New insights into NO-carbon and N2O-carbon reactions from quantum mechanical calculations

Density functional theory calculations were used to investigate the mechanisms of NO-carbon and N2O-carbon reactions. It was the first time that the importance of surface nitrogen groups was addressed in the kinetic behaviors of the NO-carbon reaction. It was found that the off-plane nitrogen groups that are adjacent to the zigzag edge sites and in-plane nitrogen groups that are located on the armchair sites make the bond energy of oxygen desorption even ca. 20% lower than that of the off-plane epoxy group adjacent to zigzag edge sites and in-plane o-quinone oxygen atoms on armchair sites; this may explain the reason why the experimentally obtained activation energy of the NO-carbon reaction is ca. 20% lower than that of the O-2-carbon reaction over 923 K. A higher ratio of oxygen atoms can be formed in the N2O-carbon reaction, because of the lower dissociation energy of N2O, which results in a higher ratio of off-plane epoxy oxygen atoms. The desorption energy of semiquinone with double adjacent off-plane oxygen groups is ca. 20% less than that of semiquinone with only one adjacent off-plane oxygen group. This may be the reason why the activation energy of N2O is also ca. 20% less than that of the O-2-carbon reaction. The new mechanism can also provide a good qualitative comparison for the relative reaction rates of NO-, N2O-, and O-2-carbon reactions. The anisotropic characters of these gas-carbon reactions can also be well explained.

Short peptide alpha helices induced by multiple metal clips

Alpha helices are key structural components of proteins and important recognition motifs in biology. New techniques for stabilizing short peptide helices could be valuable for studying protein folding, modeling proteins, creating artificial proteins, and may aid the design of inhibitors or mimics of protein function. We previously reported* that 5-15 residue peptides, corresponding to the Zn-binding domain of thermolysin, react with [Pd(en)(ONO,),]in DMF-d’ and 90% H,O 10% DzO to form a 22-membered [Pd(en)(H*ELTH*)]2+ macrocycle that is helical in solution and acts as a template in nucleating helicity in both Cand N- terminal directions within the longer sequences in DMF. ~f~~&g7$$& d&qx~m ~. y AC&q& In water, however, there was less a-helicity observed, testifying to #..q,& &$--Lb &l-- &.$;,J~p?:~~q&~+~~ ’ w w the difficulty of fixing intramolecular amide NH...OC H-bonds in 6,“;;” ( k.$ U”C.a , p d$. competition with the H-bond donor solvent water. To expand the utility of [Pd(en)(H*XXXH*)]*+ as a helix- @r4”8 & oJ#:& &G& @-qd ,‘d@-gyp promoting module in solution, we now report the result that Ac- ‘$4: %$yyy + H*ELTH*H*VTDH*-NH,(l), AC-H*ELTH*AVTDYH*ELTH*- NH, (2) and AC-H*AAAH*H*ELTH*H*VTDH*-NH* (3) react with multiple equivalents of [Pd(en)(ONO,),] to produce exclusively 4-6 respectively in both DMF-d7 and water (90% Hz0 10% D,O). Mass spectrometry, 15N- and 2D ‘H- NMR spectroscopy, and CD spectra were used to characterise the structures 4-6, and their three dimensional structures were calculated from NOE restraints using simulated annealing protocols. Results demonstrate (a) selective coordination of metal ions at (i, i+4) histidine positions in water and DMF, (b) incorporation of 2 and 3 a turn-mimicking modules [Pd(en)(HELTH)]2+ in lo-15 residue peptides, and (c) facile conversion of unstructured peptides into 3- and 4- turn helices of macrocycles, with well defined a-helicity throughout and more structure in DMF than in water.

Quantum doubles from a class of noncocommutative weak Hopf algebras

The concept of biperfect (noncocommutative) weak Hopf algebras is introduced and their properties are discussed. A new type of quasi-bicrossed products is constructed by means of weak Hopf skew-pairs of the weak Hopf algebras which are generalizations of the Hopf pairs introduced by Takeuchi. As a special case, the quantum double of a finite dimensional biperfect (noncocommutative) weak Hopf algebra is built. Examples of quantum doubles from a Clifford monoid as well as a noncommutative and noncocommutative weak Hopf algebra are given, generalizing quantum doubles from a group and a noncommutative and noncocommutative Hopf algebra, respectively. Moreover, some characterizations of quantum doubles of finite dimensional biperfect weak Hopf algebras are obtained. (C) 2004 American Institute of Physics.

