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https://www.readbyqxmd.com/read/29223460/investigation-of-anticancer-properties-of-caffeinated-complexes-via-computational-chemistry-methods
#1
Koray Sayin, Ayhan Üngördü
Computational investigations were performed for 1,3,7-trimethylpurine-2,6-dione, 3,7-dimethylpurine-2,6-dione, their Ru(II) and Os(III) complexes. B3LYP/6-311++G(d,p)(LANL2DZ) level was used in numerical calculations. Geometric parameters, IR spectrum, 1H-, 13C and 15N NMR spectrum were examined in detail. Additionally, contour diagram of frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP) maps, MEP contour and some quantum chemical descriptors were used in the determination of reactivity rankings and active sites...
December 6, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/29221406/atomistic-simulations-of-the-equation-of-state-and-hybridization-of-liquid-carbon-at-a-temperature-of-6000-k-in-the-pressure-range-of-1-25-gpa
#2
V S Dozhdikov, A Yu Basharin, P R Levashov, D V Minakov
The equation of state and the structure of liquid carbon are studied by molecular simulation. Both classical and quantum molecular dynamics (QMD) are used to calculate the equation of state and the distribution of chemical bonds at 6000 K in the pressure range 1-25 GPa. Our calculations and results of other authors show that liquid carbon has a fairly low density on the order of 1.2-1.35 g/cm3 at pressures about 1 GPa. Owing to the coordination number analysis, this fact can be attributed to the high content of sp1-bonded atoms (more than 50% according to our ab initio computations)...
December 7, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29220670/qm-mm-modeling-of-the-hydrolysis-and-transfructosylation-reactions-of-fructosyltransferase-from-aspergillus-japonicas-an-enzyme-that-produces-prebiotic-fructooligosaccharide
#3
Jitrayut Jitonnom, James R Ketudat-Cairns, Supa Hannongbua
Fructosyltransferases (FTs) act on sucrose by cleaving the β-(2→1) linkage, releasing glucose, and then transferring the fructosyl group to an acceptor molecule. These enzymes are capable of producing prebiotic fructooligosaccharides (FOSs) that are of industrial interest. While several FOS-synthesizing enzymes FTs have been investigated, their catalytic mechanism is not yet fully understood, especially the molecular details of how FOS are enzymatically synthesized from sucrose. Here, we present a comparative quantum mechanics/molecular mechanics (QM/MM) study on the hydrolysis and transfructosylation reactions catalyzed by A...
November 24, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/29220184/matrix-isolation-and-quantum-chemical-analysis-of-the-c3v-conformer-of-xef6-xeof4-and-their-acetonitrile-adducts
#4
Maxim Gawrilow, Helmut Beckers, Sebastian Riedel, Lan Cheng
A joint experimental-computational study of the molecular structure and vibrational spectra of the XeF6 molecule is reported. The vibrational frequencies, intensities and in particular the isotopic frequency shifts of the vibrational spectra for 129XeF6 and 136XeF6 isotopologues recorded in the neon matrix agree very well with those obtained from relativistic coupledcluster calculations for XeF6 in the C3v structure, thereby strongly support the observation of the C3v conformer of the XeF6 molecule in the neon matrix...
December 8, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/29219608/operating-quantum-states-in-single-magnetic-molecules-implementation-of-grover-s-quantum-algorithm
#5
C Godfrin, A Ferhat, R Ballou, S Klyatskaya, M Ruben, W Wernsdorfer, F Balestro
Quantum algorithms use the principles of quantum mechanics, such as, for example, quantum superposition, in order to solve particular problems outperforming standard computation. They are developed for cryptography, searching, optimization, simulation, and solving large systems of linear equations. Here, we implement Grover's quantum algorithm, proposed to find an element in an unsorted list, using a single nuclear 3/2 spin carried by a Tb ion sitting in a single molecular magnet transistor. The coherent manipulation of this multilevel quantum system (qudit) is achieved by means of electric fields only...
November 3, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/29219599/error-mitigation-for-short-depth-quantum-circuits
#6
Kristan Temme, Sergey Bravyi, Jay M Gambetta
Two schemes are presented that mitigate the effect of errors and decoherence in short-depth quantum circuits. The size of the circuits for which these techniques can be applied is limited by the rate at which the errors in the computation are introduced. Near-term applications of early quantum devices, such as quantum simulations, rely on accurate estimates of expectation values to become relevant. Decoherence and gate errors lead to wrong estimates of the expectation values of observables used to evaluate the noisy circuit...
