The PSEUDODOJO: Training and grading a 85 element optimized norm-conserving pseudopotential table

NASA Astrophysics Data System (ADS)

van Setten, M. J.; Giantomassi, M.; Bousquet, E.; Verstraete, M. J.; Hamann, D. R.; Gonze, X.; Rignanese, G.-M.

2018-05-01

First-principles calculations in crystalline structures are often performed with a planewave basis set. To make the number of basis functions tractable two approximations are usually introduced: core electrons are frozen and the diverging Coulomb potential near the nucleus is replaced by a smoother expression. The norm-conserving pseudopotential was the first successful method to apply these approximations in a fully ab initio way. Later on, more efficient and more exact approaches were developed based on the ultrasoft and the projector augmented wave formalisms. These formalisms are however more complex and developing new features in these frameworks is usually more difficult than in the norm-conserving framework. Most of the existing tables of norm-conserving pseudopotentials, generated long ago, do not include the latest developments, are not systematically tested or are not designed primarily for high precision. In this paper, we present our PSEUDODOJO framework for developing and testing full tables of pseudopotentials, and demonstrate it with a new table generated with the ONCVPSP approach. The PSEUDODOJO is an open source project, building on the ABIPY package, for developing and systematically testing pseudopotentials. At present it contains 7 different batteries of tests executed with ABINIT, which are performed as a function of the energy cutoff. The results of these tests are then used to provide hints for the energy cutoff for actual production calculations. Our final set contains 141 pseudopotentials split into a standard and a stringent accuracy table. In total around 70,000 calculations were performed to test the pseudopotentials. The process of developing the final table led to new insights into the effects of both the core-valence partitioning and the non-linear core corrections on the stability, convergence, and transferability of norm-conserving pseudopotentials. The PSEUDODOJO hence provides a set of pseudopotentials and general purpose tools for further testing and development, focusing on highly accurate calculations and their use in the development of ab initio packages. The pseudopotential files are available on the PSEUDODOJO web-interface pseudo-dojo.org under the name NC (ONCVPSP) v0.4 in the psp8, UPF2, and PSML 1.1 formats. The webinterface also provides the inputs, which are compatible with the 3.3.1 and higher versions of ONCVPSP. All tests have been performed with ABINIT 8.4.

Numerical investigation of the pseudopotential lattice Boltzmann modeling of liquid-vapor for multi-phase flows

NASA Astrophysics Data System (ADS)

Nemati, Maedeh; Shateri Najaf Abady, Ali Reza; Toghraie, Davood; Karimipour, Arash

2018-01-01

The incorporation of different equations of state into single-component multiphase lattice Boltzmann model is considered in this paper. The original pseudopotential model is first detailed, and several cubic equations of state, the Redlich-Kwong, Redlich-Kwong-Soave, and Peng-Robinson are then incorporated into the lattice Boltzmann model. A comparison of the numerical simulation achievements on the basis of density ratios and spurious currents is used for presentation of the details of phase separation in these non-ideal single-component systems. The paper demonstrates that the scheme for the inter-particle interaction force term as well as the force term incorporation method matters to achieve more accurate and stable results. The velocity shifting method is demonstrated as the force term incorporation method, among many, with accuracy and stability results. Kupershtokh scheme also makes it possible to achieve large density ratio (up to 104) and to reproduce the coexistence curve with high accuracy. Significant reduction of the spurious currents at vapor-liquid interface is another observation. High-density ratio and spurious current reduction resulted from the Redlich-Kwong-Soave and Peng-Robinson EOSs, in higher accordance with the Maxwell construction results.

Spectroscopic properties of Arx-Zn and Arx-Ag+ (x = 1,2) van der Waals complexes

NASA Astrophysics Data System (ADS)

Oyedepo, Gbenga A.; Peterson, Charles; Schoendorff, George; Wilson, Angela K.

2013-03-01

Potential energy curves have been constructed using coupled cluster with singles, doubles, and perturbative triple excitations (CCSD(T)) in combination with all-electron and pseudopotential-based multiply augmented correlation consistent basis sets [m-aug-cc-pV(n + d)Z; m = singly, doubly, triply, n = D,T,Q,5]. The effect of basis set superposition error on the spectroscopic properties of Ar-Zn, Ar2-Zn, Ar-Ag+, and Ar2-Ag+ van der Waals complexes was examined. The diffuse functions of the doubly and triply augmented basis sets have been constructed using the even-tempered expansion. The a posteriori counterpoise scheme of Boys and Bernardi and its generalized variant by Valiron and Mayer has been utilized to correct for basis set superposition error (BSSE) in the calculated spectroscopic properties for diatomic and triatomic species. It is found that even at the extrapolated complete basis set limit for the energetic properties, the pseudopotential-based calculations still suffer from significant BSSE effects unlike the all-electron basis sets. This indicates that the quality of the approximations used in the design of pseudopotentials could have major impact on a seemingly valence-exclusive effect like BSSE. We confirm the experimentally determined equilibrium internuclear distance (re), binding energy (De), harmonic vibrational frequency (ωe), and C1Π ← X1Σ transition energy for ArZn and also predict the spectroscopic properties for the low-lying excited states of linear Ar2-Zn (X1Σg, 3Πg, 1Πg), Ar-Ag+ (X1Σ, 3Σ, 3Π, 3Δ, 1Σ, 1Π, 1Δ), and Ar2-Ag+ (X1Σg, 3Σg, 3Πg, 3Δg, 1Σg, 1Πg, 1Δg) complexes, using the CCSD(T) and MR-CISD + Q methods, to aid in their experimental characterizations.

G4CEP: A G4 theory modification by including pseudopotential for molecules containing first-, second- and third-row representative elements

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

Silva, Cleuton de Souza; Instituto de Ciências Exatas e Tecnologia, Universidade Federal do Amazonas, Campus de Itacoatiara, 69100-021 Itacoatiara, Amazonas; Pereira, Douglas Henrique

2016-05-28

The G4CEP composite method was developed from the respective G4 all-electron version by considering the implementation of compact effective pseudopotential (CEP). The G3/05 test set was used as reference to benchmark the adaptation by treating in this work atoms and compounds from the first and second periods of the periodic table, as well as representative elements of the third period, comprising 440 thermochemical data. G4CEP has not reached a so high level of accuracy as the G4 all-electron theory. G4CEP presented a mean absolute error around 1.09 kcal mol{sup −1}, while the original method presents a deviation corresponding to 0.83more » kcal mol{sup −1}. The similarity of the optimized molecular geometries between G4 and G4CEP indicates that the core-electron effects and basis set adjustments may be pointed out as a significant factor responsible for the large discrepancies between the pseudopotential results and the experimental data, or even that the all-electron calculations are more efficient either in its formulation or in the cancellation of errors. When the G4CEP mean absolute error (1.09 kcal mol{sup −1}) is compared to 1.29 kcal mol{sup −1} from G3CEP, it does not seem so efficient. However, while the G3CEP uncertainty is ±4.06 kcal mol{sup −1}, the G4CEP deviation is ±2.72 kcal mol{sup −1}. Therefore, the G4CEP theory is considerably more reliable than any previous combination of composite theory and pseudopotential, particularly for enthalpies of formation and electron affinities.« less

G4CEP: A G4 theory modification by including pseudopotential for molecules containing first-, second- and third-row representative elements.

PubMed

Silva, Cleuton de Souza; Pereira, Douglas Henrique; Custodio, Rogério

2016-05-28

The G4CEP composite method was developed from the respective G4 all-electron version by considering the implementation of compact effective pseudopotential (CEP). The G3/05 test set was used as reference to benchmark the adaptation by treating in this work atoms and compounds from the first and second periods of the periodic table, as well as representative elements of the third period, comprising 440 thermochemical data. G4CEP has not reached a so high level of accuracy as the G4 all-electron theory. G4CEP presented a mean absolute error around 1.09 kcal mol(-1), while the original method presents a deviation corresponding to 0.83 kcal mol(-1). The similarity of the optimized molecular geometries between G4 and G4CEP indicates that the core-electron effects and basis set adjustments may be pointed out as a significant factor responsible for the large discrepancies between the pseudopotential results and the experimental data, or even that the all-electron calculations are more efficient either in its formulation or in the cancellation of errors. When the G4CEP mean absolute error (1.09 kcal mol(-1)) is compared to 1.29 kcal mol(-1) from G3CEP, it does not seem so efficient. However, while the G3CEP uncertainty is ±4.06 kcal mol(-1), the G4CEP deviation is ±2.72 kcal mol(-1). Therefore, the G4CEP theory is considerably more reliable than any previous combination of composite theory and pseudopotential, particularly for enthalpies of formation and electron affinities.

Study on C-S and P-R EOS in pseudo-potential lattice Boltzmann model for two-phase flows

NASA Astrophysics Data System (ADS)

Peng, Yong; Mao, Yun Fei; Wang, Bo; Xie, Bo

Equations of State (EOS) is crucial in simulating multiphase flows by the pseudo-potential lattice Boltzmann method (LBM). In the present study, the Peng and Robinson (P-R) and Carnahan and Starling (C-S) EOS in the pseudo-potential LBM with Exact Difference Method (EDM) scheme for two-phase flows have been compared. Both of P-R and C-S EOS have been used to study the two-phase separation, surface tension, the maximum two-phase density ratio and spurious currents. The study shows that both of P-R and C-S EOS agree with the analytical solutions although P-R EOS may perform better. The prediction of liquid phase by P-R EOS is more accurate than that of air phase and the contrary is true for C-S EOS. Predictions by both of EOS conform with the Laplace’s law. Besides, adjustment of surface tension is achieved by adjusting T. The P-R EOS can achieve larger maximum density ratio than C-S EOS under the same τ. Besides, no matter the C-S EOS or the P-R EOS, if τ tends to 0.5, the computation is prone to numerical instability. The maximum spurious current for P-R is larger than that of C-S. The multiple-relaxation-time LBM still can improve obviously the numerical stability and can achieve larger maximum density ratio.

Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations.

PubMed

Burkatzki, M; Filippi, Claudia; Dolg, M

2008-10-28

We extend our recently published set of energy-consistent scalar-relativistic Hartree-Fock pseudopotentials by the 3d-transition metal elements, scandium through zinc. The pseudopotentials do not exhibit a singularity at the nucleus and are therefore suitable for quantum Monte Carlo (QMC) calculations. The pseudopotentials and the accompanying basis sets (VnZ with n=T,Q) are given in standard Gaussian representation and their parameter sets are presented. Coupled cluster, configuration interaction, and QMC studies are carried out for the scandium and titanium atoms and their oxides, demonstrating the good performance of the pseudopotentials. Even though the choice of pseudopotential form is motivated by QMC, these pseudopotentials can also be employed in other quantum chemical approaches.

Analysis of fcc metals fracture behaviour: Fracture behaviour of fcc metals: brittle/ductile behaviour criteria : with ab-initio, embedded atom and pseudopotential parameterization for Au, Ir and Al. analysis for Au, Ir and Al.

NASA Astrophysics Data System (ADS)

Gornostyrev, Yu. N.; Katsnelson, M. I.; Mryasov, Oleg N.; Freeman, A. J.; Trefilov, M. V.

1998-03-01

Theoretical analysis of the fracture behaviour of fcc Au, Ir and Al have been performed within various brittle/ductile criteria (BDC) with ab-initio, embedded atom (EAM), and pseudopotential parameterizations. We systematically examined several important aspects of the fracture behaviour: (i) dislocation structure, (ii) energetics of the cleavage decohesion and (iii) character of the interatomic interactions. Unit dislocation structures were analyzed within a two dimensional generalization of the Peierls-Nabarro model with restoring forces determined from ab-initio total energy calculations and found to be split with well defined highly mobile partials for all considered metals. We find from ab-initio and pseudopotential that in contrast with most of fcc metals, cleavage decohesion curve for Al appreciably differs from UBER relation. Finally, using ab-initio, EAM and pseudopotential parameterizations, we demonstrate that (i) Au (as a typical example of a ductile metal) is well described within existing BDC's, (ii) anomalous cleavage-like crack propagation of Ir is driven predominantly by it's high elastic modulus and (iii) Al is not described within BDC due to it's long-range interatomic interactions (and hence requires adjustments of the brittle/ductile criteria).

Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations

NASA Astrophysics Data System (ADS)

Al-Saidi, W. A.; Walter, E. J.; Rappe, A. M.

2008-02-01

We report Hartree-Fock (HF)-based pseudopotentials suitable for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials are finite at the origin and exhibit rapid convergence in a plane-wave basis; the optimized pseudopotential method [A. M. Rappe , Phys. Rev. B 41, 1227 (1990)] improves plane-wave convergence. Norm-conserving HF pseudopotentials are found to develop long-range non-Coulombic behavior which does not decay faster than 1/r , and is nonlocal. This behavior, which stems from the nonlocality of the exchange potential, is remedied using a recently developed self-consistent procedure [J. R. Trail and R. J. Needs, J. Chem. Phys. 122, 014112 (2005)]. The resulting pseudopotentials slightly violate the norm conservation of the core charge. We calculated several atomic properties using these pseudopotentials, and the results are in good agreement with all-electron HF values. The dissociation energies, equilibrium bond lengths, and frequencies of vibration of several dimers obtained with these HF pseudopotentials and plane waves are also in good agreement with all-electron results.

Approximate treatment of semicore states in GW calculations with application to Au clusters.

PubMed

Xian, Jiawei; Baroni, Stefano; Umari, P

2014-03-28

We address the treatment of transition metal atoms in GW electronic-structure calculations within the plane-wave pseudo-potential formalism. The contributions of s and p semi-core electrons to the self-energy, which are essential to grant an acceptable accuracy, are dealt with using a recently proposed scheme whereby the exchange components are treated exactly at the G0W0 level, whereas a suitable approximation to the correlation components is devised. This scheme is benchmarked for small gold nano-clusters, resulting in ionization potentials, electron affinities, and density of states in very good agreement with those obtained from calculations where s and p semicore states are treated as valence orbitals, and allowing us to apply this same scheme to clusters of intermediate size, Au20 and Au32, that would be otherwise very difficult to deal with.

Approximate treatment of semicore states in GW calculations with application to Au clusters

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

Xian, Jiawei; Baroni, Stefano; CNR-IOM Democritos, Theory-Elettra group, Trieste

We address the treatment of transition metal atoms in GW electronic-structure calculations within the plane-wave pseudo-potential formalism. The contributions of s and p semi-core electrons to the self-energy, which are essential to grant an acceptable accuracy, are dealt with using a recently proposed scheme whereby the exchange components are treated exactly at the G{sub 0}W{sub 0} level, whereas a suitable approximation to the correlation components is devised. This scheme is benchmarked for small gold nano-clusters, resulting in ionization potentials, electron affinities, and density of states in very good agreement with those obtained from calculations where s and p semicore statesmore » are treated as valence orbitals, and allowing us to apply this same scheme to clusters of intermediate size, Au{sub 20} and Au{sub 32}, that would be otherwise very difficult to deal with.« less

Shape and energy consistent pseudopotentials for correlated electron systems

PubMed Central

Needs, R. J.

2017-01-01

A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy consistent correlated electron pseudopotentials (eCEPPs) are constructed for H, Li–F, Sc–Fe, and Cu. Their accuracy is quantified by comparing the relaxed molecular geometries and dissociation energies which they provide with all electron results, with all quantities evaluated using coupled cluster singles, doubles, and triples calculations. Errors inherent in the pseudopotentials are also compared with those arising from a number of approximations commonly used with pseudopotentials. The eCEPPs provide a significant improvement in optimised geometries and dissociation energies for small molecules, with errors for the latter being an order-of-magnitude smaller than for Hartree-Fock-based pseudopotentials available in the literature. Gaussian basis sets are optimised for use with these pseudopotentials. PMID:28571391

Generating multi-photon W-like states for perfect quantum teleportation and superdense coding

NASA Astrophysics Data System (ADS)

Li, Ke; Kong, Fan-Zhen; Yang, Ming; Ozaydin, Fatih; Yang, Qing; Cao, Zhuo-Liang

2016-08-01

An interesting aspect of multipartite entanglement is that for perfect teleportation and superdense coding, not the maximally entangled W states but a special class of non-maximally entangled W-like states are required. Therefore, efficient preparation of such W-like states is of great importance in quantum communications, which has not been studied as much as the preparation of W states. In this paper, we propose a simple optical scheme for efficient preparation of large-scale polarization-based entangled W-like states by fusing two W-like states or expanding a W-like state with an ancilla photon. Our scheme can also generate large-scale W states by fusing or expanding W or even W-like states. The cost analysis shows that in generating large-scale W states, the fusion mechanism achieves a higher efficiency with non-maximally entangled W-like states than maximally entangled W states. Our scheme can also start fusion or expansion with Bell states, and it is composed of a polarization-dependent beam splitter, two polarizing beam splitters and photon detectors. Requiring no ancilla photon or controlled gate to operate, our scheme can be realized with the current photonics technology and we believe it enable advances in quantum teleportation and superdense coding in multipartite settings.

A quantum-mechanics molecular-mechanics scheme for extended systems

NASA Astrophysics Data System (ADS)

Hunt, Diego; Sanchez, Veronica M.; Scherlis, Damián A.

2016-08-01

We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation the MM atoms are considered as additional QM ions having fractional charges of either sign, which provides conceptual and computational simplicity by exploiting the machinery already existing in planewave codes to deal with electrostatics in periodic boundary conditions. With this strategy, both the QM and MM regions are contained in the same supercell, which determines the periodicity for the whole system. Thus, while this method is not meant to compete with non-periodic QM-MM schemes able to handle extremely large but finite MM regions, it is shown that for periodic systems of a few hundred atoms, our approach provides substantial savings in computational times by treating classically a fraction of the particles. The performance and accuracy of the method is assessed through the study of energetic, structural, and dynamical aspects of the water dimer and of the aqueous bulk phase. Finally, the QM-MM scheme is applied to the computation of the vibrational spectra of water layers adsorbed at the TiO2 anatase (1 0 1) solid-liquid interface. This investigation suggests that the inclusion of a second monolayer of H2O molecules is sufficient to induce on the first adsorbed layer, a vibrational dynamics similar to that taking place in the presence of an aqueous environment. The present QM-MM scheme appears as a very interesting tool to efficiently perform molecular dynamics simulations of complex condensed matter systems, from solutions to nanoconfined fluids to different kind of interfaces.

A quantum-mechanics molecular-mechanics scheme for extended systems.

PubMed

Hunt, Diego; Sanchez, Veronica M; Scherlis, Damián A

2016-08-24

We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation the MM atoms are considered as additional QM ions having fractional charges of either sign, which provides conceptual and computational simplicity by exploiting the machinery already existing in planewave codes to deal with electrostatics in periodic boundary conditions. With this strategy, both the QM and MM regions are contained in the same supercell, which determines the periodicity for the whole system. Thus, while this method is not meant to compete with non-periodic QM-MM schemes able to handle extremely large but finite MM regions, it is shown that for periodic systems of a few hundred atoms, our approach provides substantial savings in computational times by treating classically a fraction of the particles. The performance and accuracy of the method is assessed through the study of energetic, structural, and dynamical aspects of the water dimer and of the aqueous bulk phase. Finally, the QM-MM scheme is applied to the computation of the vibrational spectra of water layers adsorbed at the TiO2 anatase (1 0 1) solid-liquid interface. This investigation suggests that the inclusion of a second monolayer of H2O molecules is sufficient to induce on the first adsorbed layer, a vibrational dynamics similar to that taking place in the presence of an aqueous environment. The present QM-MM scheme appears as a very interesting tool to efficiently perform molecular dynamics simulations of complex condensed matter systems, from solutions to nanoconfined fluids to different kind of interfaces.

Band structure and phonon properties of lithium fluoride at high pressure

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

Panchal, J. M., E-mail: amitjignesh@yahoo.co.in; Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat; Joshi, Mitesh

2016-05-23

High pressure structural and electronic properties of Lithium Fluoride (LiF) have been studied by employing an ab-initio pseudopotential method and a linear response scheme within the density functional theory (DFT) in conjunction with quasi harmonic Debye model. The band structure and electronic density of states conforms that the LiF is stable and is having insulator behavior at ambient as well as at high pressure up to 1 Mbar. Conclusions based on Band structure, phonon dispersion and phonon density of states are outlined.

Revised Chapman-Enskog analysis for a class of forcing schemes in the lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Li, Q.; Zhou, P.; Yan, H. J.

2016-10-01

In the lattice Boltzmann (LB) method, the forcing scheme, which is used to incorporate an external or internal force into the LB equation, plays an important role. It determines whether the force of the system is correctly implemented in an LB model and affects the numerical accuracy. In this paper we aim to clarify a critical issue about the Chapman-Enskog analysis for a class of forcing schemes in the LB method in which the velocity in the equilibrium density distribution function is given by u =∑αeαfα / ρ , while the actual fluid velocity is defined as u ̂=u +δtF / (2 ρ ) . It is shown that the usual Chapman-Enskog analysis for this class of forcing schemes should be revised so as to derive the actual macroscopic equations recovered from these forcing schemes. Three forcing schemes belonging to the above class are analyzed, among which Wagner's forcing scheme [A. J. Wagner, Phys. Rev. E 74, 056703 (2006), 10.1103/PhysRevE.74.056703] is shown to be capable of reproducing the correct macroscopic equations. The theoretical analyses are examined and demonstrated with two numerical tests, including the simulation of Womersley flow and the modeling of flat and circular interfaces by the pseudopotential multiphase LB model.

Pseudopotential Method for Higher Partial Wave Scattering

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

Idziaszek, Zbigniew; Centrum Fizyki Teoretycznej, Polska Akademia Nauk, 02-668 Warsaw; Calarco, Tommaso

2006-01-13

We present a zero-range pseudopotential applicable for all partial wave interactions between neutral atoms. For p and d waves, we derive effective pseudopotentials, which are useful for problems involving anisotropic external potentials. Finally, we consider two nontrivial applications of the p-wave pseudopotential: we solve analytically the problem of two interacting spin-polarized fermions confined in a harmonic trap, and we analyze the scattering of p-wave interacting particles in a quasi-two-dimensional system.

Optimized norm-conserving Hartree-Fock pseudopotentials

NASA Astrophysics Data System (ADS)

Walter, Eric J.; Al-Saidi, Wissam A.

2006-03-01

We report soft Hartree-Fock based pseudopotentials obtained using the optimized pseudopotential method. The spurious long range tail due to the non locality of the exchange potential is removed using a self-consistent damping mechanism as employed in exact exchange and recent Hartree-Fock pseudopotentials. The binding energies of several dimers computed using these pseudopotentials within a planewave Hartree-Fock code show good agreement with all-electron results. A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B 41, 1227 (1990). E. Engel, A. Höck, R. N. Schmid, R. M. Dreizler, and N. Chetty, Phys. Rev. B 64, 125111 (2001). J.R. Trail and R. J. Needs, J. Chem. Phys. 122, 014112 (2005).

Facile Synthesis of Novel Redox-Mediator-free Direct Z-Scheme CaIn2S4 Marigold-Flower-like/TiO2 Photocatalysts with Superior Photocatalytic Efficiency.

PubMed

Jo, Wan-Kuen; Sivakumar Natarajan, Thillai

2015-08-12

Novel redox-mediator-free direct Z-scheme CaIn2S4 marigold-flower-like/TiO2 (CIS/TNP) photocatalysts with different CaIn2S4 weight percentages were synthesized using a facile wet-impregnation method. Uniform hierarchical marigold-flower-like CaIn2S4 (CIS) microspheres were synthesized using a hydrothermal method. Field-emission scanning electron microscopy and transmission electron microscopy analyses suggested that the formation and aggregation of nanoparticles, followed by the growth of petals or sheets and their subsequent self-assembly, led to the formation of the uniform hierarchical marigold-flower-like CIS structures. The photocatalytic degradation efficiency of the direct Z-scheme CIS/TNP photocatalysts was evaluated through the degradation of the pharmaceutical compounds isoniazid (ISN) and metronidazole (MTZ). The direct Z-scheme CaIn2S4 marigold-flower-like/TiO2 (1%-CIS/TNP) photocatalyst showed enhanced performance in the ISN (71.9%) and MTZ (86.5%) photocatalytic degradations as compared to composites with different CaIn2S4 contents or the individual TiO2 and CaIn2S4. A possible enhancement mechanism based on the Z-scheme formed between the CIS and TNP for the improved photocatalytic efficiency was also proposed. The recombination rate of the photoinduced charge carriers was significantly suppressed for the direct Z-scheme CIS/TNP photocatalyst, which was confirmed by photoluminescence analysis. Radical-trapping studies revealed that photogenerated holes (h+), •OH, and O2•- are the primary active species, and suggested that the enhanced photocatalytic efficiency of the 1%-CIS/TNP follows the Z-scheme mechanism for transferring the charge carriers. It was further confirmed by hydroxyl (•OH) radical determination via fluorescence techniques revealed that higher concentration of •OH radical were formed over 1%-CIS/TNP than over bare CIS and TNP. The separation of the charge carriers was further confirmed using photocurrent and electron spin resonance measurements. Kinetic and chemical oxygen demand analyses were performed to confirm the ISN and MTZ degradation. The results demonstrated that the direct Z-scheme CIS/TNP photocatalyst shows superior decomposition efficiency for the degradation of these pharmaceuticals under the given reaction conditions.

