarify some basic concepts in the theory of compact quantum groups.     

Hamilton's Turns for the Lorentz Group

Hamilton in the course of his studies on quaternions came up with an elegant geometric picture for the group SU(2). In this picture the group elements are represented by “turns,” which are equivalence classes of directed great circle arcs on the unit sphere S ², in such a manner that the rule for composition of group elements takes the form of the familiar parallelogram law for the Euclidean translation group. It is only recently that this construction has been generalized to the simplest noncompact group SU(1, 1)=Sp(2, R)=SL(2, R), the double cover of SO(2, 1). The present work develops a theory of turns for SL(2, C), the double and universal cover of SO(3, 1) and SO(3, C), rendering a geometric representation in the spirit of Hamilton available for all low dimensional semisimple Lie groups of interest in physics. The geometric construction is illustrated through application to polar decomposition, and to the composition of Lorentz boosts and the resulting Wigner or Thomas rotation. PACS numbers: 02.20.-a     

Quantum affine algebras and universalR-matrix with spectral parameter

Using the previously obtained universalR-matrix for the quantized nontwisted affine Lie algebras U _q (A ₁ ⁽¹⁾ ) and U _q (A ₂ ⁽¹⁾ ), we determine the explicitly spectral dependent universalR-matrix for the corresponding quantum Lie algebras U _q (A ₁) and U _q (A ₂). As applications, we reproduce the well known results in the fundamental representations and we also derive an extremely explicit formula of the spectral-dependentR-matrix for the adjoint representation of U _q (A ₂), the simplest nontrivial case when the tensor product decomposition of the representation with itself has nontrivial multiplicity.     

A Particle in a Magnetic Field of an Infinite Rectilinear Current

We consider the Schrödinger operator H=(i+A)² in the space L ₂(R ³) with a magnetic potential A created by an infinite rectilinear current. We show that the operator H is absolutely continuous, its spectrum has infinite multiplicity and coincides with the positive half-axis. Then we find the large-time behavior of solutions exp(–i H t)f of the time dependent Schrödinger equation. Our main observation is that a quantum particle has always a preferable (depending on its charge) direction of propagation along the current. Similar result is true in classical mechanics.     

Spectroscopic characterization and potential energy functions of the six low-lying electronic states of ArKr+

Pulsed-field-ionization zero-kinetic-energy (PFI-ZEKE) photoelectron spectra of ArKr have been recorded in the wavenumber range 108,000–118,000 cm^?1 using a 1 + 1′ two-photon resonant excitation scheme from the ground X 0⁺ state of ArKr via selected intermediate states located just below the Ar(¹S₀) + Kr([5p[1/2]₀) dissociation limit. The positions of ionic vibrational levels with quantum numbers from 1 to 30, from 0 to 8 and from 0 to 6 were determined for the X(1/2), A₁(3/2) and A₂(1/2) states, respectively. The assignment of absolute vibrational quantum numbers of the ionic states was derived from the isotopic shifts of the spectral lines. Combining these data with literature data on the B(1/2) → X(1/2), C₁(3/2) → A₁(3/2) and C₂(1/2) → A₂(1/2) band systems of ArKr⁺ enabled the derivation of potential energy functions for the lowest six electronic states of ArKr⁺ using a global potential model that includes the effects of the spin-orbit, charge-exchange and long-range interactions.     

Braided Identities, Quantum Groups, and Clifford Algebras

A Lie algebra in a braided category is constructed within the algebra structure of the positive part of the Drinfeld—Jimbo quantum group of type An such that its universal enveloping algebra is a braided Hopf algebra. Similarities with Clifford algebras are discussed.     

Formality Theorem for Hochschild Cochains via Transfer

We construct a 2-colored operad Ger _∞ which, on the one hand, extends the operad Ger _∞ governing homotopy Gerstenhaber algebras and, on the other hand, extends the 2-colored operad governing open-closed homotopy algebras. We show that Tamarkin’s Ger _∞-structure on the Hochschild cochain complex C ^•(A, A) of an A _∞-algebra A extends naturally to a Ger⁺_￥{{\bf Ger}^+_{\infty}}-structure on the pair (C ^•(A, A), A). We show that a formality quasi-isomorphism for the Hochschild cochains of the polynomial algebra can be obtained via transfer of this Ger⁺_￥{{\bf Ger}^+_{\infty}}-structure to the cohomology of the pair (C ^•(A, A), A). We show that Ger⁺_￥{{\bf Ger}^+_{\infty}} is a sub DG operad of the first sheet E ¹(SC) of the homology spectral sequence for the Fulton–MacPherson version SC of Voronov’s Swiss Cheese operad. Finally, we prove that the DG operads Ger⁺_￥{{\bf Ger}^+_{\infty}} and E ¹(SC) are non-formal.     

The exponential map for representations ofU p,q (gl(2))

For the quantum groupGL _p,q (2) and the corresponding quantum algebraU _p,q (gl(2)) Fronsdal and Galindo [Lett. Math. Phys.27 (1993) 59] explicitly constructed the so-called universalT-matrix. In a previous paper [J. Phys. A28 (1995) 2819] we showed how this universalT-matrix can be used to exponentiate representations from the quantum algebra to get representations (left comodules) for the quantum group. Here, further properties of the universalT-matrix are illustrated. In particular, it is shown how to obtain comodules of the quantum algebra by exponentiating modules of the quantum group. Also the relation with the universalR-matrix is discussed.Presented at the 4th International Colloquium Quantum Groups and Integrable Systems, Prague, 22–24 June 1995.