November 3, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/29219563/experimental-demonstration-of-fault-tolerant-state-preparation-with-superconducting-qubits
#7
Maika Takita, Andrew W Cross, A D Córcoles, Jerry M Chow, Jay M Gambetta
Robust quantum computation requires encoding delicate quantum information into degrees of freedom that are hard for the environment to change. Quantum encodings have been demonstrated in many physical systems by observing and correcting storage errors, but applications require not just storing information; we must accurately compute even with faulty operations. The theory of fault-tolerant quantum computing illuminates a way forward by providing a foundation and collection of techniques for limiting the spread of errors...
November 3, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/29219558/analog-quantum-error-correction-with-encoding-a-qubit-into-an-oscillator
#8
Kosuke Fukui, Akihisa Tomita, Atsushi Okamoto
To implement fault-tolerant quantum computation with continuous variables, Gottesman-Kitaev-Preskill (GKP) qubits have been recognized as an important technological element. However, the analog outcome of GKP qubits, which includes beneficial information to improve the error tolerance, has been wasted, because the GKP qubits have been treated as only discrete variables. In this Letter, we propose a hybrid quantum error correction approach that combines digital information with the analog information of the GKP qubits using a maximum-likelihood method...
November 3, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/29219550/10-qubit-entanglement-and-parallel-logic-operations-with-a-superconducting-circuit
#9
Chao Song, Kai Xu, Wuxin Liu, Chui-Ping Yang, Shi-Biao Zheng, Hui Deng, Qiwei Xie, Keqiang Huang, Qiujiang Guo, Libo Zhang, Pengfei Zhang, Da Xu, Dongning Zheng, Xiaobo Zhu, H Wang, Y-A Chen, C-Y Lu, Siyuan Han, Jian-Wei Pan
Here we report on the production and tomography of genuinely entangled Greenberger-Horne-Zeilinger states with up to ten qubits connecting to a bus resonator in a superconducting circuit, where the resonator-mediated qubit-qubit interactions are used to controllably entangle multiple qubits and to operate on different pairs of qubits in parallel. The resulting 10-qubit density matrix is probed by quantum state tomography, with a fidelity of 0.668±0.025. Our results demonstrate the largest entanglement created so far in solid-state architectures and pave the way to large-scale quantum computation...
November 3, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/29219539/irreversibility-of-asymptotic-entanglement-manipulation-under-quantum-operations-completely-preserving-positivity-of-partial-transpose
#10
Xin Wang, Runyao Duan
We demonstrate the irreversibility of asymptotic entanglement manipulation under quantum operations that completely preserve the positivity of partial transpose (PPT), resolving a major open problem in quantum information theory. Our key tool is a new efficiently computable additive lower bound for the asymptotic relative entropy of entanglement with respect to PPT states, which can be used to evaluate the entanglement cost under local operations and classical communication (LOCC). We find that for any rank-two mixed state supporting on the 3⊗3 antisymmetric subspace, the amount of distillable entanglement by PPT operations is strictly smaller than one entanglement bit (ebit) while its entanglement cost under PPT operations is exactly one ebit...
November 3, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/29219537/lattice-thermal-conductivity-of-polyethylene-molecular-crystals-from-first-principles-including-nuclear-quantum-effects
#11
Nina Shulumba, Olle Hellman, Austin J Minnich
Molecular crystals such as polyethylene are of intense interest as flexible thermal conductors, yet their intrinsic upper limits of thermal conductivity remain unknown. Here, we report a study of the vibrational properties and lattice thermal conductivity of a polyethylene molecular crystal using an ab initio approach that rigorously incorporates nuclear quantum motion and finite temperature effects. We obtain a thermal conductivity along the chain direction of around 160  W m^{-1} K^{-1} at room temperature, providing a firm upper bound for the thermal conductivity of this molecular crystal...
November 3, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/29219536/infrared-quantum-information
#12
Daniel Carney, Laurent Chaurette, Dominik Neuenfeld, Gordon Walter Semenoff
We discuss information-theoretic properties of low-energy photons and gravitons in the S matrix. Given an incoming n-particle momentum eigenstate, we demonstrate that unobserved soft photons decohere nearly all outgoing momentum superpositions of charged particles, while the universality of gravity implies that soft gravitons decohere nearly all outgoing momentum superpositions of all the hard particles. Using this decoherence, we compute the entanglement entropy of the soft bosons and show that it is infrared-finite when the leading divergences are resummed in the manner of Bloch and Nordsieck...
November 3, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/29219530/solvable-family-of-driven-dissipative-many-body-systems
#13
Michael Foss-Feig, Jeremy T Young, Victor V Albert, Alexey V Gorshkov, Mohammad F Maghrebi
Exactly solvable models have played an important role in establishing the sophisticated modern understanding of equilibrium many-body physics. Conversely, the relative scarcity of solutions for nonequilibrium models greatly limits our understanding of systems away from thermal equilibrium. We study a family of nonequilibrium models, some of which can be viewed as dissipative analogues of the transverse-field Ising model, in that an effectively classical Hamiltonian is frustrated by dissipative processes that drive the system toward states that do not commute with the Hamiltonian...