Efficient DFT+U calculations of ballistic electron transport: Application to Au monatomic chains with a CO impurity

NASA Astrophysics Data System (ADS)

Sclauzero, Gabriele; Dal Corso, Andrea

2013-02-01

An efficient method for computing the Landauer-Büttiker conductance of an open quantum system within DFT+U is presented. The Hubbard potential is included in electronic-structure and transport calculations as a simple renormalization of the nonlocal pseudopotential coefficients by restricting the integration for the onsite occupations within the cutoff spheres of the pseudopotential. We apply the methodology to the case of an Au monatomic chain in the presence of a CO molecule adsorbed on it. We show that the Hubbard U correction removes the spurious magnetization in the pristine Au chain at the equilibrium spacing, as well as the unphysical contribution of d electrons to the conductance, resulting in a single (spin-degenerate) transmission channel and a more realistic conductance of 1G0. We find that the conductance reduction due to CO adsorption is much larger for the atop site than for the bridge site, so that the general picture of electron transport in stretched Au chains given by the local density approximation remains valid at the equilibrium Au-Au spacing within DFT+U.

High pressure study on layered nitride superconductors

NASA Astrophysics Data System (ADS)

Taguchi, Y.; Hisakabe, M.; Ohishi, Y.; Yamanaka, S.; Iwasa, Y.

2004-03-01

Pressure dependence of critical temperature, lattice constant, and phonon frequency has been investigated for layered nitride superconductors, Li_0.5(THF)_yHfNCl and ZrNCl_0.7. The data have been analyzed in terms of MacMillan's theory, and electron-phonon coupling constant λ (=1.3), Coulomb pseudopotential μ^* (=0.31), and relevant phonon frequency (=630 cm-1) have been extracted. The obtained value of λ exceeds 1 in contrast with previous experimental and theoretical results. The present result indicates that, if the superconductivity is within a MacMillan scheme, it is mediated by high frequency phonons in a strong coupling regime.

Pseudopotential for ab initio calculations of uranium compounds

NASA Astrophysics Data System (ADS)

Smirnov, G. S.; Pisarev, V. V.; Stegailov, V. V.

2018-01-01

The density functional theory (DFT) is a research tool of the highest importance for electronic structure calculations. It is often the only affordable method for ab initio calculations of complex materials. The pseudopotential approach allows reducing the total number of electrons in the model that speeds up calculations. However, there is a lack of pseudopotentials for heavy elements suitable for condensed matter DFT models. In this work, we present a pseudopotential for uranium developed in the Goedecker-Teter-Hutter form. Its accuracy is illustrated using several molecular and solid-state calculations.

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

Rakhecha, Shalu, E-mail: shalurakhecha@yahoo.com; Vyas, P. R.; Gohel, V. B.

In the present communication, we have computed static and dynamic properties (binding energy-E, bulk modulus-B and second moment- ) as well as first order pressure induced phase transition (FCC-BCC) using local form of pseudopotential for Calcium and Strontium. The form of pseudopotential used for the computation is directly extracted from Generalized Pseudopotential Theory (GPT) which contains three parameters (r{sub c}, r{sub d} and β). We have suggested a simple method using which pseudopotential is determined by single parameter (β). Our computed results for binding energy and bulk modulii are in excellent agreement with experimental findings and are better than othermore » theoretical results. The present study confirms that s-d hybridization is accounted properly in the presently used pseudopotential and can be extended for the study of lattice mechanical properties of these metals.« less

An investigation of impurity centers in semiconductors of variable composition. Part 1: General theory and some applications

NASA Technical Reports Server (NTRS)

Vonroos, O. H.

1982-01-01

A theory of deep point defects imbedded in otherwise perfect semiconductor crystals is developed with the aid of pseudopotentials. The dominant short-range forces engendered by the impurity are sufficiently weakened in all cases where the cancellation theorem of the pseudopotential formalism is operative. Thus, effective-mass-like equations exhibiting local effective potentials derived from nonlocal pseudopotentials are shown to be valid for a large class of defects. A two-band secular determinant for the energy eigenvalues of deep defects is also derived from the set of integral equations which corresponds to the set of differential equations of the effective-mass type. Subsequently, the theory in its simplest form, is applied to the system Al(x)Ga(1-x)As:Se. It is shown that the one-electron donor level of Se within the forbidden gap of Al(x)Ga(1-x)As as a function of the AlAs mole fraction x reaches its maximum of about 300 meV (as measured from the conduction band edge) at the cross-over from the direct to the indirect band-gap at x = 0.44 in agreement with experiments.

RNA-LIM: a novel procedure for analyzing protein/single-stranded RNA propensity data with concomitant estimation of interface structure.

PubMed

Hall, Damien; Li, Songling; Yamashita, Kazuo; Azuma, Ryuzo; Carver, John A; Standley, Daron M

2015-03-01

RNA-LIM is a procedure that can analyze various pseudo-potentials describing the affinity between single-stranded RNA (ssRNA) ribonucleotides and surface amino acids to produce a coarse-grained estimate of the structure of the ssRNA at the protein interface. The search algorithm works by evolving an ssRNA chain, of known sequence, as a series of walks between fixed sites on a protein surface. Optimal routes are found by application of a set of minimal "limiting" restraints derived jointly from (i) selective sampling of the ribonucleotide amino acid affinity pseudo-potential data, (ii) limited surface path exploration by prior determination of surface arc lengths, and (iii) RNA structural specification obtained from a statistical potential gathered from a library of experimentally determined ssRNA structures. We describe the general approach using a NAST (Nucleic Acid Simulation Tool)-like approximation of the ssRNA chain and a generalized pseudo-potential reflecting the location of nucleic acid binding residues. Minimum and maximum performance indicators of the methodology are established using both synthetic data, for which the pseudo-potential defining nucleic acid binding affinity is systematically degraded, and a representative real case, where the RNA binding sites are predicted by the amplified antisense RNA (aaRNA) method. Some potential uses and extensions of the routine are discussed. RNA-LIM analysis programs along with detailed instructions for their use are available on request from the authors. Crown Copyright © 2014. Published by Elsevier Inc. All rights reserved.

Thomas-Fermi simulations of dense plasmas without pseudopotentials

NASA Astrophysics Data System (ADS)

Starrett, C. E.

2017-07-01

The Thomas-Fermi model for warm and hot dense matter is widely used to predict material properties such as the equation of state. However, for practical reasons current implementations use pseudopotentials for the electron-nucleus interaction instead of the bare Coulomb potential. This complicates the calculation and quantities such as free energy cannot be converged with respect to the pseudopotential parameters. We present a method that retains the bare Coulomb potential for the electron-nucleus interaction and does not use pseudopotentials. We demonstrate that accurate free energies are obtained by checking variational consistency. Examples for aluminum and iron plasmas are presented.

Test of parameter-free local pseudopotential for the study of dynamical elastic constants - Cu as a prototype

NASA Astrophysics Data System (ADS)

Bhatia, K. G.; Vyas, S. M.; Patel, A. B.; Bhatt, N. K.; Vyas, P. R.; Gohel, V. B.

2018-05-01

Using parameter-free (first principles local) pseudopotential, in the present communication we have calculated dynamical elastic constants (C11, C12 and C44), bulk modulus (B), shear modulus (µp), Young's modulus (Y) and Poisson's ratio (σ) in long wavelength limit. Our computed results are well agreed for C44 and B with experiment and with other theoretical results obtained within framework of second order perturbation pseudopotential theory. From the present study we conclude that pseudopotential used contain s-p hybridization and no extra term is required to account core-core repulsion.

Tag-KEM from Set Partial Domain One-Way Permutations

NASA Astrophysics Data System (ADS)

Abe, Masayuki; Cui, Yang; Imai, Hideki; Kurosawa, Kaoru

Recently a framework called Tag-KEM/DEM was introduced to construct efficient hybrid encryption schemes. Although it is known that generic encode-then-encrypt construction of chosen ciphertext secure public-key encryption also applies to secure Tag-KEM construction and some known encoding method like OAEP can be used for this purpose, it is worth pursuing more efficient encoding method dedicated for Tag-KEM construction. This paper proposes an encoding method that yields efficient Tag-KEM schemes when combined with set partial one-way permutations such as RSA and Rabin's encryption scheme. To our knowledge, this leads to the most practical hybrid encryption scheme of this type. We also present an efficient Tag-KEM which is CCA-secure under general factoring assumption rather than Blum factoring assumption.

Why I Love Pseudopotentials

NASA Astrophysics Data System (ADS)

Kleinman, Leonard

2001-03-01

The history of pseudopotentials from 1934 to the present time will be discussed. The speaker's personal involvement will be described but not to the neglect of the many others who have made huge contributions to the field. We end with the question, 'Is it possible that pseudopotential calculations could be more accurate than those made using the full potential augmented plane wave method?'.

Orbital-Dependent-Functionals within Density Functional Theory: Methodology and Applications

NASA Astrophysics Data System (ADS)

Makmal, Adi

I have designed and implemented a new numerical scheme for solving Kohn-Sham (KS) equations for diatomic systems, together with a full solution of the OEP equation. The equations are solved on a real-space prolate spheroidal coordinate grid, such that all the system's electrons are taken into account. The OEP equation is solved via the S-iteration scheme. This newly developed software package is called DARSEC (DiAtomic Real-Space Electronic structure Calculations). It involves no approximation except for the one inherent in the XC functional. Thus it is especially suitable for examining new functionals of any kind, and ODFs in particular. It is also an ideal tool for assessing the validity of commonly used approximations, for the same reasons. One case for which this uniqueness of DARSEC was exploited in this thesis is the examination of the validity of the pseudopotential approximation for KS gaps that are calculated with EXX OEP (xOEP). Before this study, use of the pseudopotential approximation in such calculations was called into question. I have shown that KS gaps obtained with pseudopotentials that have been constructed in a manner consistent with the exact-exchange functional agree with the all-electron results (i.e. without the pseudopotential approximation), for the cases studied. This confirmed the reliability of the pseudopotential approximation for ODFs such as EXX. Explicit density-dependent XC functionals traditionally fail to obtain atomization-energy as well as charge-dissociation curves that are, at least qualitatively, correct for diatomic systems. On the other hand, Hartree-Fock (HF) theory encounters no such problem. Hence, an additional goal of this research was to study the performances of the EXX functional (being the DFT counterpart of HF) in describing binding energies and charge dissociations for stretched diatomic molecules. Moreover, I wanted to investigate the special features of the resulting single and local EXX KS potential, as opposed to the non-local orbital specific HF potentials. I asked the following questions: Is it at all possible to obtain correct binding energy curves and charge dissociation curves with the local exact-exchange KS potential? What are the main features of such a local KS potential? And how are they related to the spatial shapes of the KS orbitals? To answer these questions, I calculated the electronic structures of highly stretched H2, HF and LiF molecules with EXX, using the Krieger, Li, and Iafrate (KLI) scheme. All calculations were done with DARSEC, whose coordinate system is highly suitable for calculating such stretched diatomic molecules. By examining several electronic configurations in a systematic manner, low energy ones were identified, and qualitatively correct binding-energy curves were obtained. For the LiF molecule a qualitatively correct charge separation curve was also achieved. Once the local EXX KLI potential was obtained for highly stretched diatomic systems, I could study its properties. Specifically, I have identified and demonstrated the following features: (a) The location and size of a constant shift in the potential and its relation to orbital spatial shapes; (b) The dependence of the shift's position on the inter-atomic separation length; (c) The existence of multiple constant shifts of the same kind; (d) The relation between the eigenvalues of the highly stretched diatomic system and the corresponding eigenvalues of the separated atoms - and how this relation is correlated with the asymptotic shift of the local potential. Understanding this unique combination of features sheds light on the mechanism with which the EXX potential enforces the correct charge dissociation. Last, a study on a novel ODF was initiated. The new ODF, suggested by Stephan Kummel, has a local function that mixes a fraction of EXX with a complementary fraction of exchange of the homogenous electronic gas (LDA), where a different fraction is assigned for each point in space. To derive the corresponding potential, the functional derivative of the new energy expression with respect to the KS orbitals was analytically derived. The new energy and potential expressions were implemented into DARSEC, and preliminary examinations were carried out. (Abstract shortened by UMI.)

Pseudopotentials for quantum Monte Carlo studies of transition metal oxides

DOE PAGES

Krogel, Jaron T.; Santana Palacio, Juan A.; Reboredo, Fernando A.

2016-02-22

Quantum Monte Carlo (QMC) calculations of transition metal oxides are partially limited by the availability of high-quality pseudopotentials that are both accurate in QMC and compatible with major plane-wave electronic structure codes. We have generated a set of neon-core pseudopotentials with small cutoff radii for the early transition metal elements Sc to Zn within the local density approximation of density functional theory. The pseudopotentials have been directly tested for accuracy within QMC by calculating the first through fourth ionization potentials of the isolated transition metal (M) atoms and the binding curve of each M-O dimer. We find the ionization potentialsmore » to be accurate to 0.16(1) eV, on average, relative to experiment. The equilibrium bond lengths of the dimers are within 0.5(1)% of experimental values, on average, and the binding energies are also typically accurate to 0.18(3) eV. The level of accuracy we find for atoms and dimers is comparable to what has recently been observed for bulk metals and oxides using the same pseudopotentials. Our QMC pseudopotential results compare well with the findings of previous QMC studies and benchmark quantum chemical calculations.« less

First-principles calculations for elastic properties of OsB 2 under pressure

NASA Astrophysics Data System (ADS)

Yang, Jun-Wei; Chen, Xiang-Rong; Luo, Fen; Ji, Guang-Fu

2009-11-01

The structure, elastic properties and elastic anisotropy of orthorhombic OsB 2 are investigated by density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation (GGA) as well as local density approximation (LDA). The obtained structural parameters, elastic constants, elastic anisotropy and Debye temperature for OsB 2 under pressure are consistent with the available experimental data and other theoretical results. It is found that the elastic constants, bulk modulus and Debye temperature of OsB 2 tend to increase with increasing pressure. It is predicted that OsB 2 is not a superhard material from our calculations.

Concentration of small ring structures in vitreous silica from a first-principles analysis of the Raman spectrum.

PubMed

Umari, P; Gonze, Xavier; Pasquarello, Alfredo

2003-01-17

Using a first-principles approach, we calculate Raman spectra for a model structure of vitreous silica. We develop a perturbational method for calculating the dielectric tensor in an ultrasoft pseudopotential scheme and obtain Raman coupling tensors by finite differences with respect to atomic displacements. For frequencies below 1000 cm(-1), the parallel-polarized Raman spectrum of vitreous silica is dominated by oxygen bending motions, showing a strong sensitivity to the intermediate range structure. By modeling the Raman coupling, we derive estimates for the concentrations of three- and four-membered rings from the experimental intensities of the Raman defect lines.

Structural, electronic and vibrational properties of lanthanide monophosphide at high pressure

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

Panchal, J. M., E-mail: amitjignesh@yahoo.co.in; Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat; Joshi, Mitesh

2016-05-06

A first-principles plane wave self-consistent method with the ultra-soft-pseudopotential scheme in the framework of the density functional theory (DFT) is performed to study structural, electronic and vibrational properties of LaP for Rock-salt (NaCl/Bl) and Cesium-chloride (CsCl/B2) phases. The instability of Rock-salt (NaCl/Bl) phases around the transition is discussed. Conclusions based on electronic energy band structure, density of state, phonon dispersion and phonon density of states in both phases are outlined. The calculated results are consistence and confirm the successful applicability of quasi-harmonic phonon theory for structural instability studies for the alloys.

Density Functional O(N) Calculations

NASA Astrophysics Data System (ADS)

Ordejón, Pablo

1998-03-01

We have developed a scheme for performing Density Functional Theory calculations with O(N) scaling.(P. Ordejón, E. Artacho and J. M. Soler, Phys. Rev. B, 53), 10441 (1996) The method uses arbitrarily flexible and complete Atomic Orbitals (AO) basis sets. This gives a wide range of choice, from extremely fast calculations with minimal basis sets, to greatly accurate calculations with complete sets. The size-efficiency of AO bases, together with the O(N) scaling of the algorithm, allow the application of the method to systems with many hundreds of atoms, in single processor workstations. I will present the SIESTA code,(D. Sanchez-Portal, P. Ordejón, E. Artacho and J. M. Soler, Int. J. Quantum Chem., 65), 453 (1997) in which the method is implemented, with several LDA, LSD and GGA functionals available, and using norm-conserving, non-local pseudopotentials (in the Kleinman-Bylander form) to eliminate the core electrons. The calculation of static properties such as energies, forces, pressure, stress and magnetic moments, as well as molecular dynamics (MD) simulations capabilities (including variable cell shape, constant temperature and constant pressure MD) are fully implemented. I will also show examples of the accuracy of the method, and applications to large-scale materials and biomolecular systems.

Improving multivariate Horner schemes with Monte Carlo tree search

NASA Astrophysics Data System (ADS)

Kuipers, J.; Plaat, A.; Vermaseren, J. A. M.; van den Herik, H. J.

2013-11-01

Optimizing the cost of evaluating a polynomial is a classic problem in computer science. For polynomials in one variable, Horner's method provides a scheme for producing a computationally efficient form. For multivariate polynomials it is possible to generalize Horner's method, but this leaves freedom in the order of the variables. Traditionally, greedy schemes like most-occurring variable first are used. This simple textbook algorithm has given remarkably efficient results. Finding better algorithms has proved difficult. In trying to improve upon the greedy scheme we have implemented Monte Carlo tree search, a recent search method from the field of artificial intelligence. This results in better Horner schemes and reduces the cost of evaluating polynomials, sometimes by factors up to two.

An Efficient Searchable Encryption Against Keyword Guessing Attacks for Sharable Electronic Medical Records in Cloud-based System.

PubMed

Wu, Yilun; Lu, Xicheng; Su, Jinshu; Chen, Peixin

2016-12-01

Preserving the privacy of electronic medical records (EMRs) is extremely important especially when medical systems adopt cloud services to store patients' electronic medical records. Considering both the privacy and the utilization of EMRs, some medical systems apply searchable encryption to encrypt EMRs and enable authorized users to search over these encrypted records. Since individuals would like to share their EMRs with multiple persons, how to design an efficient searchable encryption for sharable EMRs is still a very challenge work. In this paper, we propose a cost-efficient secure channel free searchable encryption (SCF-PEKS) scheme for sharable EMRs. Comparing with existing SCF-PEKS solutions, our scheme reduces the storage overhead and achieves better computation performance. Moreover, our scheme can guard against keyword guessing attack, which is neglected by most of the existing schemes. Finally, we implement both our scheme and a latest medical-based scheme to evaluate the performance. The evaluation results show that our scheme performs much better performance than the latest one for sharable EMRs.

The PSML format and library for norm-conserving pseudopotential data curation and interoperability

NASA Astrophysics Data System (ADS)

García, Alberto; Verstraete, Matthieu J.; Pouillon, Yann; Junquera, Javier

2018-06-01

Norm-conserving pseudopotentials are used by a significant number of electronic-structure packages, but the practical differences among codes in the handling of the associated data hinder their interoperability and make it difficult to compare their results. At the same time, existing formats lack provenance data, which makes it difficult to track and document computational workflows. To address these problems, we first propose a file format (PSML) that maps the basic concepts of the norm-conserving pseudopotential domain in a flexible form and supports the inclusion of provenance information and other important metadata. Second, we provide a software library (libPSML) that can be used by electronic structure codes to transparently extract the information in the file and adapt it to their own data structures, or to create converters for other formats. Support for the new file format has been already implemented in several pseudopotential generator programs (including ATOM and ONCVPSP), and the library has been linked with SIESTA and ABINIT, allowing them to work with the same pseudopotential operator (with the same local part and fully non-local projectors) thus easing the comparison of their results for the structural and electronic properties, as shown for several example systems. This methodology can be easily transferred to any other package that uses norm-conserving pseudopotentials, and offers a proof-of-concept for a general approach to interoperability.

The comparison of approaches to the solid-state NMR-based structural refinement of vitamin B1 hydrochloride and of its monohydrate

NASA Astrophysics Data System (ADS)

Czernek, Jiří; Pawlak, Tomasz; Potrzebowski, Marek J.; Brus, Jiří

2013-01-01

The 13C and 15N CPMAS SSNMR measurements were accompanied by the proper theoretical description of the solid-phase environment, as provided by the density functional theory in the pseudopotential plane-wave scheme, and employed in refining the atomic coordinates of the crystal structures of thiamine chloride hydrochloride and of its monohydrate. Thus, using the DFT functionals PBE, PW91 and RPBE, the SSNMR-consistent solid-phase structures of these compounds are derived from the geometrical optimization, which is followed by an assessment of the fits of the GIPAW-predicted values of the chemical shielding parameters to their experimental counterparts.

Photoionization and pseudopotentials

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

Costa, Romarly F. da; Lima, Marco A.P.; Ferreira, Luiz G.

2003-05-01

Transferability of norm-conserving pseudopotentials to low-energy electron-molecule scattering processes has been very successful [Bettega et al., Phys. Rev. A 47, 1111 (1993)]. In this paper we discuss the possibility of using effective potentials in calculations of valence electrons photoionization cross sections. Through atomic targets, we illustrate that pseudopotentials can be optimized to give cross sections in good agreement with all-electron calculations. The present work represents a first step towards more elaborate computer programs for photoionization of molecular targets containing heavy atoms.

Scalable real space pseudopotential density functional codes for materials in the exascale regime

NASA Astrophysics Data System (ADS)

Lena, Charles; Chelikowsky, James; Schofield, Grady; Biller, Ariel; Kronik, Leeor; Saad, Yousef; Deslippe, Jack

Real-space pseudopotential density functional theory has proven to be an efficient method for computing the properties of matter in many different states and geometries, including liquids, wires, slabs, and clusters with and without spin polarization. Fully self-consistent solutions using this approach have been routinely obtained for systems with thousands of atoms. Yet, there are many systems of notable larger sizes where quantum mechanical accuracy is desired, but scalability proves to be a hindrance. Such systems include large biological molecules, complex nanostructures, or mismatched interfaces. We will present an overview of our new massively parallel algorithms, which offer improved scalability in preparation for exascale supercomputing. We will illustrate these algorithms by considering the electronic structure of a Si nanocrystal exceeding 104 atoms. Support provided by the SciDAC program, Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences. Grant Numbers DE-SC0008877 (Austin) and DE-FG02-12ER4 (Berkeley).

Fully relativistic pseudopotential formalism under an atomic orbital basis: spin-orbit splittings and magnetic anisotropies.

PubMed

Cuadrado, R; Cerdá, J I

2012-02-29

We present an efficient implementation of the spin-orbit coupling within the density functional theory based SIESTA code (2002 J. Phys.: Condens. Matter 14 2745) using the fully relativistic and totally separable pseudopotential formalism of Hemstreet et al (1993 Phys. Rev. B 47 4238). First, we obtain the spin-orbit splittings for several systems ranging from isolated atoms to bulk metals and semiconductors as well as the Au(111) surface state. Next, and after extensive tests on the accuracy of the formalism, we also demonstrate its capability to yield reliable values for the magnetic anisotropy energy in magnetic systems. In particular, we focus on the L1(0) binary alloys and on two large molecules: Mn(6)O(2)(H -sao)(6)(O(2)CH)(2)(CH(3)OH)(4) and Co(4)(hmp)(4)(CH(3)OH)(4)Cl(4). In all cases our calculated anisotropies are in good agreement with those obtained with full-potential methods, despite the latter being, in general, computationally more demanding.

Ab-initio molecular dynamics in electric fields via Wannier functions: Dielectric properties of liquid water.

NASA Astrophysics Data System (ADS)

Sharma, Manu; Resta, Raffaele; Car, Roberto

2004-03-01

We have implemented a modified Car-Parrinello molecular dynamics scheme in which maximally localized Wannier functions, instead of delocalized Bloch orbitals, are used to represent ``on the fly'' the electronic wavefunction of an insulating system. Within our scheme, we account for the effects of a finite homogeneous field applied to the simulation cell; we then use the ideas of the modern theory of polarization to investigate the system's response. The dielectric response (linear and nonlinear) of a given material is thus directly accessible at a reasonable computational cost. We have performed a thorough study of the behavior of a computational sample of liquid water under the effect of an electric field. We used norm-conserving pseudopotentials, the PBE exchange-correlation potential, and supercell containing water 64 molecules. Besides providing the static response of the liquid at a given temperature, our simulations yield microscopic insight into features wich are not easily measured in experiments, particularly regarding relaxation phenomena.

Magneto-electronic properties and spin-resolved I-V curves of a Co/GeSe heterojunction diode: an ab initio study

NASA Astrophysics Data System (ADS)

Makinistian, Leonardo; Albanesi, Eduardo A.

2013-06-01

We present ab initio calculations of magnetoelectronic and transport properties of the interface of hcp Cobalt (001) and the intrinsic narrow-gap semiconductor germanium selenide (GeSe). Using a norm-conserving pseudopotentials scheme within DFT, we first model the interface with a supercell approach and focus on the spin-resolved densities of states and the magnetic moment (spin and orbital components) at the different atomic layers that form the device. We also report a series of cuts (perpendicular to the plane of the heterojunction) of the electronic and spin densities showing a slight magnetization of the first layers of the semiconductor. Finally, we model the device with a different scheme: using semiinfinite electrodes connected to the heterojunction. These latter calculations are based upon a nonequilibrium Green's function approach that allows us to explore the spin-resolved electronic transport under a bias voltage (spin-resolved I-V curves), revealing features of potential applicability in spintronics.

Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule

PubMed Central

Zen, Andrea; Luo, Ye; Sorella, Sandro; Guidoni, Leonardo

2014-01-01

Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their efficient parallelization, particularly suited for the modern high performance computing facilities. The ansatz of the wave function and its variational flexibility are crucial points for both the accurate description of molecular properties and the capabilities of the method to tackle large systems. In this paper, we extensively analyze, using different variational ansatzes, several properties of the water molecule, namely, the total energy, the dipole and quadrupole momenta, the ionization and atomization energies, the equilibrium configuration, and the harmonic and fundamental frequencies of vibration. The investigation mainly focuses on variational Monte Carlo calculations, although several lattice regularized diffusion Monte Carlo calculations are also reported. Through a systematic study, we provide a useful guide to the choice of the wave function, the pseudopotential, and the basis set for QMC calculations. We also introduce a new method for the computation of forces with finite variance on open systems and a new strategy for the definition of the atomic orbitals involved in the Jastrow-Antisymmetrised Geminal power wave function, in order to drastically reduce the number of variational parameters. This scheme significantly improves the efficiency of QMC energy minimization in case of large basis sets. PMID:24526929

Effective core potential calculations on small molecules containing transition metal atoms

NASA Astrophysics Data System (ADS)

Gropen, O.; Wahlgren, U.; Pettersson, L.