Iterative quantum computations of HO2 bound states and resonances for J=4 and 5

Bound and resonance states of HO2 have been calculated by both the complex Lanczos homogeneous filter diagonalisation (LHFD) method(1,2) and the real Chebyshev filter diagonalisation method(3,4) for non-zero total angular momentum J = 4 and 5. For bound states, the agreement between the two methods is quite satisfactory; for resonances while the energies are in good agreement, the widths are only in general agreement. The relative performances of the two iterative FD methods have also been discussed in terms of efficiency as well as convergence behaviour for such a computationally challenging problem. A helicity quantum number Ohm assignment (within the helicity conserving approximation) is performed and the results indicate that Coriolis coupling becomes more important as J increases and the helicity conserving approximation is not a good one for the HO2 resonance states.

Mesoscopic one-way channels for quantum state transfer via the quantum hall effect

We show that the one-way channel formalism of quantum optics has a physical realization in electronic systems. In particular, we show that magnetic edge states form unidirectional quantum channels capable of coherently transporting electronic quantum information. Using the equivalence between one-way photonic channels and magnetic edge states, we adapt a proposal for quantum state transfer to mesoscopic systems using edge states as a quantum channel, and show that it is feasible with reasonable experimental parameters. We discuss how this protocol may be used to transfer information encoded in number, charge, or spin states of quantum dots, so it may prove useful for transferring quantum information between parts of a solid-state quantum computer

Schrodinger cats and their power for quantum information processing

We outline a toolbox comprised of passive optical elements, single photon detection and superpositions of coherent states (Schrodinger cat states). Such a toolbox is a powerful collection of primitives for quantum information processing tasks. We illustrate its use by outlining a proposal for universal quantum computation. We utilize this toolbox for quantum metrology applications, for instance weak force measurements and precise phase estimation. We show in both these cases that a sensitivity at the Heisenberg limit is achievable.

Nonlinear quantum optical computing via measurement

We show how the measurement induced model of quantum computation proposed by Raussendorf and Briegel ( 2001, Phys. Rev. Letts., 86, 5188) can be adapted to a nonlinear optical interaction. This optical implementation requires a Kerr nonlinearity, a single photon source, a single photon detector and fast feed forward. Although nondeterministic optical quantum information proposals such as that suggested by KLM ( 2001, Nature, 409, 46) do not require a Kerr nonlinearity they do require complex reconfigurable optical networks. The proposal in this paper has the benefit of a single static optical layout with fixed device parameters, where the algorithm is defined by the final measurement procedure.

Fungible dynamics: There are only two types of entangling multiple-qubit interactions

What interactions are sufficient to simulate arbitrary quantum dynamics in a composite quantum system? It has been shown that all two-body Hamiltonian evolutions can be simulated using any fixed two-body entangling n-qubit Hamiltonian and fast local unitaries. By entangling we mean that every qubit is coupled to every other qubit, if not directly, then indirectly via intermediate qubits. We extend this study to the case where interactions may involve more than two qubits at a time. We find necessary and sufficient conditions for an arbitrary n-qubit Hamiltonian to be dynamically universal, that is, able to simulate any other Hamiltonian acting on n qubits, possibly in an inefficient manner. We prove that an entangling Hamiltonian is dynamically universal if and only if it contains at least one coupling term involving an even number of interacting qubits. For odd entangling Hamiltonians, i.e., Hamiltonians with couplings that involve only an odd number of qubits, we prove that dynamic universality is possible on an encoded set of n-1 logical qubits. We further prove that an odd entangling Hamiltonian can simulate any other odd Hamiltonian and classify the algebras that such Hamiltonians generate. Thus, our results show that up to local unitary operations, there are only two fundamentally different types of entangling Hamiltonian on n qubits. We also demonstrate that, provided the number of qubits directly coupled by the Hamiltonian is bounded above by a constant, our techniques can be made efficient.