November 10, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/29219487/optimizing-the-frequency-of-quantum-error-correction
#14
Ali Abu-Nada, Ben Fortescue, Mark Byrd
A common assumption is that one applies a fault-tolerant quantum error correction (FTQEC) after every gate during quantum computing. However, it is known that this is not always optimal, since the FTQEC procedure itself can introduce errors. Here we vary the number of logical gates between FTQEC operations given that a failure of a postselection condition may cause the FTQEC to be skipped. We derive an expression for the logical error rate as a function of the error-correction frequency and find the optimal frequency for the application of the FTQEC...
November 10, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/29219485/efficient-simulation-of-quantum-error-correction-under-coherent-error-based-on-the-nonunitary-free-fermionic-formalism
#15
Yasunari Suzuki, Keisuke Fujii, Masato Koashi
In order to realize fault-tolerant quantum computation, a tight evaluation of the error threshold under practical noise models is essential. While non-Clifford noise is ubiquitous in experiments, the error threshold under non-Clifford noise cannot be efficiently treated with known approaches. We construct an efficient scheme for estimating the error threshold of the one-dimensional quantum repetition code under non-Clifford noise. To this end, we employ the nonunitary free-fermionic formalism for efficient simulation of the one-dimensional repetition code under coherent noise...
November 10, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/29219466/state-independent-uncertainty-relations-and-entanglement-detection-in-noisy-systems
#16
René Schwonnek, Lars Dammeier, Reinhard F Werner
Quantifying quantum mechanical uncertainty is vital for the increasing number of experiments that reach the uncertainty limited regime. We present a method for computing tight variance uncertainty relations, i.e., the optimal state-independent lower bound for the sum of the variances for any set of two or more measurements. The bounds come with a guaranteed error estimate, so results of preassigned accuracy can be obtained straightforwardly. Our method also works for postive-operator-valued measurements. Therefore, it can be used for detecting entanglement in noisy environments, even in cases where conventional spin squeezing criteria fail because of detector noise...
October 27, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/29219463/gaussian-boson-sampling
#17
Craig S Hamilton, Regina Kruse, Linda Sansoni, Sonja Barkhofen, Christine Silberhorn, Igor Jex
Boson sampling has emerged as a tool to explore the advantages of quantum over classical computers as it does not require universal control over the quantum system, which favors current photonic experimental platforms. Here, we introduce Gaussian Boson sampling, a classically hard-to-solve problem that uses squeezed states as a nonclassical resource. We relate the probability to measure specific photon patterns from a general Gaussian state in the Fock basis to a matrix function called the Hafnian, which answers the last remaining question of sampling from Gaussian states...
October 27, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/29219455/universal-quantum-computation-with-gapped-boundaries
#18
Iris Cong, Meng Cheng, Zhenghan Wang
This Letter discusses topological quantum computation with gapped boundaries of two-dimensional topological phases. Systematic methods are presented to encode quantum information topologically using gapped boundaries, and to perform topologically protected operations on this encoding. In particular, we introduce a new and general computational primitive of topological charge measurement and present a symmetry-protected implementation of this primitive. Throughout the Letter, a concrete physical example, the Z_{3} toric code [D(Z_{3})], is discussed...
October 27, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/29219407/ho%C3%A5-ava-gravity-is-asymptotically-free-in-2-1-dimensions
#19
Andrei O Barvinsky, Diego Blas, Mario Herrero-Valea, Sergey M Sibiryakov, Christian F Steinwachs
We compute the β functions of marginal couplings in projectable Hořava gravity in 2+1 spacetime dimensions. We show that the renormalization group flow has an asymptotically free fixed point in the ultraviolet (UV), establishing the theory as a UV-complete model with dynamical gravitational degrees of freedom. Therefore, this theory may serve as a toy model to study fundamental aspects of quantum gravity. Our results represent a step forward towards understanding the UV properties of realistic versions of Hořava gravity...
November 24, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/29219366/topological-edge-state-manifestation-of-interacting-2d-condensed-boson-lattice-systems-in-a-harmonic-trap
#20
Bogdan Galilo, Derek K K Lee, Ryan Barnett
In this Letter, it is shown that interactions can facilitate the emergence of topological edge states of quantum-degenerate bosonic systems in the presence of a harmonic potential. This effect is demonstrated with the concrete model of a hexagonal lattice populated by spin-one bosons under a synthetic gauge field. In fermionic or noninteracting systems, the presence of a harmonic trap can obscure the observation of edge states. For our system with weakly interacting bosons in the Thomas-Fermi regime, we can clearly see a topological band structure with a band gap traversed by edge states...
November 17, 2017: Physical Review Letters
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