1982-04-01

A series of test calculations on diatomic oxides and hydrides of Sc, Ti, Cr, Ni and Zn have been carried out in order to test the reliability of some pseudopotential methods. Several different forms of some pseudopotential operators were used. Only the highest valence orbitals of each atomic symmetry were explicitly included in the calculations. The results indicate that there are problems associated with all the investigated operators particularly for the lighter transition elements. It is suggested that more reliable results may be obtained with pseudopotential methods using smaller cores.

First principles pseudopotential calculation of electron energy loss near edge structures of lattice imperfections.

PubMed

Mizoguchi, Teruyasu; Matsunaga, Katsuyuki; Tochigi, Eita; Ikuhara, Yuichi

2012-01-01

Theoretical calculations of electron energy loss near edge structures (ELNES) of lattice imperfections, particularly a Ni(111)/ZrO₂(111) heterointerface and an Al₂O₃ stacking fault on the {1100} plane, are performed using a first principles pseudopotential method. The present calculation can qualitatively reproduce spectral features as well as chemical shifts in experiment by employing a special pseudopotential designed for the excited atom with a core-hole. From the calculation, spectral changes observed in O-K ELNES from a Ni/ZrO₂ interface can be attributable to interfacial oxygen-Ni interactions. In the O-K ELNES of Al₂O₃ stacking faults, theoretical calculation suggests that the spectral feature reflects coordination environment and chemical bonding. Powerful combinations of ELNES with a pseudopotential method used to investigate the atomic and electronic structures of lattice imperfections are demonstrated. Copyright © 2011 Elsevier Ltd. All rights reserved.

The stability of alloying additions in Zirconium

NASA Astrophysics Data System (ADS)

Lumley, S. C.; Murphy, S. T.; Burr, P. A.; Grimes, R. W.; Chard-Tuckey, P. R.; Wenman, M. R.

2013-06-01

The interactions of Cr, Fe, Nb, Ni, Sn, V and Y with Zr are simulated using density functional theory. Thermodynamic stabilities of various different Zr based intermetallic compounds, including multiple Laves phase structures and solutions of alloying additions in both α and β-Zr were investigated. The thermodynamic driving forces in this system can be correlated with trends in atomic radii and the relative electronegativities of the different species. Formation energies of Fe, Ni and Sn based intermetallic compounds were found to be negative, and the ZrFe and ZrNi intermetallics were metastable. Most elements displayed negative energies of solution in β-Zr but positive energies in the α-phase, with the exception of Sn (which was negative for both) and Y (which was positive for both). Solutions formed from intermetallics showed a similar trend. Cr -3s23p64s13d5. Fe -4s23d6. Nb -4s24p65s14d4. Ni -4s23d8. Sn -5s25p2. V -3s23p64s23d3. Y -4s24p65s24d1. Zr -4s24p65s24d2. The pseudopotential scheme used is "on-the-fly" generation, in which an isolated all-electron calculation is carried out before the main calculation and used as a starting point to generate a pseudopotential. This was carried out for all pseudopotentials except Cr and V, as the default on-the-fly pseudopotentials for these elements required a much higher cut-off energy. Instead, standard ultrasoft pseudopotentials, as found in the CASTEP pseudopotential library, were used for Cr and V. All pseudopotentials (both on-the-fly and library) are of the ultrasoft type [15], and so are compatible with each-other. Exchange-correlation was modelled using the Perdew, Burke and Ernzerhof formalisation of the Generalised Gradient Approximation [16].A series of simulations were run to establish an appropriate basis set cut-off energy, and the density of sampling in the Brillouin zone. The results were converged to within two decimal places for a cut-off energy of 450 eV and a k-point spacing of 0.003 nm-1. The k-points were arranged in a standard gamma centred Monkhorst-Pack grid [17]. In these simulations, and in all subsequent simulations, the energy of the electron wavefunctions was considered converged to a minimum value when the difference between successive iterations was below 10-6 eV/atom. Integration of the Brillouin zone was achieved using a cold smearing scheme (Methfessel-Paxton) [18], with a smearing parameter of 1 eV, in order to account for partial occupancies in the band structure. Simulations that varied this value by up to 0.9 eV found negligible difference in the final state of the system, so a higher value was chosen to speed convergence.The simulations are static calculations, that is, they identify the minimum energy positions for atoms in a given structure and as such relate to zero temperature. When modelling cells, in order to find useful enthalpies and structural properties the starting structure was selected from literature values and the geometry of the system was allowed to relax, via a Broyden-Fletcher-Goldfarb-Shanno algorithm [19]. The positions of the ions, and the size and the shape of the cell boundaries are all allowed to relax. This is an appropriate scheme of relaxation, as the goal is to approximate a system with a limited concentration of alloying additions, after it has been allowed to reach equilibrium. The criteria for a successful iteration were selected as a balance between computational cost and numerical accuracy and are shown below: Energy derivative <0.001 eV. Force on ions <0.05 eV nm-1. Displacement of ions derivative <0.001 nm. Total stress derivative <0.1 GPa. When modelling defects, a 3 × 3 × 3 supercell was used. In the case of α-phase Zr, this was created from the primitive hexagonal cell and in the case of β-phase Zr, the conventional unit cell. Both supercells contained 54 atoms. Although this choice introduces some anisotropy into the dimensions of the hexagonal system, it means that α and β-phase cells have an identical number of atoms, and hence identical alloying addition concentrations of 1.85 at.%. This concentration is useful, as the weight percent composition is appropriate to commercial alloys, particularly in the case of Sn, although it is still relevant with other alloying additions.It is important to note that magnetic effects can have a substantial impact on overall lattice parameters and energies. Consequently care must be taken to ensure that the correct final magnetic state is converged upon. For all simulations carried out, this was achieved by setting the initial spin state of the system to the sum of individual formal spins of each of the present atoms and performing a spin polarised calculation. This produced reasonable magnetic configurations in most cases, with the exception of pure Cr. In order that the known magnetic state of Cr (anti-ferromagnetic) was achieved, it was necessary to specify the spin states of each atom individually, prior to convergence. Overall, much of the behaviour of this system can be understood in terms of simple trends in energy and defect volume as a function of the electronegativities, metallic radii or valence electron concentrations of the alloying elements. Formation energies for intermetallic phases show that some compounds are stable, while others are metastable. In particular, ZrFe and ZrNi are metastable, although ZrNi has a more negative formation energy. It may be that the presence of the ZrFe phase in Zr alloys is a result of kinetics rather than thermodynamics. It is also likely that the corresponding Ni and Fe phases stabilise each other to some degree. Speculative ZrCr and ZrV intermetallics have substantially positive formation energies, implying they are not stable. There is an energetic preference for Cr and Fe to reside on interstitial sites, rather than substitutional sites. With all additions, an interstitial alloy produces a significant, anisotropic lattice strain. Defect volumes for the different elements correlate well with metallic radii, with some anomalies regarding Sn (which has a larger volume than expected) and Ni (which shows a smaller volume than expected when on the less stable tetrahedral interstitial site). Most alloying additions show limited solubility (from their single phase metals) in α-Zr, but much greater solubility in β-Zr. The same is true for solutions from corresponding Zr intermetallics. Sn shows solubility in both α and β-Zr. However, most Sn intermetallics, show only a marginally positive solution energy, meaning they are likely to be soluble at elevated temperatures. Y, which does not form a stable intermetallic with Zr and has little equilibrium solubility in both α and β-Zr. Nb does not form a stable intermetallic and has little equilibrium solubility in α-Zr. However, unlike Y, Nb is soluble in β-Zr. In general, these conclusions are in agreement with experimental observations where available. However, many of the specific energies or defect volumes have not been previously established, or have been arrived at by disparate methods so as to hinder comparison. While these numbers provide a useful body of data, much remains to be done, especially since kinetic effects are important, as are the interplays between multiple alloying additions.

Ab-initio study of liquid systems: Concentration dependence of electrical resistivity of binary liquid alloy Rb1-xCsx

NASA Astrophysics Data System (ADS)

Thakur, Anil; Sharma, Nalini; Chandel, Surjeet; Ahluwalia, P. K.

2013-02-01

The electrical resistivity (ρL) of Rb1-XCsX binary alloys has been made calculated using Troullier Martins ab-initio pseudopotentials. The present results of the electrical resistivity (ρL) of Rb1-XCsX binary alloys have been found in good agreement with the experimental results. These results suggest that ab-initio approach for calculating electrical resistivity is quite successful in explaining the electronic transport properties of binary Liquid alloys. Hence ab-initio pseudopotentials can be used instead of model pseudopotentials having problem of transferability.

Benchmarking the pseudopotential and fixed-node approximations in diffusion Monte Carlo calculations of molecules and solids

DOE PAGES

Nazarov, Roman; Shulenburger, Luke; Morales, Miguel A.; ...

2016-03-28

We performed diffusion Monte Carlo (DMC) calculations of the spectroscopic properties of a large set of molecules, assessing the effect of different approximations. In systems containing elements with large atomic numbers, we show that the errors associated with the use of nonlocal mean-field-based pseudopotentials in DMC calculations can be significant and may surpass the fixed-node error. In conclusion, we suggest practical guidelines for reducing these pseudopotential errors, which allow us to obtain DMC-computed spectroscopic parameters of molecules and equation of state properties of solids in excellent agreement with experiment.

Benchmarking the pseudopotential and fixed-node approximations in diffusion Monte Carlo calculations of molecules and solids

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

Nazarov, Roman; Shulenburger, Luke; Morales, Miguel A.

We performed diffusion Monte Carlo (DMC) calculations of the spectroscopic properties of a large set of molecules, assessing the effect of different approximations. In systems containing elements with large atomic numbers, we show that the errors associated with the use of nonlocal mean-field-based pseudopotentials in DMC calculations can be significant and may surpass the fixed-node error. In conclusion, we suggest practical guidelines for reducing these pseudopotential errors, which allow us to obtain DMC-computed spectroscopic parameters of molecules and equation of state properties of solids in excellent agreement with experiment.

Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide

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

Yu, Jaehyung; Wagner, Lucas K.; Ertekin, Elif, E-mail: ertekin@illinois.edu

2015-12-14

The fixed node diffusion Monte Carlo (DMC) method has attracted interest in recent years as a way to calculate properties of solid materials with high accuracy. However, the framework for the calculation of properties such as total energies, atomization energies, and excited state energies is not yet fully established. Several outstanding questions remain as to the effect of pseudopotentials, the magnitude of the fixed node error, and the size of supercell finite size effects. Here, we consider in detail the semiconductors ZnSe and ZnO and carry out systematic studies to assess the magnitude of the energy differences arising from controlledmore » and uncontrolled approximations in DMC. The former include time step errors and supercell finite size effects for ground and optically excited states, and the latter include pseudopotentials, the pseudopotential localization approximation, and the fixed node approximation. We find that for these compounds, the errors can be controlled to good precision using modern computational resources and that quantum Monte Carlo calculations using Dirac-Fock pseudopotentials can offer good estimates of both cohesive energy and the gap of these systems. We do however observe differences in calculated optical gaps that arise when different pseudopotentials are used.« less

Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework

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

Morzan, Uriel N.; Ramírez, Francisco F.; Scherlis, Damián A., E-mail: damian@qi.fcen.uba.ar, E-mail: mcgl@qb.ffyb.uba.ar

2014-04-28

This article presents a time dependent density functional theory (TDDFT) implementation to propagate the Kohn-Sham equations in real time, including the effects of a molecular environment through a Quantum-Mechanics Molecular-Mechanics (QM-MM) hamiltonian. The code delivers an all-electron description employing Gaussian basis functions, and incorporates the Amber force-field in the QM-MM treatment. The most expensive parts of the computation, comprising the commutators between the hamiltonian and the density matrix—required to propagate the electron dynamics—, and the evaluation of the exchange-correlation energy, were migrated to the CUDA platform to run on graphics processing units, which remarkably accelerates the performance of the code.more » The method was validated by reproducing linear-response TDDFT results for the absorption spectra of several molecular species. Two different schemes were tested to propagate the quantum dynamics: (i) a leap-frog Verlet algorithm, and (ii) the Magnus expansion to first-order. These two approaches were confronted, to find that the Magnus scheme is more efficient by a factor of six in small molecules. Interestingly, the presence of iron was found to seriously limitate the length of the integration time step, due to the high frequencies associated with the core-electrons. This highlights the importance of pseudopotentials to alleviate the cost of the propagation of the inner states when heavy nuclei are present. Finally, the methodology was applied to investigate the shifts induced by the chemical environment on the most intense UV absorption bands of two model systems of general relevance: the formamide molecule in water solution, and the carboxy-heme group in Flavohemoglobin. In both cases, shifts of several nanometers are observed, consistently with the available experimental data.« less

Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework

NASA Astrophysics Data System (ADS)

Morzan, Uriel N.; Ramírez, Francisco F.; Oviedo, M. Belén; Sánchez, Cristián G.; Scherlis, Damián A.; Lebrero, Mariano C. González

2014-04-01

This article presents a time dependent density functional theory (TDDFT) implementation to propagate the Kohn-Sham equations in real time, including the effects of a molecular environment through a Quantum-Mechanics Molecular-Mechanics (QM-MM) hamiltonian. The code delivers an all-electron description employing Gaussian basis functions, and incorporates the Amber force-field in the QM-MM treatment. The most expensive parts of the computation, comprising the commutators between the hamiltonian and the density matrix—required to propagate the electron dynamics—, and the evaluation of the exchange-correlation energy, were migrated to the CUDA platform to run on graphics processing units, which remarkably accelerates the performance of the code. The method was validated by reproducing linear-response TDDFT results for the absorption spectra of several molecular species. Two different schemes were tested to propagate the quantum dynamics: (i) a leap-frog Verlet algorithm, and (ii) the Magnus expansion to first-order. These two approaches were confronted, to find that the Magnus scheme is more efficient by a factor of six in small molecules. Interestingly, the presence of iron was found to seriously limitate the length of the integration time step, due to the high frequencies associated with the core-electrons. This highlights the importance of pseudopotentials to alleviate the cost of the propagation of the inner states when heavy nuclei are present. Finally, the methodology was applied to investigate the shifts induced by the chemical environment on the most intense UV absorption bands of two model systems of general relevance: the formamide molecule in water solution, and the carboxy-heme group in Flavohemoglobin. In both cases, shifts of several nanometers are observed, consistently with the available experimental data.

Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework.

PubMed

Morzan, Uriel N; Ramírez, Francisco F; Oviedo, M Belén; Sánchez, Cristián G; Scherlis, Damián A; Lebrero, Mariano C González

2014-04-28

This article presents a time dependent density functional theory (TDDFT) implementation to propagate the Kohn-Sham equations in real time, including the effects of a molecular environment through a Quantum-Mechanics Molecular-Mechanics (QM-MM) hamiltonian. The code delivers an all-electron description employing Gaussian basis functions, and incorporates the Amber force-field in the QM-MM treatment. The most expensive parts of the computation, comprising the commutators between the hamiltonian and the density matrix-required to propagate the electron dynamics-, and the evaluation of the exchange-correlation energy, were migrated to the CUDA platform to run on graphics processing units, which remarkably accelerates the performance of the code. The method was validated by reproducing linear-response TDDFT results for the absorption spectra of several molecular species. Two different schemes were tested to propagate the quantum dynamics: (i) a leap-frog Verlet algorithm, and (ii) the Magnus expansion to first-order. These two approaches were confronted, to find that the Magnus scheme is more efficient by a factor of six in small molecules. Interestingly, the presence of iron was found to seriously limitate the length of the integration time step, due to the high frequencies associated with the core-electrons. This highlights the importance of pseudopotentials to alleviate the cost of the propagation of the inner states when heavy nuclei are present. Finally, the methodology was applied to investigate the shifts induced by the chemical environment on the most intense UV absorption bands of two model systems of general relevance: the formamide molecule in water solution, and the carboxy-heme group in Flavohemoglobin. In both cases, shifts of several nanometers are observed, consistently with the available experimental data.

Newton-like methods for Navier-Stokes solution

NASA Astrophysics Data System (ADS)

Qin, N.; Xu, X.; Richards, B. E.

1992-12-01

The paper reports on Newton-like methods called SFDN-alpha-GMRES and SQN-alpha-GMRES methods that have been devised and proven as powerful schemes for large nonlinear problems typical of viscous compressible Navier-Stokes solutions. They can be applied using a partially converged solution from a conventional explicit or approximate implicit method. Developments have included the efficient parallelization of the schemes on a distributed memory parallel computer. The methods are illustrated using a RISC workstation and a transputer parallel system respectively to solve a hypersonic vortical flow.

Pseudopotential theoretical study of the alkali metals under arbitrary pressure: Density, bulk modulus, and shear moduli

NASA Astrophysics Data System (ADS)

Rasky, Daniel J.; Milstein, Frederick

1986-02-01

Milstein and Hill previously derived formulas for computing the bulk and shear moduli, κ, μ, and μ', at arbitrary pressures, for cubic crystals in which interatomic interaction energies are modeled by pairwise functions, and they carried out the moduli computations using the complete family of Morse functions. The present study extends their work to a pseudopotential description of atomic binding. Specifically: (1) General formulas are derived for determining these moduli under hydrostatic loading within the framework of a pseudopotential model. (2) A two-parameter pseudopotential model is used to describe atomic binding of the alkali metals, and the two parameters are determined from experimental data (the model employs the Heine-Abarenkov potential with the Taylor dielectric function). (3) For each alkali metal (Li, Na, K, Rb, and Cs), the model is used to compute the pressure-versus-volume behavior and, at zero pressure, the binding energy, the density, and the elastic moduli and their pressure derivatives; the theoretical behavior is found to be in excellent agreement with experiment. (4) Calculations are made of κ, μ, and μ' of the bcc alkali metals over wide ranges of hydrostatic compression and expansion. (5) The pseudopotential results are compared with those of arbitrary-central-force models (wherein κ-(2/3)μ=μ'+2P) and with the specific Morse-function results. The pressures, bulk moduli, and zero-pressure shear moduli (as determined for the Morse and pseudopotential models) are in excellent agreement, but important differences appear in the shear moduli under high compressions. The computations in the present paper are for the bcc metals; a subsequent paper will extend this work to include both the bcc and fcc structures, at compressions and expansions where elastic stability or lattice cohesion is, in practice, lost.

Interaction and particle{endash}hole symmetry of Laughlin quasiparticles

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

Wojs, Arkadiusz

2001-06-15

The pseudopotentials describing interaction of Laughlin quasielectrons (QE) and quasiholes (QH) in an infinite fractional quantum Hall system are studied. The QE and QH pseudopotentials are similar, which suggests the (approximate) particle{endash}hole symmetry recovered in the thermodynamical limit. The problem of the hypothetical symmetry-breaking QE hard-core repulsion is resolved by the estimate that the {open_quotes}forbidden{close_quotes} QE pair state has too high an energy and is unstable. Strong oscillations of the QE and QH pseudopotentials persist in an infinite system, and the analogous QE and QH pair states with small relative angular momentum and nearly vanishing interaction energy are predicted.

Effect of the forcing term in the pseudopotential lattice Boltzmann modeling of thermal flows

NASA Astrophysics Data System (ADS)

Li, Qing; Luo, K. H.

2014-05-01

The pseudopotential lattice Boltzmann (LB) model is a popular model in the LB community for simulating multiphase flows. Recently, several thermal LB models, which are based on the pseudopotential LB model and constructed within the framework of the double-distribution-function LB method, were proposed to simulate thermal multiphase flows [G. Házi and A. Márkus, Phys. Rev. E 77, 026305 (2008), 10.1103/PhysRevE.77.026305; L. Biferale, P. Perlekar, M. Sbragaglia, and F. Toschi, Phys. Rev. Lett. 108, 104502 (2012), 10.1103/PhysRevLett.108.104502; S. Gong and P. Cheng, Int. J. Heat Mass Transfer 55, 4923 (2012), 10.1016/j.ijheatmasstransfer.2012.04.037; M. R. Kamali et al., Phys. Rev. E 88, 033302 (2013), 10.1103/PhysRevE.88.033302]. The objective of the present paper is to show that the effect of the forcing term on the temperature equation must be eliminated in the pseudopotential LB modeling of thermal flows. First, the effect of the forcing term on the temperature equation is shown via the Chapman-Enskog analysis. For comparison, alternative treatments that are free from the forcing-term effect are provided. Subsequently, numerical investigations are performed for two benchmark tests. The numerical results clearly show that the existence of the forcing-term effect will lead to significant numerical errors in the pseudopotential LB modeling of thermal flows.

Improving the efficiency of x-ray lasers

NASA Astrophysics Data System (ADS)

Tallents, Gregory J.; Zeitoun, Philippe; Behjat, A.; Demir, A.; Holden, M.; Krishnan, J.; Lewis, Ciaran L. S.; MacPhee, Andrew G.; Warwick, P. J.; Nantel, Marc; Jamelot, Gerard; Rus, Bedrich; Jaegle, Pierre; Klisnick, Annie; Goedtkindt, P.; Carillon, Antoine; Fill, Ernst E.; Li, Yuelin; Pretzler, Georg; Schloegl, Dieter; Steingruber, Juergen; Neely, David; Norreys, Peter A.; Key, Michael H.; Zhang, Jie; Pert, Geoffrey J.; Healy, S. B.; Plowes, J. A.

1995-09-01

Current successful approaches for achieving soft x-ray lasing typically require pumping laser pulses of duration approximately ns and energy approximately kJ (collisionally pumped schemes) or approximately ps pulses and powers of approximately several TW (recombination-pumped schemes). For applications, it is important to improve the efficiency of soft x-ray lasers and so reduce the required power of pumping lasers. The effect of pre- pulse on neon-like collisionally pumped lasers has been investigated using the LULI laser (Ecole Polytechnique, France). A small pre-pulse level approximately 10-3 of the main pulse energy was found to increase the J equals 0 minus 1 neon-like zinc laser output at 21 nm by an order-of-magnitude with a comparable increase in efficiency. A double pumping laser pulse on neon-like yttrium lasing output at 15 nm obtained with the VULCAN laser (Rutherford Appleton Laboratory, England) was also found to increase the x-ray lasing efficiency. With adiabatically cooled recombination lasing, it is shown that approximately 2 ps pulses are optimum for achieving the desired ionization balance for lasing output. The possibility of achieving recombination lasing at short wavelengths on lithium-like ions with longer pulse lasers has been investigated using the ASTERIX laser (Max-Planck Quantenoptik, Germany). These results are presented and interpreted to provide possible directions for improving the efficiency of x-ray lasers.

Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo

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

Filippi, Claudia, E-mail: c.filippi@utwente.nl; Assaraf, Roland, E-mail: assaraf@lct.jussieu.fr; Moroni, Saverio, E-mail: moroni@democritos.it

2016-05-21

We present a simple and general formalism to compute efficiently the derivatives of a multi-determinant Jastrow-Slater wave function, the local energy, the interatomic forces, and similar quantities needed in quantum Monte Carlo. Through a straightforward manipulation of matrices evaluated on the occupied and virtual orbitals, we obtain an efficiency equivalent to algorithmic differentiation in the computation of the interatomic forces and the optimization of the orbital parameters. Furthermore, for a large multi-determinant expansion, the significant computational gain afforded by a recently introduced table method is here extended to the local value of any one-body operator and to its derivatives, inmore » both all-electron and pseudopotential calculations.« less

Resistivity of liquid metals on Veljkovic-Slavic pseudopotential

NASA Astrophysics Data System (ADS)

Abdel-Azez, Khalef

1996-04-01

An empirical form of screened model pseudopotential, proposed by Veljkovic and Slavic, is exploited for the calculation of resistivity of seven liquid metals through the correct re- determination of its parameters. The model derives qualitative support from the close agreement obtained between the computed results and the experiment.

Lattice Boltzmann simulation of immiscible displacement in the cavity with different channel configurations

NASA Astrophysics Data System (ADS)

Lou, Qin; Zang, Chenqiang; Yang, Mo; Xu, Hongtao

In this work, the immiscible displacement in a cavity with different channel configurations is studied using an improved pseudo-potential lattice Boltzmann equation (LBE) model. This model overcomes the drawback of the dependence of the fluid properties on the grid size, which exists in the original pseudo-potential LBE model. The approach is first validated by the Laplace law. Then, it is employed to study the immiscible displacement process. The influences of different factors, such as the surface wettability, the distance between the gas cavity and liquid cavity and the surface roughness of the channel are investigated. Numerical results show that the displacement efficiency increases and the displacement time decreases with the increase of the surface contact angle. On the other hand, the displacement efficiency increases with increasing distance between the gas cavity and the liquid cavity at first and finally reaches a constant value. As for the surface roughness, two structures (a semicircular cavity and a semicircular bulge) are studied. The comprehensive results show that although the displacement processes for both the structures depend on the surface wettability, they present quite different behaviors. Specially, for the roughness structure constituted by the semicircular cavity, the displacement efficiency decreases and displacement time increases evidently with the size of the semicircular cavity for the small contact angle. The trend slows down as the increase of the contact angle. Once the contact angle exceeds a certain value, the size of the semicircular cavity almost has no influence on the displacement process. While for the roughness structure of a semicircular bulge, the displacement efficiency increases with the size of bulge first and then it decreases for the small contact angle. The displacement efficiency increases first and finally reaches a constant for the large contact angle. The results also show that the displacement time has an extreme value in these cases for the small contact angles.