Measuring entangled qutrits and their use for quantum bit commitment

We produce and holographically measure entangled qudits encoded in transverse spatial modes of single photons. With the novel use of a quantum state tomography method that only requires two-state superpositions, we achieve the most complete characterization of entangled qutrits to date. Ideally, entangled qutrits provide better security than qubits in quantum bit commitment: we model the sensitivity of this to mixture and show experimentally and theoretically that qutrits with even a small amount of decoherence cannot offer increased security over qubits.

Stationary two-atom entanglement induced by nonclassical two-photon correlations

A system of two two-level atoms interacting with a squeezed vacuum field can exhibit stationary entanglement associated with nonclassical two-photon correlations characteristic of the squeezed vacuum field. The amount of entanglement present in the system is quantified by the well known measure of entanglement called concurrence. We find analytical formulae describing the concurrence for two identical and nonidentical atoms and show that it is possible to obtain a large degree of steady-state entanglement in the system. Necessary conditions for the entanglement are nonclassical two-photon correlations and nonzero collective decay. It is shown that nonidentical atoms are a better source of stationary entanglement than identical atoms. We discuss the optimal physical conditions for creating entanglement in the system; in particular, it is shown that there is an optimal and rather small value of the mean photon number required for creating entanglement.

Quantum cryptography without switching

We propose a new coherent state quantum key distribution protocol that eliminates the need to randomly switch between measurement bases. This protocol provides significantly higher secret key rates with increased bandwidths than previous schemes that only make single quadrature measurements. It also offers the further advantage of simplicity compared to all previous protocols which, to date, have relied on switching.

Critical fluctuations and entanglement in the nondegenerate parametric oscillator

We present a fully quantum mechanical treatment of the nondegenerate optical parametric oscillator both below and near threshold. This is a nonequilibrium quantum system with a critical point phase transition, that is also known to exhibit strong yet easily observed squeezing and quantum entanglement. Our treatment makes use of the positive P representation and goes beyond the usual linearized theory. We compare our analytical results with numerical simulations and find excellent agreement. We also carry out a detailed comparison of our results with those obtained from stochastic electrodynamics, a theory obtained by truncating the equation of motion for the Wigner function, with a view to locating regions of agreement and disagreement between the two. We calculate commonly used measures of quantum behavior including entanglement, squeezing, and Einstein-Podolsky-Rosen (EPR) correlations as well as higher order tripartite correlations, and show how these are modified as the critical point is approached. These results are compared with those obtained using two degenerate parametric oscillators, and we find that in the near-critical region the nondegenerate oscillator has stronger EPR correlations. In general, the critical fluctuations represent an ultimate limit to the possible entanglement that can be achieved in a nondegenerate parametric oscillator.

Fast simulation of a quantum phase transition in an ion-trap realizable unitary map

We show that a specific implementation of a unitary map on multiple qubits in an ion trap is physically equivalent to a Hamiltonian evolution that belongs to the same universality class as the transverse Ising Hamiltonian. We suggest experimental signatures, and present numerical simulations for the case of four qubits.

Coherent-state linear optical quantum computing gates using simplified diagonal superposition resource states

In this paper we explore the possibility of fundamental tests for coherent-state optical quantum computing gates [ T. C. Ralph et al. Phys. Rev. A 68 042319 (2003)] using sophisticated but not unrealistic quantum states. The major resource required in these gates is a state diagonal to the basis states. We use the recent observation that a squeezed single-photon state [S(r)∣1⟩] approximates well an odd superposition of coherent states (∣α⟩−∣−α⟩) to address the diagonal resource problem. The approximation only holds for relatively small α, and hence these gates cannot be used in a scalable scheme. We explore the effects on fidelities and probabilities in teleportation and a rotated Hadamard gate.

Quantum-gate characterization in an extended Hilbert space

We describe an approach for characterizing the process performed by a quantum gate using quantum process tomography, by first modeling the gate in an extended Hilbert space, which includes nonqubit degrees of freedom. To prevent unphysical processes from being predicted, present quantum process tomography procedures incorporate mathematical constraints, which make no assumptions as to the actual physical nature of the system being described. By contrast, the procedure presented here assumes a particular class of physical processes, and enforces physicality by fitting the data to this model. This allows quantum process tomography to be performed using a smaller experimental data set, and produces parameters with a direct physical interpretation. The approach is demonstrated by example of mode matching in an all-optical controlled-NOT gate. The techniques described are general and could be applied to other optical circuits or quantum computing architectures.