Theoretical investigation of the structural, electronic, dynamical and thermal properties of YSn3 and YPb3

NASA Astrophysics Data System (ADS)

Kılıçarslan, Aynur; Salmankurt, Bahadır; Duman, Sıtkı

2017-02-01

We have performed an ab initio study of the structural, electronic, dynamical and thermal properties of the cubic AuCu3-type YSn3 and YPb3 by using the density functional theory, plane-wave pseudopotential method and a linear response scheme, within the generalized gradient approximation. An analysis of the electronic density of states at the Fermi level is found to be governed by the p states of Sn and Pb atoms with some contributions from the d states of Y atoms. The obtained phonon figures indicate that these material are dynamically stable in the cubic structure. Due to the metallic behavior of the compounds, the calculated zone-center phonon modes are triply degenerate. Also the thermal properties have been examined.

Self-consistent pseudopotential calculation of the bulk properties of Mo and W

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

Zunger, A.; Cohen, M.L.

The bulk properties of Mo and W are calculated using the recently developed momentum-space approach for calculating total energy via a nonlocal pseudopotential. This approach avoids any shape approximation to the variational charge density (e.g., muffin tins), is fully self-consistent, and replaces the multidimensional and multicenter integrals akin to real-space representations by simple and readily convergent reciprocal-space lattice sums. We use first-principles atomic pseudopotentials which have been previously demonstrated to yield band structures and charge densities for both semiconductors and transition metals in good agreement with experiment and all-electron calculations. Using a mixed-basis representation for the crystalline wave function, wemore » are able to accurately reproduce both the localized and itinerant features of the electronic states in these systems. These first-principles pseudopotentials, together with the self-consistent density-functional representation for both the exchange and the correlation screening, yields agreement with experiment of 0.2% in the lattice parameters, 2% and 11% for the binding energies of Mo and W, respectively, and 12% and 7% for the bulk moduli of Mo and W, respectively.« less

Adhesion of a bimetallic interface. Ph.D. Thesis - Case Western Reserve Univ.; [for Al, Mg, and Zn

NASA Technical Reports Server (NTRS)

Ferrante, J.

1978-01-01

The Hohenberg-Kohn and Kohn-Sham formalisms are used to examine binding (binding energy as a function of separation) for combinations of the simple metals Al(111), Zn(0001), Mg(0001), and Na(110) in contact. Similar metal contacts between Al, Zn, Mg, and Na are examined self-consistently in an ab initio calculation using the Kohn-Sham formalism. Crystallinity is included using the Aschroft pseudopotential via first order perturbation theory for the electron-ion interaction; and the ion-ion interaction is included exactly via a lattice sum. Binding energy was determined both in the local-density approximation and including gradient corrections to the exchange and correlation energy. Binding was found in all cases. In dissimilar metal contacts, interfacial bonding was greater than that in the weaker material predicting the possibility of metallic transfer. The nonzero position of the energy minimum in like metal contacts is explained in terms of consistency between the Ashcroft pseudopotential and the bulk charge density. Good agreement with experimental surface energies is obtained in the self-consistent calculation when nonlocal terms are included.

Generalized pseudopotential approach for electron-atom scattering.

NASA Technical Reports Server (NTRS)

Zarlingo, D. G.; Ishihara, T.; Poe, R. T.

1972-01-01

A generalized many-electron pseudopotential approach is presented for electron-neutral-atom scattering problems. A calculation based on this formulation is carried out for the singlet s-wave and p-wave electron-hydrogen phase shifts with excellent results. We compare the method with other approaches as well as discuss its applications for inelastic and rearrangement collision problems.

The electrical transport properties of liquid Rb using pseudopotential theory

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

Patel, A. B., E-mail: amit07patel@gmail.com; Bhatt, N. K., E-mail: amit07patel@gmail.com; Thakore, B. Y., E-mail: amit07patel@gmail.com

2014-04-24

Certain electric transport properties of liquid Rb are reported. The electrical resistivity is calculated by using the self-consistent approximation as suggested by Ferraz and March. The pseudopotential due to Hasegawa et al for full electron-ion interaction, which is valid for all electrons and contains the repulsive delta function due to achieve the necessary s-pseudisation was used for the calculation. Temperature dependence of structure factor is considered through temperature dependent potential parameter in the pair potential. Finally, thermo-electric power and thermal conductivity are obtained. The outcome of the present study is discussed in light of other such results, and confirms themore » applicability of pseudopotential at very high temperature via temperature dependent pair potential.« less

A Continuing Search for a Near-Perfect Numerical Flux Scheme. Part 1; [AUSM+

NASA Technical Reports Server (NTRS)

Liou, Meng-Sing

1994-01-01

While enjoying demonstrated improvement in accuracy, efficiency, and robustness over existing schemes, the Advection Upstream Splitting Scheme (AUSM) was found to have some deficiencies in extreme cases. This recent progress towards improving the AUSM while retaining its advantageous features is described. The new scheme, termed AUSM+, features: unification of velocity and Mach number splitting; exact capture of a single stationary shock; and improvement in accuracy. A general construction of the AUSM+ scheme is layed out and then focus is on the analysis of the a scheme and its mathematical properties, heretofore unreported. Monotonicity and positivity are proved, and a CFL-like condition is given for first and second order schemes and for generalized curvilinear co-ordinates. Finally, results of numerical tests on many problems are given to confirm the capability and improvements on a variety of problems including those failed by prominent schemes.

Higher-order adaptive finite-element methods for Kohn–Sham density functional theory

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

Motamarri, P.; Nowak, M.R.; Leiter, K.

2013-11-15

We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn–Sham density-functional theory (DFT). To this end, we develop an a priori mesh-adaption technique to construct a close to optimal finite-element discretization of the problem. We further propose an efficient solution strategy for solving the discrete eigenvalue problem by using spectral finite-elements in conjunction with Gauss–Lobatto quadrature, and a Chebyshev acceleration technique for computing the occupied eigenspace. The proposed approach has been observed to provide a staggering 100–200-fold computational advantage over the solution of a generalized eigenvalue problem. Using the proposedmore » solution procedure, we investigate the computational efficiency afforded by higher-order finite-element discretizations of the Kohn–Sham DFT problem. Our studies suggest that staggering computational savings—of the order of 1000-fold—relative to linear finite-elements can be realized, for both all-electron and local pseudopotential calculations, by using higher-order finite-element discretizations. On all the benchmark systems studied, we observe diminishing returns in computational savings beyond the sixth-order for accuracies commensurate with chemical accuracy, suggesting that the hexic spectral-element may be an optimal choice for the finite-element discretization of the Kohn–Sham DFT problem. A comparative study of the computational efficiency of the proposed higher-order finite-element discretizations suggests that the performance of finite-element basis is competing with the plane-wave discretization for non-periodic local pseudopotential calculations, and compares to the Gaussian basis for all-electron calculations to within an order of magnitude. Further, we demonstrate the capability of the proposed approach to compute the electronic structure of a metallic system containing 1688 atoms using modest computational resources, and good scalability of the present implementation up to 192 processors.« less

Time-splitting combined with exponential wave integrator fourier pseudospectral method for Schrödinger-Boussinesq system

NASA Astrophysics Data System (ADS)

Liao, Feng; Zhang, Luming; Wang, Shanshan

2018-02-01

In this article, we formulate an efficient and accurate numerical method for approximations of the coupled Schrödinger-Boussinesq (SBq) system. The main features of our method are based on: (i) the applications of a time-splitting Fourier spectral method for Schrödinger-like equation in SBq system, (ii) the utilizations of exponential wave integrator Fourier pseudospectral for spatial derivatives in the Boussinesq-like equation. The scheme is fully explicit and efficient due to fast Fourier transform. The numerical examples are presented to show the efficiency and accuracy of our method.

First-principles study of elastic and thermodynamic properties of orthorhombic OsB4 under high pressure

NASA Astrophysics Data System (ADS)

Yan, Hai-Yan; Zhang, Mei-Guang; Huang, Duo-Hui; Wei, Qun

2013-04-01

The first-principles study on the elastic properties, elastic anisotropy and thermodynamic properties of the orthorhombic OsB4 is reported using density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation. The calculated equilibrium parameters are in good agreement with the available theoretical data. A complete elastic tensor and crystal anisotropies of the ultra-incompressible OsB4 are determined in the pressure range of 0-50 GPa. By the elastic stability criteria, it is predicted that the orthorhombic OsB4 is stable below 50 GPa. By using the quasi-harmonic Debye model, the heat capacity, the coefficient of thermal expansion, and the Grüneisen parameter of OsB4 are also successfully obtained in the present work.

A Hierarchical Z-Scheme α-Fe2 O3 /g-C3 N4 Hybrid for Enhanced Photocatalytic CO2 Reduction.

PubMed

Jiang, Zhifeng; Wan, Weiming; Li, Huaming; Yuan, Shouqi; Zhao, Huijun; Wong, Po Keung

2018-03-01

The challenge in the artificial photosynthesis of fossil resources from CO 2 by utilizing solar energy is to achieve stable photocatalysts with effective CO 2 adsorption capacity and high charge-separation efficiency. A hierarchical direct Z-scheme system consisting of urchin-like hematite and carbon nitride provides an enhanced photocatalytic activity of reduction of CO 2 to CO, yielding a CO evolution rate of 27.2 µmol g -1 h -1 without cocatalyst and sacrifice reagent, which is >2.2 times higher than that produced by g-C 3 N 4 alone (10.3 µmol g -1 h -1 ). The enhanced photocatalytic activity of the Z-scheme hybrid material can be ascribed to its unique characteristics to accelerate the reduction process, including: (i) 3D hierarchical structure of urchin-like hematite and preferable basic sites which promotes the CO 2 adsorption, and (ii) the unique Z-scheme feature efficiently promotes the separation of the electron-hole pairs and enhances the reducibility of electrons in the conduction band of the g-C 3 N 4 . The origin of such an obvious advantage of the hierarchical Z-scheme is not only explained based on the experimental data but also investigated by modeling CO 2 adsorption and CO adsorption on the three different atomic-scale surfaces via density functional theory calculation. The study creates new opportunities for hierarchical hematite and other metal-oxide-based Z-scheme system for solar fuel generation. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Interface-induced localization in AlSb/InAs heterostructures

NASA Astrophysics Data System (ADS)

Shaw, M. J.; Briddon, P. R.; Jaros, M.

1995-12-01

The existence of localized states at perfect InSb-like interfaces in AlSb/InAs superlattices is predicted from ab initio pseudopotential calculations. Localized states are predicted in both the valence and conduction bands, the former being identifiable with the interface states proposed by Kroemer, Nguyen, and Brar [J. Vac. Sci. Technol. 10, 1769 (1990)]. The existence of these interface localized states is invoked to explain the reported experimental dependence of the band gap upon interface types in such superlattices.

All-electron and relativistic pseudopotential studies for the group 1 element polarizabilities from K to element 119.

PubMed

Lim, Ivan S; Schwerdtfeger, Peter; Metz, Bernhard; Stoll, Hermann

2005-03-08

Two-component and scalar relativistic energy-consistent pseudopotentials for the group 1 elements from K to element 119 are presented using nine electrons for the valence space definition. The accuracy of such an approximation is discussed for dipole polarizabilities and ionization potentials obtained at the coupled-cluster level as compared to experimental and all-electron Douglas-Kroll results.

Two atoms in an anisotropic harmonic trap

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

Idziaszek, Z.; Centrum Fizyki Teoretycznej, Polska Akademia Nauk, 02-668 Warsaw; Calarco, T.

2005-05-15

We consider the system of two interacting atoms confined in axially symmetric harmonic trap. Within the pseudopotential approximation, we solve the Schroedinger equation exactly, discussing the limits of quasi-one-and quasi-two-dimensional geometries. Finally, we discuss the application of an energy-dependent pseudopotential, which allows us to extend the validity of our results to the case of tight traps and large scattering lengths.

First-Principle Calculation of Quasiparticle Excitations and Optical Absorption in NiO

NASA Astrophysics Data System (ADS)

Li, Je-Luen; Rignanese, Gian-Marco; Louie, Steven G.

2001-03-01

We present a first-principle study of the quasiparticle excitations and optical absorption spectrum in NiO. The ground state electronic structure is calculated with the generalized gradient approximation in density functional theory and ab initio pseudopotential. The quasiparticle energies are then computed employing the GW approximation. In addition to comparing to photoemisson result, comparison between the measured and calculated complex dielectric function helps to identify the onset of excitations in this system. We illustrate some subtleties of pseudopotential calculations: the effect of including 3 s and 3p electrons in Ni pseudopotential; the difference between using velocity and momentum operators in the RPA dielectric function. Finally, we discuss a recent effort to solve the Bethe-Salpeter equation for the optical spectrum in this spin polarized system to address the remaining discrepancy between theory and experiment.

An electromagnetic induced transparency-like scheme for wireless power transfer using dielectric resonators

NASA Astrophysics Data System (ADS)

Elnaggar, Sameh Y.

2017-02-01

Similar to the hybridization of three atoms, three coupled resonators interact to form bonding, anti-bonding, and non-bonding modes. The non-bonding mode enables an electromagnetic induced transparency like transfer of energy. Here, the non-bonding mode, resulting from the strong electric coupling of two dielectric resonators and an enclosure, is exploited to show that it is feasible to transfer power over a distance comparable to the operating wavelength. In this scheme, the enclosure acts as a mediator. The strong coupling permits the excitation of the non-bonding mode with high purity. This approach is different from resonant inductive coupling, which works in the sub-wavelength regime. Optimal loads and the corresponding maximum efficiency are determined using two independent methods: Coupled Mode Theory and Circuit modelling. It is shown that, unlike resonant inductive coupling, the figure of merit depends on the enclosure quality and not on the load, which emphasizes the role of the enclosure as a mediator. Briefly after the input excitation is turned on, the energy in the receiver builds up via all coupled and spurious modes. As time elapses, all modes except the non-bonding cease to sustain. Due to the strong coupling between the dielectrics and the enclosure, such systems have unique properties such as high and uniform efficiency over large distances and minimal fringing fields. These properties suggest that electromagnetic induced transparency like schemes that rely on the use of dielectric resonators can be used to power autonomous systems inside an enclosure or find applications when exposure to the fields needs to be minimal. Finite Element computations are used to verify the theoretical predictions by determining the transfer efficiency, field profile, and coupling coefficients for two different systems. It is shown that the three resonators must be present for efficient power transfer; if one or more are removed, the transfer efficiency reduces significantly.

A Simple Secure Hash Function Scheme Using Multiple Chaotic Maps

NASA Astrophysics Data System (ADS)

Ahmad, Musheer; Khurana, Shruti; Singh, Sushmita; AlSharari, Hamed D.

2017-06-01

The chaotic maps posses high parameter sensitivity, random-like behavior and one-way computations, which favor the construction of cryptographic hash functions. In this paper, we propose to present a novel hash function scheme which uses multiple chaotic maps to generate efficient variable-sized hash functions. The message is divided into four parts, each part is processed by a different 1D chaotic map unit yielding intermediate hash code. The four codes are concatenated to two blocks, then each block is processed through 2D chaotic map unit separately. The final hash value is generated by combining the two partial hash codes. The simulation analyses such as distribution of hashes, statistical properties of confusion and diffusion, message and key sensitivity, collision resistance and flexibility are performed. The results reveal that the proposed anticipated hash scheme is simple, efficient and holds comparable capabilities when compared with some recent chaos-based hash algorithms.

Accurate atomistic first-principles calculations of electronic stopping

DOE PAGES

Schleife, André; Kanai, Yosuke; Correa, Alfredo A.

2015-01-20

In this paper, we show that atomistic first-principles calculations based on real-time propagation within time-dependent density functional theory are capable of accurately describing electronic stopping of light projectile atoms in metal hosts over a wide range of projectile velocities. In particular, we employ a plane-wave pseudopotential scheme to solve time-dependent Kohn-Sham equations for representative systems of H and He projectiles in crystalline aluminum. This approach to simulate nonadiabatic electron-ion interaction provides an accurate framework that allows for quantitative comparison with experiment without introducing ad hoc parameters such as effective charges, or assumptions about the dielectric function. Finally, our work clearlymore » shows that this atomistic first-principles description of electronic stopping is able to disentangle contributions due to tightly bound semicore electrons and geometric aspects of the stopping geometry (channeling versus off-channeling) in a wide range of projectile velocities.« less

Dielectric function for doped graphene layer with barium titanate

NASA Astrophysics Data System (ADS)

Martinez Ramos, Manuel; Garces Garcia, Eric; Magana, Fernado; Vazquez Fonseca, Gerardo Jorge

2015-03-01

The aim of our study is to calculate the dielectric function for a system formed with a graphene layer doped with barium titanate. Density functional theory, within the local density approximation, plane-waves and pseudopotentials scheme as implemented in Quantum Espresso suite of programs was used. We considered 128 carbon atoms with a barium titanate cluster of 11 molecules as unit cell with periodic conditions. The geometry optimization is achieved. Optimization of structural configuration is performed by relaxation of all atomic positions to minimize their total energies. Band structure, density of states and linear optical response (the imaginary part of dielectric tensor) were calculated. We thank Dirección General de Asuntos del Personal Académico de la Universidad Nacional Autónoma de México, partial financial support by Grant IN-106514 and we also thank Miztli Super-Computing center the technical assistance.

Pseudopotential plane-wave calculation of the structural properties of yttrium

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

Wang, Y.; Chou, M.Y.

1991-11-01

The structural properties of hexagonal-close-packed yttrium are studied by using the plane-wave basis within the pseudopotential method and local-density-functional approximation. By employing a soft'' pseudopotential proposed by Troullier and Martins, satisfactory convergence is achieved with a plane-wave energy cutoff of 30--40 Ry for this early-transition-metal element. The overall results for the structural properties are in good agreement with experiment. It is found that the charge overlap between core and valence electrons has a substantial effect on the accuracy of the calculated structural properties. Two different calculations are performed with and without the outer-core 4{ital p} orbital included as a valencemore » state. In addition, as found in some other local-density calculations, the uncertainty in the results due to different exchange-correlation energy functionals may not be negligible in transition metals.« less

First-principles calculation of the structural and elastic properties of ternary metal nitrides TaxMo1-xN and TaxW1-xN

NASA Astrophysics Data System (ADS)

Bouamama, Kh.; Djemia, P.; Benhamida, M.

2015-09-01

First-principles pseudo-potentials calculations of the mixing enthalpy, of the lattice constants a0 and of the single-crystal elastic constants cij for ternary metal nitrides TaxMe1-xN (Me=Mo or W) alloys considering the cubic B1-rocksalt structure is carried out. For disordered ternary alloys, we employ the virtual crystal approximation VCA in which the alloy pseudopotentials are constructed within a first-principles VCA scheme. The supercell method SC is also used for ordered structures in order to evaluate clustering effects. We find that the mixing enthalpy still remains negative for TaxMe1-xN alloys in the whole composition range which implies these cubic TaxMo1-xN and TaxW1-xN ordered solid solutions are stable. We investigate the effect of Mo and W alloying on the trend of the mechanical properties of TaN. The effective shear elastic constant c44, the Cauchy pressure (c12-c44), and the shear to bulk modulus G/B ratio are used to discuss, respectively, the mechanical stability of the ternary structure and the brittle/ductile behavior in reference to TaN, MeN alloys. We determine the onset transition from the unstable structure to the stable one B1-rocksalt from the elastic stability criteria when alloying MeN with Ta. In a second stage, in the frame of anisotropic elasticity, we estimate by one homogenization method the averaged constants of the polycrystalline TaxMe1-xN alloys considering the special case of an isotropic medium with no crystallographic texture.

Switchable Ni–Mn–Ga Heusler nanocrystals

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

Zayak, Alexey T.; Beckman, Scott P.; Tiago, Murilo L.

2008-10-02

Here, we examined bulk-like Heusler nanocrystals using real-space pseudopotentials constructed within density functional theory. The nanocrystals were made of various compositions of Ni-Mn-Ga in the size range from 15 up to 169 atoms. Among these compositions, the closest to the stoichiometric Ni 2MnGa were found to be the most stable. The Ni-based nanocrystals retained a tendency for tetragonal distortion, which is inherited from the bulk properties. Surface effects suppress the tetragonal structure in the smaller Ni-based nanocrystals, while bigger nanocrystals develop a bulk-like tetragonal distortion. We suggest the possibility of switchable Ni-Mn-Ga nanocrystals, which could be utilized for magnetic nano-shape-memorymore » applications.« less

Tag ID Subdivision Scheme for Efficient Authentication and Security-Enhancement of RFID System in USN

NASA Astrophysics Data System (ADS)

Lee, Kijeong; Park, Byungjoo; Park, Gil-Cheol

Radio frequency identification (RFID) is a generic term that is used to describe a system that transmits the identity (in the form of a unique serial number) of an object or person wirelessly, using radio waves. However, there are security threats in the RFID system related to its technical components. For example, illegal RFID tag readers can read tag ID and recognize most RFID Readers, a security threat that needs in-depth attention. Previous studies show some ideas on how to minimize these security threats like studying the security protocols between tag, reader and Back-end DB. In this research, the team proposes an RFID Tag ID Subdivision Scheme to authenticate the permitted tag only in USN (Ubiquitous Sensor Network). Using the proposed scheme, the Back-end DB authenticates selected tags only to minimize security threats like eavesdropping and decreasing traffic in Back-end DB.

Structural properties of lanthanide and actinide compounds within the plane wave pseudopotential approach

PubMed

Pickard; Winkler; Chen; Payne; Lee; Lin; White; Milman; Vanderbilt

2000-12-11

We show that plane wave ultrasoft pseudopotential methods readily extend to the calculation of the structural properties of lanthanide and actinide containing compounds. This is demonstrated through a series of calculations performed on UO, UO2, UO3, U3O8, UC2, alpha-CeC2, CeB6, CeSe, CeO2, NdB6, TmOI, LaBi, LaTiO3, YbO, and elemental Lu.

Understanding the difference in cohesive energies between alpha and beta tin in DFT calculations

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

Legrain, Fleur; Manzhos, Sergei, E-mail: mpemanzh@nus.edu.sg

2016-04-15

The transition temperature between the low-temperature alpha phase of tin to beta tin is close to the room temperature (T{sub αβ} = 13{sup 0}C), and the difference in cohesive energy of the two phases at 0 K of about ΔE{sub coh} =0.02 eV/atom is at the limit of the accuracy of DFT (density functional theory) with available exchange-correlation functionals. It is however critically important to model the relative phase energies correctly for any reasonable description of phenomena and technologies involving these phases, for example, the performance of tin electrodes in electrochemical batteries. Here, we show that several commonly used andmore » converged DFT setups using the most practical and widely used PBE functional result in ΔE{sub coh} ≈0.04 eV/atom, with different types of basis sets and with different models of core electrons (all-electron or pseudopotentials of different types), which leads to a significant overestimation of T{sub αβ}. We show that this is due to the errors in relative positions of s and p –like bands, which, combined with different populations of these bands in α and β Sn, leads to overstabilization of alpha tin. We show that this error can be effectively corrected by applying a Hubbard +U correction to s –like states, whereby correct cohesive energies of both α and β Sn can be obtained with the same computational scheme. We quantify for the first time the effects of anharmonicity on ΔE{sub coh} and find that it is negligible.« less

Structure factor of liquid alkali metals using a classical-plasma reference system

NASA Astrophysics Data System (ADS)

Pastore, G.; Tosi, M. P.

1984-06-01

This paper presents calculations of the liquid structure factor of the alkali metals near freezing, starting from the classical plasma of bare ions as reference liquid. The indirect ion-ion interaction arising from electronic screening is treated by an optimized random phase approximation (ORPA), imposing physical requirements as in the original ORPA scheme developed by Weeks, Chandler and Andersen for liquids with strongly repulsive core potentials. A comparison of the results with computer simulation data for a model of liquid rubidium shows that the present approach overcomes the well-known difficulties met in applying to these metals the standard ORPA based on a reference liquid of neutral hard spheres. The optimization scheme is also shown to be equivalent to a reduction of the range of the indirect interaction in momentum space, as proposed empirically in an earlier work. Comparison with experiment for the other alkalis shows that a good overall representation of the data can be obtained for sodium, potassium and cesium, but not for lithium, when one uses a very simple form of the electron-ion potential adjusted to the liquid compressibility. The small-angle scattering region is finally examined more carefully in the light of recent data of Waseda, with a view to possible refinements of the pseudopotential model.

Exact Exchange calculations for periodic systems: a real space approach

NASA Astrophysics Data System (ADS)

Natan, Amir; Marom, Noa; Makmal, Adi; Kronik, Leeor; Kuemmel, Stephan

2011-03-01

We present a real-space method for exact-exchange Kohn-Sham calculations of periodic systems. The method is based on self-consistent solutions of the optimized effective potential (OEP) equation on a three-dimensional non-orthogonal grid, using norm conserving pseudopotentials. These solutions can be either exact, using the S-iteration approach, or approximate, using the Krieger, Li, and Iafrate (KLI) approach. We demonstrate, using a variety of systems, the importance of singularity corrections and use of appropriate pseudopotentials.

On the Numerical Analysis of Decay Rate Enhancement in Metallic Environment

NASA Astrophysics Data System (ADS)

Mehedinteanu, S.

2007-10-01

Motivated on the very recent experiments to determine the acceleration of the alpha decay of meta-stable radionuclides in metallic environment some work has been done to strengthten the importance in the process of electrons screening in metals. Thus, by combining the Gamow decay theory with electrostatic screening in Debye-Hückel approximation (jellium model) a formula for ``the shift'' in screening energy which enters in the decay enhancement factor expression that copes well with these experiments has been derived. It was established that to simulate the poly-atoms system containing decaying isotopes in QM&MD codes calculations, and to include ``the screening energy shift'' of protons, decay alpha, beta+ particles due to all surrounding interacting effects, it is sufficiently only to substitute the code ruly pseudo-potential input for hydrogen-like atoms (including alpha) by a screened Coulomb potential as from the well-known Gamow alpha decay theory. For demonstration is used the QM&MD code package which usually performs density-functional theory (DFT) total-energy calculations for materials ranging from insulators to transition metals. This package employs first-principles pseudo-potentials and a plane-wave basis-set, and it was used to do a special calculus for some metal environments (Pd) where protons-deuterons are implanted or when it is alloyed with a radionuclide-like isotopes (174Hf72), the results compare well with the existing experiments on the decay enhancement. These works give further arguments for a cheap solution to remove the transuranic waste (involving all alpha-decay) of used-up rods of fission reactors in a time period of a few years.

A Converse Approach to NMR Chemical Shifts for Norm-Conserving Pseudopotentials

NASA Astrophysics Data System (ADS)

Lopez, Graham; Ceresoli, Davide; Marzari, Nicola; Thonhauser, Timo

2010-03-01

Building on the recently developed converse approach for the ab-initio calculation of NMR chemical shifts [1], we present a corresponding framework that is suitable in connection with norm-conserving pseudopotentials. Our approach uses the GIPAW transformation [2] to set up a formalism where the derivative of the orbital magnetization [3] is taken with respect to a microscopic, localized magnetic dipole in the presence of pseudopotentials. The advantages of our method are that it is conceptually simple, the need for a linear-response framework is avoided, and it is applicable to large systems. We present results for calculations of several well-studied systems, including the carbon, hydrogen, fluorine, and phosphorus shifts in various molecules and solids. Our results are in very good agreement with both linear-response calculations and experimental results.[4pt] [1] T. Thonhauser et al., J. Chem. Phys. 131, 101101 (2009).[2] C. J. Pickard and F. Mauri, Phys. Rev. B 63, 245101 (2001).[3] T. Thonhauser et al., Phys. Rev. Lett. 95, 137205 (2005).

Predicting lanthanide cluster properties: a comparison with the observed optical spectra of HO 2

NASA Astrophysics Data System (ADS)

Nemukhin, A. V.; Ermilov, A. Yu.; Petrukhina, M. A.; Klotzbücher, W. E.; Smets, J.

1997-10-01

Ab initio pseudopotential calculations for HO and HO 2 have been carried out in order to support an assignment of the bands observed in UV-visible spectra of matrix isolated holmium species. SCF, MCSCF and configuration interaction (CI) procedures have been used with quasirelativistic pseudopotentials to compute the ground and excited state energies of HO and HO 2, together with the dipole transition moments. For HO 2, using a Q = 11 pseudopotential (describing the holmium atom in the 4f 106s 25d 1 electronic state), two transitions from the ground state σg2σu2πu2 to the states with principal excitations σu → πg and π u → σ g∗ are predicted at 499 and 524 nm. These two lines, with predicted close intensities, correlate nicely with the observed features at 498/504 and 558/563nm in the spectrum of matrix-isolated HO 2.

Energy Efficient Probabilistic Broadcasting for Mobile Ad-Hoc Network

NASA Astrophysics Data System (ADS)

Kumar, Sumit; Mehfuz, Shabana

2017-06-01

In mobile ad-hoc network (MANETs) flooding method is used for broadcasting route request (RREQ) packet from one node to another node for route discovery. This is the simplest method of broadcasting of RREQ packets but it often results in broadcast storm problem, originating collisions and congestion of packets in the network. A probabilistic broadcasting is one of the widely used broadcasting scheme for route discovery in MANETs and provides solution for broadcasting storm problem. But it does not consider limited energy of the battery of the nodes. In this paper, a new energy efficient probabilistic broadcasting (EEPB) is proposed in which probability of broadcasting RREQs is calculated with respect to remaining energy of nodes. The analysis of simulation results clearly indicate that an EEPB route discovery scheme in ad-hoc on demand distance vector (AODV) can increase the network lifetime with a decrease in the average power consumption and RREQ packet overhead. It also decreases the number of dropped packets in the network, in comparison to other EEPB schemes like energy constraint gossip (ECG), energy aware gossip (EAG), energy based gossip (EBG) and network lifetime through energy efficient broadcast gossip (NEBG).

An Energy-Efficient Secure Routing and Key Management Scheme for Mobile Sinks in Wireless Sensor Networks Using Deployment Knowledge

PubMed Central

Hung, Le Xuan; Canh, Ngo Trong; Lee, Sungyoung; Lee, Young-Koo; Lee, Heejo

2008-01-01

For many sensor network applications such as military or homeland security, it is essential for users (sinks) to access the sensor network while they are moving. Sink mobility brings new challenges to secure routing in large-scale sensor networks. Previous studies on sink mobility have mainly focused on efficiency and effectiveness of data dissemination without security consideration. Also, studies and experiences have shown that considering security during design time is the best way to provide security for sensor network routing. This paper presents an energy-efficient secure routing and key management for mobile sinks in sensor networks, called SCODEplus. It is a significant extension of our previous study in five aspects: (1) Key management scheme and routing protocol are considered during design time to increase security and efficiency; (2) The network topology is organized in a hexagonal plane which supports more efficiency than previous square-grid topology; (3) The key management scheme can eliminate the impacts of node compromise attacks on links between non-compromised nodes; (4) Sensor node deployment is based on Gaussian distribution which is more realistic than uniform distribution; (5) No GPS or like is required to provide sensor node location information. Our security analysis demonstrates that the proposed scheme can defend against common attacks in sensor networks including node compromise attacks, replay attacks, selective forwarding attacks, sinkhole and wormhole, Sybil attacks, HELLO flood attacks. Both mathematical and simulation-based performance evaluation show that the SCODEplus significantly reduces the communication overhead, energy consumption, packet delivery latency while it always delivers more than 97 percent of packets successfully. PMID:27873956

An Energy-Efficient Secure Routing and Key Management Scheme for Mobile Sinks in Wireless Sensor Networks Using Deployment Knowledge.

PubMed

Hung, Le Xuan; Canh, Ngo Trong; Lee, Sungyoung; Lee, Young-Koo; Lee, Heejo

2008-12-03

For many sensor network applications such as military or homeland security, it is essential for users (sinks) to access the sensor network while they are moving. Sink mobility brings new challenges to secure routing in large-scale sensor networks. Previous studies on sink mobility have mainly focused on efficiency and effectiveness of data dissemination without security consideration. Also, studies and experiences have shown that considering security during design time is the best way to provide security for sensor network routing. This paper presents an energy-efficient secure routing and key management for mobile sinks in sensor networks, called SCODE plus . It is a significant extension of our previous study in five aspects: (1) Key management scheme and routing protocol are considered during design time to increase security and efficiency; (2) The network topology is organized in a hexagonal plane which supports more efficiency than previous square-grid topology; (3) The key management scheme can eliminate the impacts of node compromise attacks on links between non-compromised nodes; (4) Sensor node deployment is based on Gaussian distribution which is more realistic than uniform distribution; (5) No GPS or like is required to provide sensor node location information. Our security analysis demonstrates that the proposed scheme can defend against common attacks in sensor networks including node compromise attacks, replay attacks, selective forwarding attacks, sinkhole and wormhole, Sybil attacks, HELLO flood attacks. Both mathematical and simulation-based performance evaluation show that the SCODE plus significantly reduces the communication overhead, energy consumption, packet delivery latency while it always delivers more than 97 percent of packets successfully.

Simulating contrast inversion in atomic force microscopy imaging with real-space pseudopotentials

NASA Astrophysics Data System (ADS)

Lee, Alex J.; Sakai, Yuki; Chelikowsky, James R.

2017-02-01

Atomic force microscopy (AFM) measurements have reported contrast inversions for systems such as Cu2N and graphene that can hamper image interpretation and characterization. Here, we apply a simulation method based on ab initio real-space pseudopotentials to gain an understanding of the tip-sample interactions that influence the inversion. We find that chemically reactive tips induce an attractive binding force that results in the contrast inversion. We find that the inversion is tip height dependent and not observed when using less reactive CO-functionalized tips.

TripSense: A Trust-Based Vehicular Platoon Crowdsensing Scheme with Privacy Preservation in VANETs

PubMed Central

Hu, Hao; Lu, Rongxing; Huang, Cheng; Zhang, Zonghua

2016-01-01

In this paper, we propose a trust-based vehicular platoon crowdsensing scheme, named TripSense, in VANET. The proposed TripSense scheme introduces a trust-based system to evaluate vehicles’ sensing abilities and then selects the more capable vehicles in order to improve sensing results accuracy. In addition, the sensing tasks are accomplished by platoon member vehicles and preprocessed by platoon head vehicles before the data are uploaded to server. Hence, it is less time-consuming and more efficient compared with the way where the data are submitted by individual platoon member vehicles. Hence it is more suitable in ephemeral networks like VANET. Moreover, our proposed TripSense scheme integrates unlinkable pseudo-ID techniques to achieve PM vehicle identity privacy, and employs a privacy-preserving sensing vehicle selection scheme without involving the PM vehicle’s trust score to keep its location privacy. Detailed security analysis shows that our proposed TripSense scheme not only achieves desirable privacy requirements but also resists against attacks launched by adversaries. In addition, extensive simulations are conducted to show the correctness and effectiveness of our proposed scheme. PMID:27258287

An efficient (t,n) threshold quantum secret sharing without entanglement

NASA Astrophysics Data System (ADS)

Qin, Huawang; Dai, Yuewei

2016-04-01

An efficient (t,n) threshold quantum secret sharing (QSS) scheme is proposed. In our scheme, the Hash function is used to check the eavesdropping, and no particles need to be published. So the utilization efficiency of the particles is real 100%. No entanglement is used in our scheme. The dealer uses the single particles to encode the secret information, and the participants get the secret through measuring the single particles. Compared to the existing schemes, our scheme is simpler and more efficient.

Implementation of Dipolar Resonant Excitation for Collision Induced Dissociation with Ion Mobility/Time-of-Flight MS

PubMed Central

Webb, Ian K.; Chen, Tsung-Chi; Danielson, William F.; Ibrahim, Yehia M.; Tang, Keqi; Anderson, Gordon A.; Smith, Richard D.

2014-01-01

An ion mobility/time-of-flight mass spectrometer (IMS/TOF MS) platform that allows for resonant excitation collision induced dissociation (CID) is presented. Highly efficient, mass-resolved fragmentation without additional excitation of product ions was accomplished and over-fragmentation common in beam-type CID experiments was alleviated. A quadrupole ion guide was modified to apply a dipolar AC signal across a pair of rods for resonant excitation. The method was characterized with singly protonated methionine enkephalin and triply protonated peptide angiotensin I, yielding maximum CID efficiencies of 44% and 84%, respectively. The Mathieu qx,y parameter was set at 0.707 for these experiments to maximize pseudopotential well depths and CID efficiencies. Resonant excitation CID was compared to beam-type CID for the peptide mixture. The ability to apply resonant waveforms in mobility-resolved windows is demonstrated with a peptide mixture yielding fragmentation over a range of mass-to-charge (m/z) ratios within a single IMS-MS analysis. PMID:24470195

First-principles investigation for some physical properties of some fluoroperovskites compounds ABF3 (A = K, Na; B = Mg, Zn)

NASA Astrophysics Data System (ADS)

Bakri, Badis; Driss, Zied; Berri, Saadi; Khenata, Rabah

2017-12-01

In this work, the structural, electronic and optical properties of fluoroperovskite ABF3 (A = K, Na; B = Mg, Zn) were studied using two different approaches: the full-potential linearized augmented plane wave method and the pseudo-potential plane wave scheme in the frame of generalized gradient approximation features such as the lattice constant, bulk modulus and its pressure derivative are reported. The ground state properties of these compounds such as the equilibrium lattice constant and the bulk modulus are in good agreement with the experimental results. The first principles calculations were performed to study the electronic structures of ABF3(A = K, Na; B = Mg, Zn) compounds and the results indicated that these four compounds are indirect band gap insulators. The optical properties are analysed and the source of some peaks in the spectra is discussed. Besides, the dielectric function, refractive index and extinction coefficient for radiation up to 25 eV have also been reported and discussed.

Near transferable phenomenological n-body potentials for noble metals

NASA Astrophysics Data System (ADS)

Pontikis, Vassilis; Baldinozzi, Gianguido; Luneville, Laurence; Simeone, David

2017-09-01

We present a semi-empirical model of cohesion in noble metals with suitable parameters reproducing a selected set of experimental properties of perfect and defective lattices in noble metals. It consists of two short-range, n-body terms accounting respectively for attractive and repulsive interactions, the former deriving from the second moment approximation of the tight-binding scheme and the latter from the gas approximation of the kinetic energy of electrons. The stability of the face centred cubic versus the hexagonal compact stacking is obtained via a long-range, pairwise function of customary use with ionic pseudo-potentials. Lattice dynamics, molecular statics, molecular dynamics and nudged elastic band calculations show that, unlike previous potentials, this cohesion model reproduces and predicts quite accurately thermodynamic properties in noble metals. In particular, computed surface energies, largely underestimated by existing empirical cohesion models, compare favourably with measured values, whereas predicted unstable stacking-fault energy profiles fit almost perfectly ab initio evaluations from the literature. All together the results suggest that this semi-empirical model is nearly transferable.

Near transferable phenomenological n-body potentials for noble metals.

PubMed

Pontikis, Vassilis; Baldinozzi, Gianguido; Luneville, Laurence; Simeone, David

2017-09-06

We present a semi-empirical model of cohesion in noble metals with suitable parameters reproducing a selected set of experimental properties of perfect and defective lattices in noble metals. It consists of two short-range, n-body terms accounting respectively for attractive and repulsive interactions, the former deriving from the second moment approximation of the tight-binding scheme and the latter from the gas approximation of the kinetic energy of electrons. The stability of the face centred cubic versus the hexagonal compact stacking is obtained via a long-range, pairwise function of customary use with ionic pseudo-potentials. Lattice dynamics, molecular statics, molecular dynamics and nudged elastic band calculations show that, unlike previous potentials, this cohesion model reproduces and predicts quite accurately thermodynamic properties in noble metals. In particular, computed surface energies, largely underestimated by existing empirical cohesion models, compare favourably with measured values, whereas predicted unstable stacking-fault energy profiles fit almost perfectly ab initio evaluations from the literature. All together the results suggest that this semi-empirical model is nearly transferable.

Orthogonal polynomial projectors for the Projector Augmented Wave (PAW) formalism.

NASA Astrophysics Data System (ADS)

Holzwarth, N. A. W.; Matthews, G. E.; Tackett, A. R.; Dunning, R. B.

1998-03-01

The PAW method for density functional electronic structure calculations developed by Blöchl(Phys. Rev. B 50), 17953 (1994) and also used by our group(Phys. Rev. B 55), 2005 (1997) has numerical advantages of a pseudopotential technique while retaining the physics of an all-electron formalism. We describe a new method for generating the necessary set of atom-centered projector and basis functions, based on choosing the projector functions from a set of orthogonal polynomials multiplied by a localizing weight factor. Numerical benefits of the new scheme result from having direct control of the shape of the projector functions and from the use of a simple repulsive local potential term to eliminate ``ghost state" problems, which can haunt calculations of this kind. We demonstrate the method by calculating the cohesive energies of CaF2 and Mo and the density of states of CaMoO4 which shows detailed agreement with LAPW results over a 66 eV range of energy including upper core, valence, and conduction band states.

Elastic constants and pressure derivative of elastic constants of Si1-xGex solid solution

NASA Astrophysics Data System (ADS)

Jivani, A. R.; Baria, J. K.; Vyas, P. S.; Jani, A. R.

2013-02-01

Elastic properties of Si1-xGex solid solution with arbitrary (atomic) concentration (x) are studied using the pseudo-alloy atom model based on the pseudopotential theory and on the higher-order perturbation scheme with the application of our own proposed model potential. We have used local-field correction function proposed by Sarkar et al to study Si-Ge system. The Elastic constants and pressure derivatives of elastic constants of the solid solution is investigated with different concentration x of Ge. It is found in the present study that the calculated numerical values of the aforesaid physical properties of Si-Ge system are function of x. The elastic constants (C11, C12 and C44) decrease linearly with increase in concentration x and pressure derivative of elastic constants (C11, C12 and C44) increase with the concentration x of Ge. This study provides better set of theoretical results for such solid solution for further comparison either with theoretical or experimental results.

Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions.

PubMed

Dixit, H; Lamoen, D; Partoens, B

2013-01-23

CdO in the rocksalt structure is an indirect band gap semiconductor. Thus, in order to determine its band gap one needs to calculate the complete band structure. However, in practice, the exact evaluation of the quasiparticle band structure for the large number of k-points which constitute the different symmetry lines in the Brillouin zone can be an extremely demanding task compared to the standard density functional theory (DFT) calculation. In this paper we report the full quasiparticle band structure of CdO using a plane-wave pseudopotential approach. In order to reduce the computational effort and time, we make use of maximally localized Wannier functions (MLWFs). The MLWFs offer a highly accurate method for interpolation of the DFT or GW band structure from a coarse k-point mesh in the irreducible Brillouin zone, resulting in a much reduced computational effort. The present paper discusses the technical details of the scheme along with the results obtained for the quasiparticle band gap and the electron effective mass.

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

Filinov, A.V.; Golubnychiy, V.O.; Bonitz, M.

Extending our previous work [A.V. Filinov et al., J. Phys. A 36, 5957 (2003)], we present a detailed discussion of accuracy and practical applications of finite-temperature pseudopotentials for two-component Coulomb systems. Different pseudopotentials are discussed: (i) the diagonal Kelbg potential, (ii) the off-diagonal Kelbg potential, (iii) the improved diagonal Kelbg potential, (iv) an effective potential obtained with the Feynman-Kleinert variational principle, and (v) the 'exact' quantum pair potential derived from the two-particle density matrix. For the improved diagonal Kelbg potential, a simple temperature-dependent fit is derived which accurately reproduces the 'exact' pair potential in the whole temperature range. The derivedmore » pseudopotentials are then used in path integral Monte Carlo and molecular-dynamics (MD) simulations to obtain thermodynamical properties of strongly coupled hydrogen. It is demonstrated that classical MD simulations with spin-dependent interaction potentials for the electrons allow for an accurate description of the internal energy of hydrogen in the difficult regime of partial ionization down to the temperatures of about 60 000 K. Finally, we point out an interesting relationship between the quantum potentials and the effective potentials used in density-functional theory.« less

Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation

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

Green, Timothy F. G., E-mail: tim.green@materials.ox.ac.uk; Yates, Jonathan R., E-mail: jonathan.yates@materials.ox.ac.uk

2014-06-21

We present a method for the first-principles calculation of nuclear magnetic resonance (NMR) J-coupling in extended systems using state-of-the-art ultrasoft pseudopotentials and including scalar-relativistic effects. The use of ultrasoft pseudopotentials is allowed by extending the projector augmented wave (PAW) method of Joyce et al. [J. Chem. Phys. 127, 204107 (2007)]. We benchmark it against existing local-orbital quantum chemical calculations and experiments for small molecules containing light elements, with good agreement. Scalar-relativistic effects are included at the zeroth-order regular approximation level of theory and benchmarked against existing local-orbital quantum chemical calculations and experiments for a number of small molecules containing themore » heavy row six elements W, Pt, Hg, Tl, and Pb, with good agreement. Finally, {sup 1}J(P-Ag) and {sup 2}J(P-Ag-P) couplings are calculated in some larger molecular crystals and compared against solid-state NMR experiments. Some remarks are also made as to improving the numerical stability of dipole perturbations using PAW.« less

Eliminating cubic terms in the pseudopotential lattice Boltzmann model for multiphase flow

NASA Astrophysics Data System (ADS)

Huang, Rongzong; Wu, Huiying; Adams, Nikolaus A.

2018-05-01

It is well recognized that there exist additional cubic terms of velocity in the lattice Boltzmann (LB) model based on the standard lattice. In this work, elimination of these cubic terms in the pseudopotential LB model for multiphase flow is investigated, where the force term and density gradient are considered. By retaining high-order (≥3 ) Hermite terms in the equilibrium distribution function and the discrete force term, as well as introducing correction terms in the LB equation, the additional cubic terms of velocity are entirely eliminated. With this technique, the computational simplicity of the pseudopotential LB model is well maintained. Numerical tests, including stationary and moving flat and circular interface problems, are carried out to show the effects of such cubic terms on the simulation of multiphase flow. It is found that the elimination of additional cubic terms is beneficial to reduce the numerical error, especially when the velocity is relatively large. Numerical results also suggest that these cubic terms mainly take effect in the interfacial region and that the density-gradient-related cubic terms are more important than the other cubic terms for multiphase flow.

A Dynamic Resilience Approach for WDM Optical Networks

NASA Astrophysics Data System (ADS)

Garg, Amit Kumar

2017-12-01

Optical fibres have been developed as a transmission medium to carry traffic in order to provide various services in telecommunications platform. Failure of this fibre caused loss of data which can interrupt communication services. This paper has been focused only on survivable schemes in order to guarantee both protection and restoration in WDM optical networks. In this paper, a dynamic resilience approach has been proposed whose objective is to route the flows in a way which minimizes the total amount of bandwidth used for working and protection paths. In the proposed approach, path-based protection is utilized because it yields lower overhead and is also suitable for global optimization where, in case of a single link failure, all the flows utilizing the failed link are re-routed to a pre-computed set of paths. The simulation results demonstrate that proposed approach is much more efficient as it provides better quality of services (QoS) in terms of network resource utilization, blocking probability etc. as compared to conventional protection and restoration schemes. The proposed approach seems to offer an attractive combination of features, with both ring like speed and mesh-like efficiency.

BARI+: A Biometric Based Distributed Key Management Approach for Wireless Body Area Networks

PubMed Central

Muhammad, Khaliq-ur-Rahman Raazi Syed; Lee, Heejo; Lee, Sungyoung; Lee, Young-Koo

2010-01-01

Wireless body area networks (WBAN) consist of resource constrained sensing devices just like other wireless sensor networks (WSN). However, they differ from WSN in topology, scale and security requirements. Due to these differences, key management schemes designed for WSN are inefficient and unnecessarily complex when applied to WBAN. Considering the key management issue, WBAN are also different from WPAN because WBAN can use random biometric measurements as keys. We highlight the differences between WSN and WBAN and propose an efficient key management scheme, which makes use of biometrics and is specifically designed for WBAN domain. PMID:22319333

Application of Biased Metropolis Algorithms: From protons to proteins

PubMed Central

Bazavov, Alexei; Berg, Bernd A.; Zhou, Huan-Xiang

2015-01-01

We show that sampling with a biased Metropolis scheme is essentially equivalent to using the heatbath algorithm. However, the biased Metropolis method can also be applied when an efficient heatbath algorithm does not exist. This is first illustrated with an example from high energy physics (lattice gauge theory simulations). We then illustrate the Rugged Metropolis method, which is based on a similar biased updating scheme, but aims at very different applications. The goal of such applications is to locate the most likely configurations in a rugged free energy landscape, which is most relevant for simulations of biomolecules. PMID:26612967

Neural network decoder for quantum error correcting codes

NASA Astrophysics Data System (ADS)

Krastanov, Stefan; Jiang, Liang

Artificial neural networks form a family of extremely powerful - albeit still poorly understood - tools used in anything from image and sound recognition through text generation to, in our case, decoding. We present a straightforward Recurrent Neural Network architecture capable of deducing the correcting procedure for a quantum error-correcting code from a set of repeated stabilizer measurements. We discuss the fault-tolerance of our scheme and the cost of training the neural network for a system of a realistic size. Such decoders are especially interesting when applied to codes, like the quantum LDPC codes, that lack known efficient decoding schemes.

BARI+: a biometric based distributed key management approach for wireless body area networks.

PubMed

Muhammad, Khaliq-ur-Rahman Raazi Syed; Lee, Heejo; Lee, Sungyoung; Lee, Young-Koo

2010-01-01

Wireless body area networks (WBAN) consist of resource constrained sensing devices just like other wireless sensor networks (WSN). However, they differ from WSN in topology, scale and security requirements. Due to these differences, key management schemes designed for WSN are inefficient and unnecessarily complex when applied to WBAN. Considering the key management issue, WBAN are also different from WPAN because WBAN can use random biometric measurements as keys. We highlight the differences between WSN and WBAN and propose an efficient key management scheme, which makes use of biometrics and is specifically designed for WBAN domain.

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

Lehtomäki, Jouko; Makkonen, Ilja; Harju, Ari

We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector augmented-wave method (PAW) in combination with real-space methods, we overcome some obstacles faced by other available implementation schemes. Specifically, the advantages of using the PAW method are twofold. First, PAW reproduces all-electron values offering freedom in adjusting the convergence parameters and the atomic setups allow tuning the numerical accuracy per element. Second, PAW can provide a solution to some of the convergence problems exhibited in othermore » OFDFT implementations based on Kohn-Sham (KS) codes. Using PAW and real-space methods, our orbital-free results agree with the reference all-electron values with a mean absolute error of 10 meV and the number of iterations required by the self-consistent cycle is comparable to the KS method. The comparison of all-electron and pseudopotential bulk modulus and lattice constant reveal an enormous difference, demonstrating that in order to assess the performance of OFDFT functionals it is necessary to use implementations that obtain all-electron values. The proposed combination of methods is the most promising route currently available. We finally show that a parametrized kinetic energy functional can give lattice constants and bulk moduli comparable in accuracy to those obtained by the KS PBE method, exemplified with the case of diamond.« less

Carrier relaxation mechanisms in self-assembled (In,Ga)As/GaAs quantum dots: Efficient P→S Auger relaxation of electrons

NASA Astrophysics Data System (ADS)

Narvaez, Gustavo A.; Bester, Gabriel; Zunger, Alex

2006-08-01

We calculate the P -shell-to- S -shell decay lifetime τ(P→S) of electrons in lens-shaped self-assembled (In,Ga)As/GaAs dots due to Auger electron-hole scattering within an atomistic pseudopotential-based approach. We find that this relaxation mechanism leads to fast decay of τ(P→S)˜1-7ps for dots of different sizes. Our calculated Auger-type P -shell-to- S -shell decay lifetimes τ(P→S) compare well to data in (In,Ga)As/GaAs dots, showing that as long as both electrons and holes are present there is no need for an alternative polaron mechanism.

Microscopic models of non-radiative and high-current effects in LEDs: state of the art and future developments

NASA Astrophysics Data System (ADS)

Bertazzi, Francesco; Goano, Michele; Calciati, Marco; Zhou, Xiangyu; Ghione, Giovanni; Bellotti, Enrico

2014-02-01

Auger recombination is at the hearth of the debate on droop, the decline of the internal quantum efficiency at high injection levels. The theory of Auger recombination in quantum wells is reviewed. The proposed microscopic model is based on a full-Brillouin-zone description of the electronic structure obtained by nonlocal empirical pseudopotential calculations and the linear combination of bulk bands. The lack of momentum conservation along the confining direction in InGaN/GaN quantum wells enhances direct (i.e. phononless) Auger transitions, leading to Auger coefficients in the range of those predicted for phonon-dressed processes in bulk InGaN.

A secure and efficient password-based user authentication scheme using smart cards for the integrated EPR information system.

PubMed

Lee, Tian-Fu; Chang, I-Pin; Lin, Tsung-Hung; Wang, Ching-Cheng

2013-06-01

The integrated EPR information system supports convenient and rapid e-medicine services. A secure and efficient authentication scheme for the integrated EPR information system provides safeguarding patients' electronic patient records (EPRs) and helps health care workers and medical personnel to rapidly making correct clinical decisions. Recently, Wu et al. proposed an efficient password-based user authentication scheme using smart cards for the integrated EPR information system, and claimed that the proposed scheme could resist various malicious attacks. However, their scheme is still vulnerable to lost smart card and stolen verifier attacks. This investigation discusses these weaknesses and proposes a secure and efficient authentication scheme for the integrated EPR information system as alternative. Compared with related approaches, the proposed scheme not only retains a lower computational cost and does not require verifier tables for storing users' secrets, but also solves the security problems in previous schemes and withstands possible attacks.

Quantum attack-resistent certificateless multi-receiver signcryption scheme.

PubMed

Li, Huixian; Chen, Xubao; Pang, Liaojun; Shi, Weisong

2013-01-01

The existing certificateless signcryption schemes were designed mainly based on the traditional public key cryptography, in which the security relies on the hard problems, such as factor decomposition and discrete logarithm. However, these problems will be easily solved by the quantum computing. So the existing certificateless signcryption schemes are vulnerable to the quantum attack. Multivariate public key cryptography (MPKC), which can resist the quantum attack, is one of the alternative solutions to guarantee the security of communications in the post-quantum age. Motivated by these concerns, we proposed a new construction of the certificateless multi-receiver signcryption scheme (CLMSC) based on MPKC. The new scheme inherits the security of MPKC, which can withstand the quantum attack. Multivariate quadratic polynomial operations, which have lower computation complexity than bilinear pairing operations, are employed in signcrypting a message for a certain number of receivers in our scheme. Security analysis shows that our scheme is a secure MPKC-based scheme. We proved its security under the hardness of the Multivariate Quadratic (MQ) problem and its unforgeability under the Isomorphism of Polynomials (IP) assumption in the random oracle model. The analysis results show that our scheme also has the security properties of non-repudiation, perfect forward secrecy, perfect backward secrecy and public verifiability. Compared with the existing schemes in terms of computation complexity and ciphertext length, our scheme is more efficient, which makes it suitable for terminals with low computation capacity like smart cards.

Multi-party semi-quantum key distribution-convertible multi-party semi-quantum secret sharing

NASA Astrophysics Data System (ADS)

Yu, Kun-Fei; Gu, Jun; Hwang, Tzonelih; Gope, Prosanta

2017-08-01

This paper proposes a multi-party semi-quantum secret sharing (MSQSS) protocol which allows a quantum party (manager) to share a secret among several classical parties (agents) based on GHZ-like states. By utilizing the special properties of GHZ-like states, the proposed scheme can easily detect outside eavesdropping attacks and has the highest qubit efficiency among the existing MSQSS protocols. Then, we illustrate an efficient way to convert the proposed MSQSS protocol into a multi-party semi-quantum key distribution (MSQKD) protocol. The proposed approach is even useful to convert all the existing measure-resend type of semi-quantum secret sharing protocols into semi-quantum key distribution protocols.

Towards social autonomous vehicles: Efficient collision avoidance scheme using Richardson's arms race model.

PubMed

Riaz, Faisal; Niazi, Muaz A

2017-01-01

This paper presents the concept of a social autonomous agent to conceptualize such Autonomous Vehicles (AVs), which interacts with other AVs using social manners similar to human behavior. The presented AVs also have the capability of predicting intentions, i.e. mentalizing and copying the actions of each other, i.e. mirroring. Exploratory Agent Based Modeling (EABM) level of the Cognitive Agent Based Computing (CABC) framework has been utilized to design the proposed social agent. Furthermore, to emulate the functionality of mentalizing and mirroring modules of proposed social agent, a tailored mathematical model of the Richardson's arms race model has also been presented. The performance of the proposed social agent has been validated at two levels-firstly it has been simulated using NetLogo, a standard agent-based modeling tool and also, at a practical level using a prototype AV. The simulation results have confirmed that the proposed social agent-based collision avoidance strategy is 78.52% more efficient than Random walk based collision avoidance strategy in congested flock-like topologies. Whereas practical results have confirmed that the proposed scheme can avoid rear end and lateral collisions with the efficiency of 99.876% as compared with the IEEE 802.11n-based existing state of the art mirroring neuron-based collision avoidance scheme.

Towards social autonomous vehicles: Efficient collision avoidance scheme using Richardson’s arms race model

PubMed Central

Niazi, Muaz A.

2017-01-01

This paper presents the concept of a social autonomous agent to conceptualize such Autonomous Vehicles (AVs), which interacts with other AVs using social manners similar to human behavior. The presented AVs also have the capability of predicting intentions, i.e. mentalizing and copying the actions of each other, i.e. mirroring. Exploratory Agent Based Modeling (EABM) level of the Cognitive Agent Based Computing (CABC) framework has been utilized to design the proposed social agent. Furthermore, to emulate the functionality of mentalizing and mirroring modules of proposed social agent, a tailored mathematical model of the Richardson’s arms race model has also been presented. The performance of the proposed social agent has been validated at two levels–firstly it has been simulated using NetLogo, a standard agent-based modeling tool and also, at a practical level using a prototype AV. The simulation results have confirmed that the proposed social agent-based collision avoidance strategy is 78.52% more efficient than Random walk based collision avoidance strategy in congested flock-like topologies. Whereas practical results have confirmed that the proposed scheme can avoid rear end and lateral collisions with the efficiency of 99.876% as compared with the IEEE 802.11n-based existing state of the art mirroring neuron-based collision avoidance scheme. PMID:29040294

An efficient chaotic maps-based authentication and key agreement scheme using smartcards for telecare medicine information systems.

PubMed

Lee, Tian-Fu

2013-12-01

A smartcard-based authentication and key agreement scheme for telecare medicine information systems enables patients, doctors, nurses and health visitors to use smartcards for secure login to medical information systems. Authorized users can then efficiently access remote services provided by the medicine information systems through public networks. Guo and Chang recently improved the efficiency of a smartcard authentication and key agreement scheme by using chaotic maps. Later, Hao et al. reported that the scheme developed by Guo and Chang had two weaknesses: inability to provide anonymity and inefficient double secrets. Therefore, Hao et al. proposed an authentication scheme for telecare medicine information systems that solved these weaknesses and improved performance. However, a limitation in both schemes is their violation of the contributory property of key agreements. This investigation discusses these weaknesses and proposes a new smartcard-based authentication and key agreement scheme that uses chaotic maps for telecare medicine information systems. Compared to conventional schemes, the proposed scheme provides fewer weaknesses, better security, and more efficiency.

Unconditionally energy stable time stepping scheme for Cahn–Morral equation: Application to multi-component spinodal decomposition and optimal space tiling

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

Tavakoli, Rouhollah, E-mail: rtavakoli@sharif.ir

An unconditionally energy stable time stepping scheme is introduced to solve Cahn–Morral-like equations in the present study. It is constructed based on the combination of David Eyre's time stepping scheme and Schur complement approach. Although the presented method is general and independent of the choice of homogeneous free energy density function term, logarithmic and polynomial energy functions are specifically considered in this paper. The method is applied to study the spinodal decomposition in multi-component systems and optimal space tiling problems. A penalization strategy is developed, in the case of later problem, to avoid trivial solutions. Extensive numerical experiments demonstrate themore » success and performance of the presented method. According to the numerical results, the method is convergent and energy stable, independent of the choice of time stepsize. Its MATLAB implementation is included in the appendix for the numerical evaluation of algorithm and reproduction of the presented results. -- Highlights: •Extension of Eyre's convex–concave splitting scheme to multiphase systems. •Efficient solution of spinodal decomposition in multi-component systems. •Efficient solution of least perimeter periodic space partitioning problem. •Developing a penalization strategy to avoid trivial solutions. •Presentation of MATLAB implementation of the introduced algorithm.« less

An exponential time-integrator scheme for steady and unsteady inviscid flows

NASA Astrophysics Data System (ADS)

Li, Shu-Jie; Luo, Li-Shi; Wang, Z. J.; Ju, Lili

2018-07-01

An exponential time-integrator scheme of second-order accuracy based on the predictor-corrector methodology, denoted PCEXP, is developed to solve multi-dimensional nonlinear partial differential equations pertaining to fluid dynamics. The effective and efficient implementation of PCEXP is realized by means of the Krylov method. The linear stability and truncation error are analyzed through a one-dimensional model equation. The proposed PCEXP scheme is applied to the Euler equations discretized with a discontinuous Galerkin method in both two and three dimensions. The effectiveness and efficiency of the PCEXP scheme are demonstrated for both steady and unsteady inviscid flows. The accuracy and efficiency of the PCEXP scheme are verified and validated through comparisons with the explicit third-order total variation diminishing Runge-Kutta scheme (TVDRK3), the implicit backward Euler (BE) and the implicit second-order backward difference formula (BDF2). For unsteady flows, the PCEXP scheme generates a temporal error much smaller than the BDF2 scheme does, while maintaining the expected acceleration at the same time. Moreover, the PCEXP scheme is also shown to achieve the computational efficiency comparable to the implicit schemes for steady flows.

A Novel Scheme for an Energy Efficient Internet of Things Based on Wireless Sensor Networks.

PubMed

Rani, Shalli; Talwar, Rajneesh; Malhotra, Jyoteesh; Ahmed, Syed Hassan; Sarkar, Mahasweta; Song, Houbing

2015-11-12

One of the emerging networking standards that gap between the physical world and the cyber one is the Internet of Things. In the Internet of Things, smart objects communicate with each other, data are gathered and certain requests of users are satisfied by different queried data. The development of energy efficient schemes for the IoT is a challenging issue as the IoT becomes more complex due to its large scale the current techniques of wireless sensor networks cannot be applied directly to the IoT. To achieve the green networked IoT, this paper addresses energy efficiency issues by proposing a novel deployment scheme. This scheme, introduces: (1) a hierarchical network design; (2) a model for the energy efficient IoT; (3) a minimum energy consumption transmission algorithm to implement the optimal model. The simulation results show that the new scheme is more energy efficient and flexible than traditional WSN schemes and consequently it can be implemented for efficient communication in the IoT.

A Novel Scheme for an Energy Efficient Internet of Things Based on Wireless Sensor Networks

PubMed Central

Rani, Shalli; Talwar, Rajneesh; Malhotra, Jyoteesh; Ahmed, Syed Hassan; Sarkar, Mahasweta; Song, Houbing

2015-01-01

One of the emerging networking standards that gap between the physical world and the cyber one is the Internet of Things. In the Internet of Things, smart objects communicate with each other, data are gathered and certain requests of users are satisfied by different queried data. The development of energy efficient schemes for the IoT is a challenging issue as the IoT becomes more complex due to its large scale the current techniques of wireless sensor networks cannot be applied directly to the IoT. To achieve the green networked IoT, this paper addresses energy efficiency issues by proposing a novel deployment scheme. This scheme, introduces: (1) a hierarchical network design; (2) a model for the energy efficient IoT; (3) a minimum energy consumption transmission algorithm to implement the optimal model. The simulation results show that the new scheme is more energy efficient and flexible than traditional WSN schemes and consequently it can be implemented for efficient communication in the IoT. PMID:26569260

Multistack integration of three-dimensional hyperbranched anatase titania architectures for high-efficiency dye-sensitized solar cells.

PubMed

Wu, Wu-Qiang; Xu, Yang-Fan; Rao, Hua-Shang; Su, Cheng-Yong; Kuang, Dai-Bin

2014-04-30

An unprecedented attempt was conducted on suitably functionalized integration of three-dimensional hyperbranched titania architectures for efficient multistack photoanode, constructed via layer-by-layer assembly of hyperbranched hierarchical tree-like titania nanowires (underlayer), branched hierarchical rambutan-like titania hollow submicrometer-sized spheres (intermediate layer), and hyperbranched hierarchical urchin-like titania micrometer-sized spheres (top layer). Owing to favorable charge-collection, superior light harvesting efficiency and extended electron lifetime, the multilayered TiO2-based devices showed greater J(sc) and V(oc) than those of a conventional TiO2 nanoparticle (TNP), and an overall power conversion efficiency of 11.01% (J(sc) = 18.53 mA cm(-2); V(oc) = 827 mV and FF = 0.72) was attained, which remarkably outperformed that of a TNP-based reference cell (η = 7.62%) with a similar film thickness. Meanwhile, the facile and operable film-fabricating technique (hydrothermal and drop-casting) provides a promising scheme and great simplicity for high performance/cost ratio photovoltaic device processability in a sustainable way.

A pseudopotential approach to the superconducting state properties of metallic glass ?

NASA Astrophysics Data System (ADS)

Sharma, Ritu; Sharma, K. S.

1997-08-01

The superconducting state properties of the metallic glass 0953-2048/10/8/005/img2 have been investigated in the BCS - Eliashberg - McMillan framework by extending this theory to the binary metal glasses. Pseudo ions with average properties have been considered to replace both types of ions in the system. Values of the superconducting state parameters, namely electron - phonon coupling strength 0953-2048/10/8/005/img3, Coloumb pseudopotential 0953-2048/10/8/005/img4, transition temperature 0953-2048/10/8/005/img5, isotope effect exponent 0953-2048/10/8/005/img6 and interaction strength 0953-2048/10/8/005/img7 have been worked out using Ashcroft's potential and the linear potential due to Sharma and Kachhava along with six different forms of dielectric screening. The form factors directly obtained from the screened pseudopotential of Veljkovic and Slavic have also been used to explicitly observe the effect of the dielectric screening on 0953-2048/10/8/005/img8 and 0953-2048/10/8/005/img9 through 0953-2048/10/8/005/img10. The results obtained established the presence of a superconducting phase in 0953-2048/10/8/005/img2 glass.

Electronic excitation of H{sub 2} by electron impact using soft norm-conserving pseudopotentials

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

Natalense, A.P.; Sartori, C.S.; Ferreira, L.G.

1996-12-01

We calculate electronic excitation cross sections for the {ital b}{sup 3}{Sigma}{sup +}{sub {ital u}} {ital a}{sup 3}{Sigma}{sup +}{sub {ital g}} {ital c}{sup 3}{Pi}{sub {ital u}}, and {ital d}{sup 3}{Pi}{sub {ital u}} states of H{sub 2} by electron impact. Our results were obtained with the Schwinger multichannel method with pseudopotentials and real potentials at the two-channel level of approximation. Pseudo-H atoms are used to generate H{sub 2} molecules with almost the same low-energy spectrum as the real molecules. We show that the dynamics of the electronic excitation process of the pseudomolecules by electron impact is very similar to the real case.more » Our results support the idea that pseudopotentials can be used to obtain reliable molecular electronic excitation cross sections by low-energy electron impact, confirming the expectations of previous studies with CH{sub 2}O [Bettega {ital et} {ital al}., Phys. Rev. A {bold 25}, 1111 (1993)] and HBr [Rescigno, J. Chem. Phys. {bold 104}, 125 (1996)]. {copyright} {ital 1996 The American Physical Society.}« less

Efficient high-order structure-preserving methods for the generalized Rosenau-type equation with power law nonlinearity

NASA Astrophysics Data System (ADS)

Cai, Jiaxiang; Liang, Hua; Zhang, Chun

2018-06-01

Based on the multi-symplectic Hamiltonian formula of the generalized Rosenau-type equation, a multi-symplectic scheme and an energy-preserving scheme are proposed. To improve the accuracy of the solution, we apply the composition technique to the obtained schemes to develop high-order schemes which are also multi-symplectic and energy-preserving respectively. Discrete fast Fourier transform makes a significant improvement to the computational efficiency of schemes. Numerical results verify that all the proposed schemes have satisfactory performance in providing accurate solution and preserving the discrete mass and energy invariants. Numerical results also show that although each basic time step is divided into several composition steps, the computational efficiency of the composition schemes is much higher than that of the non-composite schemes.

Ab initio electronic structure calculations for metallic intermediate band formation in photovoltaic materials

NASA Astrophysics Data System (ADS)

Wahnón, P.; Tablero, C.

2002-04-01

A metallic isolated band in the middle of the band gap of several III-V semiconductors has been predicted as photovoltaic materials with the possibility of providing substantially enhanced efficiencies. We have investigated the electronic band structures and lattice constants of GanAsmM and GanPmM with M=Sc, Ti, V, and Cr, to identify whether this isolated band is likely to exist by means of accurate calculations. For this task, we use the SIESTA program, an ab initio periodic density-functional method, fully self consistent in the local-density approximation. Norm-conserving, nonlocal pseudopotentials and confined linear combination of atomic orbitals have been used. We have carried out a case study of GanAsmTi and GanPmTi energy-band structure including analyses of the effect of the basis set, fine k-point mesh to ensure numerical convergence, structural parameters, and generalized gradient approximation for exchange and correlation corrections. We find the isolated intermediate band when one Ti atom replaces the position of one As (or P) atom in the crystal structure. For this kind of compound we show that the intermediate band relative position inside the band gap and width are sensitive to the dynamic relaxation of the crystal and the size of the basis set.

Mass production of volume holographic optical elements (vHOEs) using Bayfol® HX photopolymer film in a roll-to-roll copy process

NASA Astrophysics Data System (ADS)

Bruder, Friedrich-Karl; Fäcke, Thomas; Grote, Fabian; Hagen, Rainer; Hönel, Dennis; Koch, Eberhard; Rewitz, Christian; Walze, Günther; Wewer, Brita

2017-03-01

Volume Holographic Optical Elements (vHOEs) gained wide attention as optical combiners for the use in augmented and virtual reality (AR and VR, respectively) consumer electronics and automotive head-up display applications. The unique characteristics of these diffractive grating structures - being lightweight, thin and flat - make them perfectly suitable for use in integrated optical components like spectacle lenses and car windshields. While being transparent in Off-Bragg condition, they provide full color capability and adjustable diffraction efficiency. The instant developing photopolymer Bayfol® HX film provides an ideal technology platform to optimize the performance of vHOEs in a wide range of applications. Important for any commercialization are simple and robust mass production schemes. In this paper, we present an efficient and easy to control one-beam recording scheme to copy a so-called master vHOE in a step-and-repeat process. In this contact-copy scheme, Bayfol® HX film is laminated to a master stack before being exposed by a scanning laser line. Subsequently, the film is delaminated in a controlled fashion and bleached. We explain working principles of the one-beam copy concept and discuss the mechanical construction of the installed vHOE replication line. Moreover, we treat aspects like master design, effects of vibration and suppression of noise gratings. Furthermore, digital vHOEs are introduced as master holograms. They enable new ways of optical design and paths to large scale vHOEs.

Performance optimization in mass production of volume holographic optical elements (vHOEs) using Bayfol HX photopolymer film

NASA Astrophysics Data System (ADS)

Bruder, Friedrich-Karl; Fäcke, Thomas; Grote, Fabian; Hagen, Rainer; Hönel, Dennis; Koch, Eberhard; Rewitz, Christian; Walze, Günther; Wewer, Brita

2017-05-01

Volume Holographic Optical Elements (vHOEs) gained wide attention as optical combiners for the use in smart glasses and augmented reality (SG and AR, respectively) consumer electronics and automotive head-up display applications. The unique characteristics of these diffractive grating structures - being lightweight, thin and flat - make them perfectly suitable for use in integrated optical components like spectacle lenses and car windshields. While being transparent in Off-Bragg condition, they provide full color capability and adjustable diffraction efficiency. The instant developing photopolymer Bayfol® HX film provides an ideal technology platform to optimize the performance of vHOEs in a wide range of applications. Important for any commercialization are simple and robust mass production schemes. In this paper, we present an efficient and easy to control one-beam recording scheme to copy a so-called master vHOE in a step-and-repeat process. In this contact-copy scheme, Bayfol® HX film is laminated to a master stack before being exposed by a scanning laser line. Subsequently, the film is delaminated in a controlled fashion and bleached. We explain working principles of the one-beam copy concept, discuss the opto-mechanical construction and outline the downstream process of the installed vHOE replication line. Moreover, we focus on aspects like performance optimization of the copy vHOE, the bleaching process and the suitable choice of protective cover film in the re-lamination step, preparing the integration of the vHOE into the final device.

A secure and robust password-based remote user authentication scheme using smart cards for the integrated EPR information system.

PubMed

Das, Ashok Kumar

2015-03-01

An integrated EPR (Electronic Patient Record) information system of all the patients provides the medical institutions and the academia with most of the patients' information in details for them to make corrective decisions and clinical decisions in order to maintain and analyze patients' health. In such system, the illegal access must be restricted and the information from theft during transmission over the insecure Internet must be prevented. Lee et al. proposed an efficient password-based remote user authentication scheme using smart card for the integrated EPR information system. Their scheme is very efficient due to usage of one-way hash function and bitwise exclusive-or (XOR) operations. However, in this paper, we show that though their scheme is very efficient, their scheme has three security weaknesses such as (1) it has design flaws in password change phase, (2) it fails to protect privileged insider attack and (3) it lacks the formal security verification. We also find that another recently proposed Wen's scheme has the same security drawbacks as in Lee at al.'s scheme. In order to remedy these security weaknesses found in Lee et al.'s scheme and Wen's scheme, we propose a secure and efficient password-based remote user authentication scheme using smart cards for the integrated EPR information system. We show that our scheme is also efficient as compared to Lee et al.'s scheme and Wen's scheme as our scheme only uses one-way hash function and bitwise exclusive-or (XOR) operations. Through the security analysis, we show that our scheme is secure against possible known attacks. Furthermore, we simulate our scheme for the formal security verification using the widely-accepted AVISPA (Automated Validation of Internet Security Protocols and Applications) tool and show that our scheme is secure against passive and active attacks.

An improved and effective secure password-based authentication and key agreement scheme using smart cards for the telecare medicine information system.

PubMed

Das, Ashok Kumar; Bruhadeshwar, Bezawada

2013-10-01

Recently Lee and Liu proposed an efficient password based authentication and key agreement scheme using smart card for the telecare medicine information system [J. Med. Syst. (2013) 37:9933]. In this paper, we show that though their scheme is efficient, their scheme still has two security weaknesses such as (1) it has design flaws in authentication phase and (2) it has design flaws in password change phase. In order to withstand these flaws found in Lee-Liu's scheme, we propose an improvement of their scheme. Our improved scheme keeps also the original merits of Lee-Liu's scheme. We show that our scheme is efficient as compared to Lee-Liu's scheme. Further, through the security analysis, we show that our scheme is secure against possible known attacks. In addition, we simulate our scheme for the formal security verification using the widely-accepted AVISPA (Automated Validation of Internet Security Protocols and Applications) tool to show that our scheme is secure against passive and active attacks.

Composite scheme using localized relaxation with non-standard finite difference method for hyperbolic conservation laws

NASA Astrophysics Data System (ADS)

Kumar, Vivek; Raghurama Rao, S. V.

2008-04-01

Non-standard finite difference methods (NSFDM) introduced by Mickens [ Non-standard Finite Difference Models of Differential Equations, World Scientific, Singapore, 1994] are interesting alternatives to the traditional finite difference and finite volume methods. When applied to linear hyperbolic conservation laws, these methods reproduce exact solutions. In this paper, the NSFDM is first extended to hyperbolic systems of conservation laws, by a novel utilization of the decoupled equations using characteristic variables. In the second part of this paper, the NSFDM is studied for its efficacy in application to nonlinear scalar hyperbolic conservation laws. The original NSFDMs introduced by Mickens (1994) were not in conservation form, which is an important feature in capturing discontinuities at the right locations. Mickens [Construction and analysis of a non-standard finite difference scheme for the Burgers-Fisher equations, Journal of Sound and Vibration 257 (4) (2002) 791-797] recently introduced a NSFDM in conservative form. This method captures the shock waves exactly, without any numerical dissipation. In this paper, this algorithm is tested for the case of expansion waves with sonic points and is found to generate unphysical expansion shocks. As a remedy to this defect, we use the strategy of composite schemes [R. Liska, B. Wendroff, Composite schemes for conservation laws, SIAM Journal of Numerical Analysis 35 (6) (1998) 2250-2271] in which the accurate NSFDM is used as the basic scheme and localized relaxation NSFDM is used as the supporting scheme which acts like a filter. Relaxation schemes introduced by Jin and Xin [The relaxation schemes for systems of conservation laws in arbitrary space dimensions, Communications in Pure and Applied Mathematics 48 (1995) 235-276] are based on relaxation systems which replace the nonlinear hyperbolic conservation laws by a semi-linear system with a stiff relaxation term. The relaxation parameter ( λ) is chosen locally on the three point stencil of grid which makes the proposed method more efficient. This composite scheme overcomes the problem of unphysical expansion shocks and captures the shock waves with an accuracy better than the upwind relaxation scheme, as demonstrated by the test cases, together with comparisons with popular numerical methods like Roe scheme and ENO schemes.

Scheduled Relaxation Jacobi method: Improvements and applications

NASA Astrophysics Data System (ADS)

Adsuara, J. E.; Cordero-Carrión, I.; Cerdá-Durán, P.; Aloy, M. A.

2016-09-01

Elliptic partial differential equations (ePDEs) appear in a wide variety of areas of mathematics, physics and engineering. Typically, ePDEs must be solved numerically, which sets an ever growing demand for efficient and highly parallel algorithms to tackle their computational solution. The Scheduled Relaxation Jacobi (SRJ) is a promising class of methods, atypical for combining simplicity and efficiency, that has been recently introduced for solving linear Poisson-like ePDEs. The SRJ methodology relies on computing the appropriate parameters of a multilevel approach with the goal of minimizing the number of iterations needed to cut down the residuals below specified tolerances. The efficiency in the reduction of the residual increases with the number of levels employed in the algorithm. Applying the original methodology to compute the algorithm parameters with more than 5 levels notably hinders obtaining optimal SRJ schemes, as the mixed (non-linear) algebraic-differential system of equations from which they result becomes notably stiff. Here we present a new methodology for obtaining the parameters of SRJ schemes that overcomes the limitations of the original algorithm and provide parameters for SRJ schemes with up to 15 levels and resolutions of up to 215 points per dimension, allowing for acceleration factors larger than several hundreds with respect to the Jacobi method for typical resolutions and, in some high resolution cases, close to 1000. Most of the success in finding SRJ optimal schemes with more than 10 levels is based on an analytic reduction of the complexity of the previously mentioned system of equations. Furthermore, we extend the original algorithm to apply it to certain systems of non-linear ePDEs.

Quantum Attack-Resistent Certificateless Multi-Receiver Signcryption Scheme

PubMed Central

Li, Huixian; Chen, Xubao; Pang, Liaojun; Shi, Weisong

2013-01-01

The existing certificateless signcryption schemes were designed mainly based on the traditional public key cryptography, in which the security relies on the hard problems, such as factor decomposition and discrete logarithm. However, these problems will be easily solved by the quantum computing. So the existing certificateless signcryption schemes are vulnerable to the quantum attack. Multivariate public key cryptography (MPKC), which can resist the quantum attack, is one of the alternative solutions to guarantee the security of communications in the post-quantum age. Motivated by these concerns, we proposed a new construction of the certificateless multi-receiver signcryption scheme (CLMSC) based on MPKC. The new scheme inherits the security of MPKC, which can withstand the quantum attack. Multivariate quadratic polynomial operations, which have lower computation complexity than bilinear pairing operations, are employed in signcrypting a message for a certain number of receivers in our scheme. Security analysis shows that our scheme is a secure MPKC-based scheme. We proved its security under the hardness of the Multivariate Quadratic (MQ) problem and its unforgeability under the Isomorphism of Polynomials (IP) assumption in the random oracle model. The analysis results show that our scheme also has the security properties of non-repudiation, perfect forward secrecy, perfect backward secrecy and public verifiability. Compared with the existing schemes in terms of computation complexity and ciphertext length, our scheme is more efficient, which makes it suitable for terminals with low computation capacity like smart cards. PMID:23967037

Enhanced Handoff Scheme for Downlink-Uplink Asymmetric Channels in Cellular Systems

PubMed Central

2013-01-01

In the latest cellular networks, data services like SNS and UCC can create asymmetric packet generation rates over the downlink and uplink channels. This asymmetry can lead to a downlink-uplink asymmetric channel condition being experienced by cell edge users. This paper proposes a handoff scheme to cope effectively with downlink-uplink asymmetric channels. The proposed handoff scheme exploits the uplink channel quality as well as the downlink channel quality to determine the appropriate timing and direction of handoff. We first introduce downlink and uplink channel models that consider the intercell interference, to verify the downlink-uplink channel asymmetry. Based on these results, we propose an enhanced handoff scheme that exploits both the uplink and downlink channel qualities to reduce the handoff-call dropping probability and the service interruption time. The simulation results show that the proposed handoff scheme reduces the handoff-call dropping probability about 30% and increases the satisfaction of the service interruption time requirement about 7% under high-offered load, compared to conventional mobile-assisted handoff. Especially, the proposed handoff scheme is more efficient when the uplink QoS requirement is much stricter than the downlink QoS requirement or uplink channel quality is worse than downlink channel quality. PMID:24501576

Understanding security failures of two authentication and key agreement schemes for telecare medicine information systems.

PubMed

Mishra, Dheerendra

2015-03-01

Smart card based authentication and key agreement schemes for telecare medicine information systems (TMIS) enable doctors, nurses, patients and health visitors to use smart cards for secure login to medical information systems. In recent years, several authentication and key agreement schemes have been proposed to present secure and efficient solution for TMIS. Most of the existing authentication schemes for TMIS have either higher computation overhead or are vulnerable to attacks. To reduce the computational overhead and enhance the security, Lee recently proposed an authentication and key agreement scheme using chaotic maps for TMIS. Xu et al. also proposed a password based authentication and key agreement scheme for TMIS using elliptic curve cryptography. Both the schemes provide better efficiency from the conventional public key cryptography based schemes. These schemes are important as they present an efficient solution for TMIS. We analyze the security of both Lee's scheme and Xu et al.'s schemes. Unfortunately, we identify that both the schemes are vulnerable to denial of service attack. To understand the security failures of these cryptographic schemes which are the key of patching existing schemes and designing future schemes, we demonstrate the security loopholes of Lee's scheme and Xu et al.'s scheme in this paper.

Counterfactual quantum key distribution with high efficiency

NASA Astrophysics Data System (ADS)

Sun, Ying; Wen, Qiao-Yan

2010-11-01

In a counterfactual quantum key distribution scheme, a secret key can be generated merely by transmitting the split vacuum pulses of single particles. We improve the efficiency of the first quantum key distribution scheme based on the counterfactual phenomenon. This scheme not only achieves the same security level as the original one but also has higher efficiency. We also analyze how to achieve the optimal efficiency under various conditions.

Counterfactual quantum key distribution with high efficiency

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

Sun Ying; Beijing Electronic Science and Technology Institute, Beijing 100070; Wen Qiaoyan

2010-11-15

In a counterfactual quantum key distribution scheme, a secret key can be generated merely by transmitting the split vacuum pulses of single particles. We improve the efficiency of the first quantum key distribution scheme based on the counterfactual phenomenon. This scheme not only achieves the same security level as the original one but also has higher efficiency. We also analyze how to achieve the optimal efficiency under various conditions.

Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory

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

Lin, Lin; Shao, Sihong; E, Weinan

2012-11-06

We present for the first time an efficient iterative method to directly solve the four-component Dirac-Kohn-Sham (DKS) density functional theory. Due to the existence of the negative energy continuum in the DKS operator, the existing iterative techniques for solving the Kohn-Sham systems cannot be efficiently applied to solve the DKS systems. The key component of our method is a novel filtering step (F) which acts as a preconditioner in the framework of the locally optimal block preconditioned conjugate gradient (LOBPCG) method. The resulting method, dubbed the LOBPCG-F method, is able to compute the desired eigenvalues and eigenvectors in the positive energy band without computing any state in the negative energy band. The LOBPCG-F method introduces mild extra cost compared to the standard LOBPCG method and can be easily implemented. We demonstrate our method in the pseudopotential framework with a planewave basis set which naturally satisfies the kinetic balance prescription. Numerical results for Ptmore » $$_{2}$$, Au$$_{2}$$, TlF, and Bi$$_{2}$$Se$$_{3}$$ indicate that the LOBPCG-F method is a robust and efficient method for investigating the relativistic effect in systems containing heavy elements.« less

A High Fuel Consumption Efficiency Management Scheme for PHEVs Using an Adaptive Genetic Algorithm

PubMed Central

Lee, Wah Ching; Tsang, Kim Fung; Chi, Hao Ran; Hung, Faan Hei; Wu, Chung Kit; Chui, Kwok Tai; Lau, Wing Hong; Leung, Yat Wah

2015-01-01

A high fuel efficiency management scheme for plug-in hybrid electric vehicles (PHEVs) has been developed. In order to achieve fuel consumption reduction, an adaptive genetic algorithm scheme has been designed to adaptively manage the energy resource usage. The objective function of the genetic algorithm is implemented by designing a fuzzy logic controller which closely monitors and resembles the driving conditions and environment of PHEVs, thus trading off between petrol versus electricity for optimal driving efficiency. Comparison between calculated results and publicized data shows that the achieved efficiency of the fuzzified genetic algorithm is better by 10% than existing schemes. The developed scheme, if fully adopted, would help reduce over 600 tons of CO2 emissions worldwide every day. PMID:25587974

An effective and secure key-management scheme for hierarchical access control in E-medicine system.

PubMed

Odelu, Vanga; Das, Ashok Kumar; Goswami, Adrijit

2013-04-01

Recently several hierarchical access control schemes are proposed in the literature to provide security of e-medicine systems. However, most of them are either insecure against 'man-in-the-middle attack' or they require high storage and computational overheads. Wu and Chen proposed a key management method to solve dynamic access control problems in a user hierarchy based on hybrid cryptosystem. Though their scheme improves computational efficiency over Nikooghadam et al.'s approach, it suffers from large storage space for public parameters in public domain and computational inefficiency due to costly elliptic curve point multiplication. Recently, Nikooghadam and Zakerolhosseini showed that Wu-Chen's scheme is vulnerable to man-in-the-middle attack. In order to remedy this security weakness in Wu-Chen's scheme, they proposed a secure scheme which is again based on ECC (elliptic curve cryptography) and efficient one-way hash function. However, their scheme incurs huge computational cost for providing verification of public information in the public domain as their scheme uses ECC digital signature which is costly when compared to symmetric-key cryptosystem. In this paper, we propose an effective access control scheme in user hierarchy which is only based on symmetric-key cryptosystem and efficient one-way hash function. We show that our scheme reduces significantly the storage space for both public and private domains, and computational complexity when compared to Wu-Chen's scheme, Nikooghadam-Zakerolhosseini's scheme, and other related schemes. Through the informal and formal security analysis, we further show that our scheme is secure against different attacks and also man-in-the-middle attack. Moreover, dynamic access control problems in our scheme are also solved efficiently compared to other related schemes, making our scheme is much suitable for practical applications of e-medicine systems.

Quadrature-quadrature phase-shift keying

NASA Astrophysics Data System (ADS)

Saha, Debabrata; Birdsall, Theodore G.

1989-05-01

Quadrature-quadrature phase-shift keying (Q2PSK) is a spectrally efficient modulation scheme which utilizes available signal space dimensions in a more efficient way than two-dimensional schemes such as QPSK and MSK (minimum-shift keying). It uses two data shaping pulses and two carriers, which are pairwise quadrature in phase, to create a four-dimensional signal space and increases the transmission rate by a factor of two over QPSK and MSK. However, the bit error rate performance depends on the choice of pulse pair. With simple sinusoidal and cosinusoidal data pulses, the Eb/N0 requirement for Pb(E) = 10 to the -5 is approximately 1.6 dB higher than that of MSK. Without additional constraints, Q2PSK does not maintain constant envelope. However, a simple block coding provides a constant envelope. This coded signal substantially outperforms MSKS and TFM (time-frequency multiplexing) in bandwidth efficiency. Like MSK, Q2PSK also has self-clocking and self-synchronizing ability. An optimum class of pulse shapes for use in Q2PSK-format is presented. One suboptimum realization achieves the Nyquist rate of 2 bits/s/Hz using binary detection.

DFT investigation on the electronic structure of Faujasite

NASA Astrophysics Data System (ADS)

Popeneciu, Horea; Calborean, Adrian; Tudoran, Cristian; Buimaga-Iarinca, Luiza

2013-11-01

We report here first-principle pseudopotential DFT calculations to investigate relevant aspects of the electronic structure of zeolites based FAU. Fundamental molecular issues of the band-gap and electronic population analysis were reviewed under GGA/RPBE level of theory, corroborated with a DZP basis set and Troullier-Martins norm conserving pseudo-potentials. The atom-projected density of states and the analysis of HOMO-LUMO frontier orbitals at Gamma point were performed. Their electronic transfers are discussed through the alignment and relative positions of orbitals in order to determine the way that the molecule interacts with adsorbed molecules and other practical applications. Mulliken population analysis was employed for describing atomic charge distribution in the chosen systems.

Simulating condensation on microstructured surfaces using Lattice Boltzmann Method

NASA Astrophysics Data System (ADS)

Alexeev, Alexander; Vasyliv, Yaroslav

2017-11-01

We simulate a single component fluid condensing on 2D structured surfaces with different wettability. To simulate the two phase fluid, we use the athermal Lattice Boltzmann Method (LBM) driven by a pseudopotential force. The pseudopotential force results in a non-ideal equation of state (EOS) which permits liquid-vapor phase change. To account for thermal effects, the athermal LBM is coupled to a finite volume discretization of the temperature evolution equation obtained using a thermal energy rate balance for the specific internal energy. We use the developed model to probe the effect of surface structure and surface wettability on the condensation rate in order to identify microstructure topographies promoting condensation. Financial support is acknowledged from Kimberly-Clark.

Electronic and mechanical properties of ZnX (X = S, Se and Te)—An ab initio study

NASA Astrophysics Data System (ADS)

Verma, Ajay Singh; Sharma, Sheetal; Sarkar, Bimal Kumar; Jindal, Vijay Kumar

2011-12-01

Zinc chalcogenides (ZnX, X = S, Se and Te) have been increasing attention as wide and direct band gap semiconductor for blue and ultraviolet optical devices. This paper analyzes electronic and mechanical properties of these materials by ab initio pseudo-potential method that uses non conserving pseudopotentials in fully nonlocal form, as implemented in SIESTA code. In this approach the local density approximation (LDA) is used for the exchange-correlation (XC) potential. The calculations are given for band gap, elastic constants (C11, C12 and C44), shear modulus, and Young's modulus. The results are in very good agreement with previous theoretical calculations and available experimental data.

Arbitrary amplitude dust kinetic Alfvén solitary waves in the presence of polarization force

NASA Astrophysics Data System (ADS)

Singh, Manpreet; Kaur, Nimardeep; Saini, N. S.

2018-02-01

In this investigation, the effect of polarization force on dust kinetic Alfvén solitary waves (DKASWs) in a magnetized dusty plasma consisting of dust fluid, electrons, and positively charged ions is studied. By incorporating density non-uniformity and polarization force in the fluid model equations, the energy balance equation is derived, and from the expression for Sagdeev pseudopotential, the existence conditions for solitary structures in terms of Mach number are determined. From the numerical analysis of Sagdeev pseudopotential, compressive and rarefactive DKASWs at sub- and super-Alfvénic speeds are observed. These waves are significantly affected by varying polarization force, angle of propagation, plasma beta, and Mach number.

Simulating contrast inversion in atomic force microscopy imaging with real-space pseudopotentials

NASA Astrophysics Data System (ADS)

Lee, Alex; Sakai, Yuki; Chelikowsky, James

Atomic force microscopy measurements have reported contrast inversions for systems such as Cu2N and graphene that can hamper image interpretation and characterization. Here, we apply a simulation method based on ab initio real-space pseudopotentials to gain an understanding of the tip-sample interactions that influence the inversion. We find that chemically reactive tips induce an attractive binding force that results in the contrast inversion. The inversion is tip height dependent and not observed when using less reactive CO-functionalized tips. Work is supported by the DOE under DOE/DE-FG02-06ER46286 and by the Welch Foundation under Grant F-1837. Computational resources were provided by NERSC and XSEDE.

Transition point prediction in a multicomponent lattice Boltzmann model: Forcing scheme dependencies

NASA Astrophysics Data System (ADS)

Küllmer, Knut; Krämer, Andreas; Joppich, Wolfgang; Reith, Dirk; Foysi, Holger

2018-02-01

Pseudopotential-based lattice Boltzmann models are widely used for numerical simulations of multiphase flows. In the special case of multicomponent systems, the overall dynamics are characterized by the conservation equations for mass and momentum as well as an additional advection diffusion equation for each component. In the present study, we investigate how the latter is affected by the forcing scheme, i.e., by the way the underlying interparticle forces are incorporated into the lattice Boltzmann equation. By comparing two model formulations for pure multicomponent systems, namely the standard model [X. Shan and G. D. Doolen, J. Stat. Phys. 81, 379 (1995), 10.1007/BF02179985] and the explicit forcing model [M. L. Porter et al., Phys. Rev. E 86, 036701 (2012), 10.1103/PhysRevE.86.036701], we reveal that the diffusion characteristics drastically change. We derive a generalized, potential function-dependent expression for the transition point from the miscible to the immiscible regime and demonstrate that it is shifted between the models. The theoretical predictions for both the transition point and the mutual diffusion coefficient are validated in simulations of static droplets and decaying sinusoidal concentration waves, respectively. To show the universality of our analysis, two common and one new potential function are investigated. As the shift in the diffusion characteristics directly affects the interfacial properties, we additionally show that phenomena related to the interfacial tension such as the modeling of contact angles are influenced as well.

Matroids and quantum-secret-sharing schemes

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

Sarvepalli, Pradeep; Raussendorf, Robert

A secret-sharing scheme is a cryptographic protocol to distribute a secret state in an encoded form among a group of players such that only authorized subsets of the players can reconstruct the secret. Classically, efficient secret-sharing schemes have been shown to be induced by matroids. Furthermore, access structures of such schemes can be characterized by an excluded minor relation. No such relations are known for quantum secret-sharing schemes. In this paper we take the first steps toward a matroidal characterization of quantum-secret-sharing schemes. In addition to providing a new perspective on quantum-secret-sharing schemes, this characterization has important benefits. While previousmore » work has shown how to construct quantum-secret-sharing schemes for general access structures, these schemes are not claimed to be efficient. In this context the present results prove to be useful; they enable us to construct efficient quantum-secret-sharing schemes for many general access structures. More precisely, we show that an identically self-dual matroid that is representable over a finite field induces a pure-state quantum-secret-sharing scheme with information rate 1.« less

A Secure and Efficient Threshold Group Signature Scheme

NASA Astrophysics Data System (ADS)

Zhang, Yansheng; Wang, Xueming; Qiu, Gege

The paper presents a secure and efficient threshold group signature scheme aiming at two problems of current threshold group signature schemes: conspiracy attack and inefficiency. Scheme proposed in this paper takes strategy of separating designed clerk who is responsible for collecting and authenticating each individual signature from group, the designed clerk don't participate in distribution of group secret key and has his own public key and private key, designed clerk needs to sign part information of threshold group signature after collecting signatures. Thus verifier has to verify signature of the group after validating signature of the designed clerk. This scheme is proved to be secure against conspiracy attack at last and is more efficient by comparing with other schemes.

Highly parallel implementation of non-adiabatic Ehrenfest molecular dynamics

NASA Astrophysics Data System (ADS)

Kanai, Yosuke; Schleife, Andre; Draeger, Erik; Anisimov, Victor; Correa, Alfredo

2014-03-01

While the adiabatic Born-Oppenheimer approximation tremendously lowers computational effort, many questions in modern physics, chemistry, and materials science require an explicit description of coupled non-adiabatic electron-ion dynamics. Electronic stopping, i.e. the energy transfer of a fast projectile atom to the electronic system of the target material, is a notorious example. We recently implemented real-time time-dependent density functional theory based on the plane-wave pseudopotential formalism in the Qbox/qb@ll codes. We demonstrate that explicit integration using a fourth-order Runge-Kutta scheme is very suitable for modern highly parallelized supercomputers. Applying the new implementation to systems with hundreds of atoms and thousands of electrons, we achieved excellent performance and scalability on a large number of nodes both on the BlueGene based ``Sequoia'' system at LLNL as well as the Cray architecture of ``Blue Waters'' at NCSA. As an example, we discuss our work on computing the electronic stopping power of aluminum and gold for hydrogen projectiles, showing an excellent agreement with experiment. These first-principles calculations allow us to gain important insight into the the fundamental physics of electronic stopping.

Computational study of TiO2 Brookite (100), (010) and (210) surface doped with Ruthenium for application in Dye Sensitised Solar Cells

NASA Astrophysics Data System (ADS)

Dima, R. S.; Maluta, N. E.; Maphanga, R. R.; Sankaran, V.

2017-10-01

Titanium dioxide (TiO2) polymorphs are widely used in many energy-related applications due to their peculiar electronic and physicochemical properties. The electronic structures of brookite TiO2 surfaces doped with transition metal ruthenium have been investigated by ab initio band calculations based on the density functional theory with the planewave ultrasoft pseudopotential method. The generalized gradient approximation (GGA) was used in the scheme of Perdew-Burke-Ernzerhof (PBE) to describe the exchange-correlation functional. All calculations were carried out with CASTEP (Cambridge Sequential Total EnergyPackage) code in Materials Studio of Accelrys Inc. The surface structures of Ru doped TiO2 were constructed by cleaving the 1 × 1 × 1 optimized bulk structure of brookite TiO2. The results indicate that Ru doping can narrow the band gap of TiO2, leading to the improvement in the photoreactivity of TiO2, and simultaneously maintain strong redox potential. The theoretical calculations could provide meaningful guide to develop more active photocatalysts with visible light response.

Diffusion in liquid Germanium using ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Kulkarni, R. V.; Aulbur, W. G.; Stroud, D.

1996-03-01

We describe the results of calculations of the self-diffusion constant of liquid Ge over a range of temperatures. The calculations are carried out using an ab initio molecular dynamics scheme which combines an LDA model for the electronic structure with the Bachelet-Hamann-Schlüter norm-conserving pseudopotentials^1. The energies associated with electronic degrees of freedom are minimized using the Williams-Soler algorithm, and ionic moves are carried out using the Verlet algorithm. We use an energy cutoff of 10 Ry, which is sufficient to give results for the lattice constant and bulk modulus of crystalline Ge to within 1% and 12% of experiment. The program output includes not only the self-diffusion constant but also the structure factor, electronic density of states, and low-frequency electrical conductivity. We will compare our results with other ab initio and semi-empirical calculations, and discuss extension to impurity diffusion. ^1 We use the ab initio molecular dynamics code fhi94md, developed at 1cm the Fritz-Haber Institute, Berlin. ^2 Work supported by NASA, Grant NAG3-1437.

Lattice dynamic properties of Rh2XAl (X=Fe and Y) alloys

NASA Astrophysics Data System (ADS)

Al, Selgin; Arikan, Nihat; Demir, Süleyman; Iyigör, Ahmet

2018-02-01

The electronic band structure, elastic and vibrational spectra of Rh2FeAl and Rh2YAl alloys were computed in detail by employing an ab-initio pseudopotential method and a linear-response technique based on the density-functional theory (DFT) scheme within a generalized gradient approximation (GGA). Computed lattice constants, bulk modulus and elastic constants were compared. Rh2YAl exhibited higher ability to resist volume change than Rh2FeAl. The elastic constants, shear modulus, Young modulus, Poisson's ratio, B/G ratio electronic band structure, total and partial density of states, and total magnetic moment of alloys were also presented. Rh2FeAl showed spin up and spin down states whereas Rh2YAl showed none due to being non-magnetic. The calculated total densities of states for both materials suggest that both alloys are metallic in nature. Full phonon spectra of Rh2FeAl and Rh2YA1 alloys in the L21 phase were collected using the ab-initio linear response method. The obtained phonon frequencies were in the positive region indicating that both alloys are dynamically stable.

Payment schemes and cost efficiency: evidence from Swiss public hospitals.

PubMed

Meyer, Stefan

2015-03-01

This paper aims at analysing the impact of prospective payment schemes on cost efficiency of acute care hospitals in Switzerland. We study a panel of 121 public hospitals subject to one of four payment schemes. While several hospitals are still reimbursed on a per diem basis for the treatment of patients, most face flat per-case rates-or mixed schemes, which combine both elements of reimbursement. Thus, unlike previous studies, we are able to simultaneously analyse and isolate the cost-efficiency effects of different payment schemes. By means of stochastic frontier analysis, we first estimate a hospital cost frontier. Using the two-stage approach proposed by Battese and Coelli (Empir Econ 20:325-332, 1995), we then analyse the impact of these payment schemes on the cost efficiency of hospitals. Controlling for hospital characteristics, local market conditions in the 26 Swiss states (cantons), and a time trend, we show that, compared to per diem, hospitals which are reimbursed by flat payment schemes perform better in terms of cost efficiency. Our results suggest that mixed schemes create incentives for cost containment as well, although to a lesser extent. In addition, our findings indicate that cost-efficient hospitals are primarily located in cantons with competitive markets, as measured by the Herfindahl-Hirschman index in inpatient care. Furthermore, our econometric model shows that we obtain biased estimates from frontier analysis if we do not account for heteroscedasticity in the inefficiency term.

Pseudopotential Computations for Metal/Alumina Interfaces

NASA Astrophysics Data System (ADS)

Zhang, Wenqing

2003-03-01

Metal/alumina interfaces are found, for example, in electronic devices, as thermal barrier coatings in gas turbines, and in coatings to inhibit corrosion and wear. Of particular importance to their performance is their adhesion. Ultrasoft pseudopotentials combined with plane wave methods and density-functional theory have been employed to compute the properties of these relatively complex interfaces, including effects of impurity segregation. Interfacial stoichiometry and impurity content affect interfacial properties importantly. Thermodynamic links between our first principles results and metallurgical variables such as oxygen activity and oxygen partial pressure are established. This allows for a comparison between theoretical predictions and experimental measurements. Good agreement is obtained for predicted interfacial variables such as atomic structure and adhesive bond strengths on comparison with results of sessile drop, fracture, and other experiments on interfaces of Ni, Cu, Al, and Ag with alumina [1-3], including effects of water and sulfur interfacial impurities. Understanding of the nature of the adhesive bonding at the atomic level is obtained by the pseudopotential first principles approach. [1] W.Zhang, and J.R.Smith, and A.G.Evans, Acta Mater., 50,3803(2002). [2] W.Zhang, and J.R.Smith, Phys. Rev. Lett. 85, 3225(2000). [3] W.Zhang, and J.R.Smith, Phys. Rev. B61, 16883(2000).

Basis set construction for molecular electronic structure theory: natural orbital and Gauss-Slater basis for smooth pseudopotentials.

PubMed

Petruzielo, F R; Toulouse, Julien; Umrigar, C J

2011-02-14

A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multiconfigurational self-consistent field calculation supplemented with primitive functions, chosen such that the asymptotics are appropriate for the potential of the system. Primitives are optimized for the homonuclear diatomic molecule to produce a balanced basis set. Two general features that facilitate this basis construction are demonstrated. First, weak coupling exists between the optimal exponents of primitives with different angular momenta. Second, the optimal primitive exponents for a chosen system depend weakly on the particular level of theory employed for optimization. The explicit case considered here is a basis set appropriate for the Burkatzki-Filippi-Dolg pseudopotentials. Since these pseudopotentials are finite at nuclei and have a Coulomb tail, the recently proposed Gauss-Slater functions are the appropriate primitives. Double- and triple-zeta bases are developed for elements hydrogen through argon. These new bases offer significant gains over the corresponding Burkatzki-Filippi-Dolg bases at various levels of theory. Using a Gaussian expansion of the basis functions, these bases can be employed in any electronic structure method. Quantum Monte Carlo provides an added benefit: expansions are unnecessary since the integrals are evaluated numerically.

One-pot, self-assembled hydrothermal synthesis of 3D flower-like CuS/g-C3N4 composite with enhanced photocatalytic activity under visible-light irradiation

NASA Astrophysics Data System (ADS)

Khan, Azam; Alam, Umair; Raza, Waseem; Bahnemann, D.; Muneer, M.

2018-04-01

Novel visible-light-driven 3D flower-like CuS/g-C3N4 composites have been synthesized by different wt% of CuS using hydrothermal method and characterized by standard analytical techniques such as XRD, FTIR, XPS, BET, UV-Vis DRS spectroscopy, SEM-EDS, and TEM. SEM and TEM analyses showed an intimate interfacial contact between flower-like CuS and g-C3N4 sheet. The synthesized composite materials (CuS/g-C3N4) showed excellent photocatalytic activity for the decolorization of methylene blue (MB) in aqueous suspension under visible-light irradiation, compared with pure CuS and g-C3N4. Among various composites of CuS/g-C3N4, 10 wt% of CuS showed highest photocatalytic activity for the decolorization of dye (MB). This remarkably improved photocatalytic performance of the synthesized materials could be attributed to the synergistic interaction between CuS and g-C3N4, leading to prolonged lifetime of photo-generated e- and h+ pair through the Z-scheme system. A probable Z-scheme mechanism explaining the origin of enhanced performance of the composite material has been proposed. This work not only provides a facile way to synthesize 3D flower-like heterostructure, but also renders rational design for the development of highly efficient Z-scheme photocatalytic systems.

Parallelization of the FLAPW method and comparison with the PPW method

NASA Astrophysics Data System (ADS)

Canning, Andrew; Mannstadt, Wolfgang; Freeman, Arthur

2000-03-01

The FLAPW (full-potential linearized-augmented plane-wave) method is one of the most accurate first-principles methods for determining electronic and magnetic properties of crystals and surfaces. In the past the FLAPW method has been limited to systems of about a hundred atoms due to the lack of an efficient parallel implementation to exploit the power and memory of parallel computers. In this work we present an efficient parallelization of the method by division among the processors of the plane-wave components for each state. The code is also optimized for RISC (reduced instruction set computer) architectures, such as those found on most parallel computers, making full use of BLAS (basic linear algebra subprograms) wherever possible. Scaling results are presented for systems of up to 686 silicon atoms and 343 palladium atoms per unit cell running on up to 512 processors on a Cray T3E parallel supercomputer. Some results will also be presented on a comparison of the plane-wave pseudopotential method and the FLAPW method on large systems.

Parallel solution of high-order numerical schemes for solving incompressible flows

NASA Technical Reports Server (NTRS)

Milner, Edward J.; Lin, Avi; Liou, May-Fun; Blech, Richard A.

1993-01-01

A new parallel numerical scheme for solving incompressible steady-state flows is presented. The algorithm uses a finite-difference approach to solving the Navier-Stokes equations. The algorithms are scalable and expandable. They may be used with only two processors or with as many processors as are available. The code is general and expandable. Any size grid may be used. Four processors of the NASA LeRC Hypercluster were used to solve for steady-state flow in a driven square cavity. The Hypercluster was configured in a distributed-memory, hypercube-like architecture. By using a 50-by-50 finite-difference solution grid, an efficiency of 74 percent (a speedup of 2.96) was obtained.

A compatible high-order meshless method for the Stokes equations with applications to suspension flows

NASA Astrophysics Data System (ADS)

Trask, Nathaniel; Maxey, Martin; Hu, Xiaozhe

2018-02-01

A stable numerical solution of the steady Stokes problem requires compatibility between the choice of velocity and pressure approximation that has traditionally proven problematic for meshless methods. In this work, we present a discretization that couples a staggered scheme for pressure approximation with a divergence-free velocity reconstruction to obtain an adaptive, high-order, finite difference-like discretization that can be efficiently solved with conventional algebraic multigrid techniques. We use analytic benchmarks to demonstrate equal-order convergence for both velocity and pressure when solving problems with curvilinear geometries. In order to study problems in dense suspensions, we couple the solution for the flow to the equations of motion for freely suspended particles in an implicit monolithic scheme. The combination of high-order accuracy with fully-implicit schemes allows the accurate resolution of stiff lubrication forces directly from the solution of the Stokes problem without the need to introduce sub-grid lubrication models.

A Nonmetal Plasmonic Z-Scheme Photocatalyst with UV- to NIR-Driven Photocatalytic Protons Reduction.

PubMed

Zhang, Zhenyi; Huang, Jindou; Fang, Yurui; Zhang, Mingyi; Liu, Kuichao; Dong, Bin

2017-05-01

Ultrabroad-spectrum absorption and highly efficient generation of available charge carriers are two essential requirements for promising semiconductor-based photocatalysts, towards achieving the ultimate goal of solar-to-fuel conversion. Here, a fascinating nonmetal plasmonic Z-scheme photocatalyst with the W 18 O 49 /g-C 3 N 4 heterostructure is reported, which can effectively harvest photon energies spanning from the UV to the nearinfrared region and simultaneously possesses improved charge-carrier dynamics to boost the generation of long-lived active electrons for the photocatalytic reduction of protons into H 2 . By combining with theoretical simulations, a unique synergistic photocatalysis effect between the semiconductive Z-scheme charge-carrier separation and metal-like localized-surface-plasmon-resonance-induced "hot electrons" injection process is demonstrated within this binary heterostructure. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Sharing Regional Cooperative Gains From Reusing Effluent for Irrigation

NASA Astrophysics Data System (ADS)

Dinar, Ariel; Yaron, Dan; Kannai, Yakar

1986-03-01

This paper is concerned with the allocation of cost and benefits from regional cooperation, with respect to reuse of municipal effluent for irrigation at the Ramla region of Israel. An efficient regional solution provides the maximal regional income which has to be redistributed among the town and several farms. Different allocations based on marginal cost pricing and schemes from cooperative game theory like the core, Shapley value, generalized Shapley value, and nucleolus are applied. The town and farm A have the main additional gains according to all allocation schemes presented. Advantages and disadvantages of these allocation schemes are examined in order to suggest a fair and acceptable allocation of the regional cooperative gains. Although no method has been preferred, the marginal cost pricing was found to be unacceptable by the participants. The conclusion is that the theory of cooperative games may provide guidelines while comparing the different solutions.

Marching iterative methods for the parabolized and thin layer Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Israeli, M.

1985-01-01

Downstream marching iterative schemes for the solution of the Parabolized or Thin Layer (PNS or TL) Navier-Stokes equations are described. Modifications of the primitive equation global relaxation sweep procedure result in efficient second-order marching schemes. These schemes take full account of the reduced order of the approximate equations as they behave like the SLOR for a single elliptic equation. The improved smoothing properties permit the introduction of Multi-Grid acceleration. The proposed algorithm is essentially Reynolds number independent and therefore can be applied to the solution of the subsonic Euler equations. The convergence rates are similar to those obtained by the Multi-Grid solution of a single elliptic equation; the storage is also comparable as only the pressure has to be stored on all levels. Extensions to three-dimensional and compressible subsonic flows are discussed. Numerical results are presented.

The Development of Rigorously Correct, Dynamical Pseudopotentials for Use in Mixed Quantum/Classical Molecular Dynamics Simulations in the Condensed Phase

NASA Astrophysics Data System (ADS)

Kahros, Argyris

Incorporating quantum mechanics into an atomistic simulation necessarily involves solving the Schrodinger equation. Unfortunately, the computational expense associated with solving this equation scales miserably with the number of included quantum degrees of freedom (DOF). The situation is so dire, in fact, that a molecular dynamics (MD) simulation cannot include more than a small number of quantum DOFs before it becomes computationally intractable. Thus, if one were to simulate a relatively large system, such as one containing several hundred atoms or molecules, it would be unreasonable to attempt to include the effects of all of the electrons associated with all of the components of the system. The mixed quantum/classical (MQC) approach provides a way to circumvent this issue. It involves treating the vast majority of the system classically, which incurs minimal computational expense, and reserves the consideration of quantum mechanical effects for only the few degrees of freedom more directly involved in the chemical phenomenon being studied. For example, if one were to study the bonding of a single diatomic molecule in the gas phase, one could employ a MQC approach by treating the nuclei of the molecule's two atoms classically---including the deeply bound, low-energy electrons that change relatively little---and solving the Schrodinger equation only for the high energy electron(s) directly involved in the bonding of the classical cores. In such a way, one could study the bonding of this molecule in a rigorous fashion while treating only the directly related degrees of freedom quantum mechanically. Pseudopotentials are then responsible for dictating the interactions between the quantum and classical degrees of freedom. As these potentials are the sole link between the quantum and classical DOFs, their proper development is of the utmost importance. This Thesis is concerned primarily with my work on the development of novel, rigorous and dynamical pseudopotentials for use in mixed quantum/ classical simulations in the condensed phase. The pseudopotentials discussed within are constructed in an ab initio fashion, without the introduction of any empiricism, and are able to exactly reproduce the results of higher level, fully quantum mechanical Hartree-Fock calculations. A recurring theme in the following pages is overcoming the so-called frozen core approximation (FCA). This essentially comes down to creating pseudopotentials that are able to respond in some way to the local molecular environment in a rigorous fashion. The various methods and discussions that are part of this document are presented in the context of two particular systems. The first is the sodium dimer cation molecule, which serves as a proof of concept for the development of coordinate-dependent pseudopotentials and is the subject of Chapters 2 and 3. Next, the hydrated electron---the excess electron in liquid water---is tackled in an effort to address the recent controversy concerning its true structure and is the subject of Chapters 4 and 5. In essence, the work in this Dissertation is concerned with finding new ways to overcome the problem of a lack of infinite computer processing power.

An Efficient Quantum Somewhat Homomorphic Symmetric Searchable Encryption

NASA Astrophysics Data System (ADS)

Sun, Xiaoqiang; Wang, Ting; Sun, Zhiwei; Wang, Ping; Yu, Jianping; Xie, Weixin

2017-04-01

In 2009, Gentry first introduced an ideal lattices fully homomorphic encryption (FHE) scheme. Later, based on the approximate greatest common divisor problem, learning with errors problem or learning with errors over rings problem, FHE has developed rapidly, along with the low efficiency and computational security. Combined with quantum mechanics, Liang proposed a symmetric quantum somewhat homomorphic encryption (QSHE) scheme based on quantum one-time pad, which is unconditional security. And it was converted to a quantum fully homomorphic encryption scheme, whose evaluation algorithm is based on the secret key. Compared with Liang's QSHE scheme, we propose a more efficient QSHE scheme for classical input states with perfect security, which is used to encrypt the classical message, and the secret key is not required in the evaluation algorithm. Furthermore, an efficient symmetric searchable encryption (SSE) scheme is constructed based on our QSHE scheme. SSE is important in the cloud storage, which allows users to offload search queries to the untrusted cloud. Then the cloud is responsible for returning encrypted files that match search queries (also encrypted), which protects users' privacy.

An enhanced biometric authentication scheme for telecare medicine information systems with nonce using chaotic hash function.

PubMed

Das, Ashok Kumar; Goswami, Adrijit

2014-06-01

Recently, Awasthi and Srivastava proposed a novel biometric remote user authentication scheme for the telecare medicine information system (TMIS) with nonce. Their scheme is very efficient as it is based on efficient chaotic one-way hash function and bitwise XOR operations. In this paper, we first analyze Awasthi-Srivastava's scheme and then show that their scheme has several drawbacks: (1) incorrect password change phase, (2) fails to preserve user anonymity property, (3) fails to establish a secret session key beween a legal user and the server, (4) fails to protect strong replay attack, and (5) lacks rigorous formal security analysis. We then a propose a novel and secure biometric-based remote user authentication scheme in order to withstand the security flaw found in Awasthi-Srivastava's scheme and enhance the features required for an idle user authentication scheme. Through the rigorous informal and formal security analysis, we show that our scheme is secure against possible known attacks. In addition, we simulate our scheme for the formal security verification using the widely-accepted AVISPA (Automated Validation of Internet Security Protocols and Applications) tool and show that our scheme is secure against passive and active attacks, including the replay and man-in-the-middle attacks. Our scheme is also efficient as compared to Awasthi-Srivastava's scheme.

Energy efficient strategy for throughput improvement in wireless sensor networks.

PubMed

Jabbar, Sohail; Minhas, Abid Ali; Imran, Muhammad; Khalid, Shehzad; Saleem, Kashif

2015-01-23

Network lifetime and throughput are one of the prime concerns while designing routing protocols for wireless sensor networks (WSNs). However, most of the existing schemes are either geared towards prolonging network lifetime or improving throughput. This paper presents an energy efficient routing scheme for throughput improvement in WSN. The proposed scheme exploits multilayer cluster design for energy efficient forwarding node selection, cluster heads rotation and both inter- and intra-cluster routing. To improve throughput, we rotate the role of cluster head among various nodes based on two threshold levels which reduces the number of dropped packets. We conducted simulations in the NS2 simulator to validate the performance of the proposed scheme. Simulation results demonstrate the performance efficiency of the proposed scheme in terms of various metrics compared to similar approaches published in the literature.

Energy Efficient Strategy for Throughput Improvement in Wireless Sensor Networks

PubMed Central

Jabbar, Sohail; Minhas, Abid Ali; Imran, Muhammad; Khalid, Shehzad; Saleem, Kashif

2015-01-01

Network lifetime and throughput are one of the prime concerns while designing routing protocols for wireless sensor networks (WSNs). However, most of the existing schemes are either geared towards prolonging network lifetime or improving throughput. This paper presents an energy efficient routing scheme for throughput improvement in WSN. The proposed scheme exploits multilayer cluster design for energy efficient forwarding node selection, cluster heads rotation and both inter- and intra-cluster routing. To improve throughput, we rotate the role of cluster head among various nodes based on two threshold levels which reduces the number of dropped packets. We conducted simulations in the NS2 simulator to validate the performance of the proposed scheme. Simulation results demonstrate the performance efficiency of the proposed scheme in terms of various metrics compared to similar approaches published in the literature. PMID:25625902

An Energy Efficient Cooperative Hierarchical MIMO Clustering Scheme for Wireless Sensor Networks

PubMed Central

Nasim, Mehwish; Qaisar, Saad; Lee, Sungyoung

2012-01-01

In this work, we present an energy efficient hierarchical cooperative clustering scheme for wireless sensor networks. Communication cost is a crucial factor in depleting the energy of sensor nodes. In the proposed scheme, nodes cooperate to form clusters at each level of network hierarchy ensuring maximal coverage and minimal energy expenditure with relatively uniform distribution of load within the network. Performance is enhanced by cooperative multiple-input multiple-output (MIMO) communication ensuring energy efficiency for WSN deployments over large geographical areas. We test our scheme using TOSSIM and compare the proposed scheme with cooperative multiple-input multiple-output (CMIMO) clustering scheme and traditional multihop Single-Input-Single-Output (SISO) routing approach. Performance is evaluated on the basis of number of clusters, number of hops, energy consumption and network lifetime. Experimental results show significant energy conservation and increase in network lifetime as compared to existing schemes. PMID:22368459

Field characteristics of an alvarez-type linac structure having chain-like electrode array

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

Odera, M.; Goto, A.; Hemmi, M.

1985-10-01

A chain-like electrode configuration in an Alvarez-type linac cavity was studied by models. The structure has been devised to get a moderate shunt impedance together with simplicity of operation, in ion velocity region of more than a few percent of that of light by incorporating focusing scheme by high frequency quadrupolar fields into an TM-010 accelerating field of an Alvarez linac. It has a chain-like electrode array instead of drift tubes containing quadrupole lenses for ordinary linacs. The chain-like electrode structure generates along its central axis, high frequency acceleration and focusing fields alternately, separating the acceleration and focusing functions inmore » space. The separation discriminates this structure from spatially uniform acceleration and focusing scheme of the RFQs devised by Kapchinsky and Teplyakov. It gives beam acceleration effects different from those by conventional linacs and reveals possibility of getting a high acceleration efficiency. Resonant frequency spectrum was found relatively simple by measurements on high frequency models. Separation of unwanted modes from the TM-010 acceleration mode is large; a few 10 MHz, at least. Tilt of the acceleration field is not very sensitive to pertubation in gap capacitance for the TM-010 mode.« less

Three-dimensional tracking for efficient fire fighting in complex situations

NASA Astrophysics Data System (ADS)

Akhloufi, Moulay; Rossi, Lucile

2009-05-01

Each year, hundred millions hectares of forests burn causing human and economic losses. For efficient fire fighting, the personnel in the ground need tools permitting the prediction of fire front propagation. In this work, we present a new technique for automatically tracking fire spread in three-dimensional space. The proposed approach uses a stereo system to extract a 3D shape from fire images. A new segmentation technique is proposed and permits the extraction of fire regions in complex unstructured scenes. It works in the visible spectrum and combines information extracted from YUV and RGB color spaces. Unlike other techniques, our algorithm does not require previous knowledge about the scene. The resulting fire regions are classified into different homogenous zones using clustering techniques. Contours are then extracted and a feature detection algorithm is used to detect interest points like local maxima and corners. Extracted points from stereo images are then used to compute the 3D shape of the fire front. The resulting data permits to build the fire volume. The final model is used to compute important spatial and temporal fire characteristics like: spread dynamics, local orientation, heading direction, etc. Tests conducted on the ground show the efficiency of the proposed scheme. This scheme is being integrated with a fire spread mathematical model in order to predict and anticipate the fire behaviour during fire fighting. Also of interest to fire-fighters, is the proposed automatic segmentation technique that can be used in early detection of fire in complex scenes.

DFT investigation on the electronic structure of Faujasite

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

Popeneciu, Horea; Calborean, Adrian; Tudoran, Cristian

2013-11-13

We report here first-principle pseudopotential DFT calculations to investigate relevant aspects of the electronic structure of zeolites based FAU. Fundamental molecular issues of the band-gap and electronic population analysis were reviewed under GGA/RPBE level of theory, corroborated with a DZP basis set and Troullier-Martins norm conserving pseudo-potentials. The atom-projected density of states and the analysis of HOMO-LUMO frontier orbitals at Gamma point were performed. Their electronic transfers are discussed through the alignment and relative positions of orbitals in order to determine the way that the molecule interacts with adsorbed molecules and other practical applications. Mulliken population analysis was employed formore » describing atomic charge distribution in the chosen systems.« less

High-temperature electronic structure with the Korringa-Kohn-Rostoker Green's function method

NASA Astrophysics Data System (ADS)

Starrett, C. E.

2018-05-01

Modeling high-temperature (tens or hundreds of eV), dense plasmas is challenging due to the multitude of non-negligible physical effects including significant partial ionization and multisite effects. These effects cause the breakdown or intractability of common methods and approximations used at low temperatures, such as pseudopotentials or plane-wave basis sets. Here we explore the Korringa-Kohn-Rostoker Green's function method at these high-temperature conditions. The method is all electron, does not rely on pseudopotentials, and uses a spherical harmonic basis set, and so avoids the aforementioned limitations. It is found to be accurate for solid density aluminum and iron plasmas when compared to a plane-wave method at low temperature, while being able to access high temperatures.

Studies of thermophysical properties of high-energy-density states in matter using intense heavy ion beams at the future FAIR accelerator facilities: The HEDgeHOB collaboration

NASA Astrophysics Data System (ADS)

Tahir, N. A.; Shutov, A.; Lomonosov, I. V.; Gryaznov, V.; Deutsch, C.; Fortov, V. E.; Hoffmann, D. H. H.; Ni, P.; Piriz, A. R.; Udrea, S.; Varentsov, D.; Wouchuk, G.

2006-06-01

Intense beams of energetic heavy ions are believed to be a very efficient and novel tool to create states of High-Energy-Density (HED) in matter. This paper shows with the help of numerical simulations that the heavy ion beams that will be generated at the future Facility for Antiprotons and Ion Research (FAIR)[W.F. Henning, Nucl. Instr. Meth. B 214, 211 (2004)] will allow one to use two different experimental schemes to study HED states in matter. First scheme named HIHEX (Heavy Ion Heating and EXpansion), will generate high-pressure, high-entropy states in matter by volumetric isochoric heating. The heated material will then be allowed to expand isentropically. Using this scheme, it will be possible to study important regions of the phase diagram that are either difficult to access or are even unaccessible using traditional methods of shock compression. The second scheme would allow one to achieve low-entropy compression of a sample material like hydrogen or water to produce conditions that are believed to exist in the interiors of the giant planets. This scheme is named LAPLAS (LAboratory PLAnetary Sciences).

A Practical and Secure Coercion-Resistant Scheme for Internet Voting

NASA Astrophysics Data System (ADS)

Araújo, Roberto; Foulle, Sébastien; Traoré, Jacques

Juels, Catalano, and Jakobsson (JCJ) proposed at WPES 2005 the first voting scheme that considers real-world threats and that is more realistic for Internet elections. Their scheme, though, has a quadratic work factor and thereby is not efficient for large scale elections. Based on the work of JCJ, Smith proposed an efficient scheme that has a linear work factor. In this paper we first show that Smith's scheme is insecure. Then we present a new coercion-resistant election scheme with a linear work factor that overcomes the flaw of Smith's proposal. Our solution is based on the group signature scheme of Camenisch and Lysyanskaya (Crypto 2004).

A new precoding scheme for spectral efficient optical OFDM systems

NASA Astrophysics Data System (ADS)

Hardan, Saad Mshhain; Bayat, Oguz; Abdulkafi, Ayad Atiyah

2018-07-01

Achieving high spectral efficiency is the key requirement of 5G and optical wireless communication systems and has recently attracted much attention, aiming to satisfy the ever increasing demand for high data rates in communications systems. In this paper, we propose a new precoding/decoding algorithm for spectral efficient optical orthogonal frequency division multiplexing (OFDM) scheme based visible light communication (VLC) systems. The proposed coded modulated optical (CMO) based OFDM system can be applied for both single input single output (SISO) and multiple input multiple-output (MIMO) architectures. Firstly, the real OFDM time domain signal is obtained through invoking the precoding/decoding algorithm without the Hermitian symmetry. After that, the positive signal is achieved either by adding a DC-bias or by using the spatial multiplexing technique. The proposed CMO-OFDM scheme efficiently improves the spectral efficiency of the VLC system as it does not require the Hermitian symmetry constraint to yield real signals. A comparison of the performance improvement of the proposed scheme with other OFDM approaches is also presented in this work. Simulation results show that the proposed CMO-OFDM scheme can not only enhance the spectral efficiency of OFDM-based VLC systems but also improve bit error rate (BER) performance compared with other optical OFDM schemes.

A Robust and Effective Smart-Card-Based Remote User Authentication Mechanism Using Hash Function

PubMed Central

Odelu, Vanga; Goswami, Adrijit

2014-01-01

In a remote user authentication scheme, a remote server verifies whether a login user is genuine and trustworthy, and also for mutual authentication purpose a login user validates whether the remote server is genuine and trustworthy. Several remote user authentication schemes using the password, the biometrics, and the smart card have been proposed in the literature. However, most schemes proposed in the literature are either computationally expensive or insecure against several known attacks. In this paper, we aim to propose a new robust and effective password-based remote user authentication scheme using smart card. Our scheme is efficient, because our scheme uses only efficient one-way hash function and bitwise XOR operations. Through the rigorous informal and formal security analysis, we show that our scheme is secure against possible known attacks. We perform the simulation for the formal security analysis using the widely accepted AVISPA (Automated Validation Internet Security Protocols and Applications) tool to ensure that our scheme is secure against passive and active attacks. Furthermore, our scheme supports efficiently the password change phase always locally without contacting the remote server and correctly. In addition, our scheme performs significantly better than other existing schemes in terms of communication, computational overheads, security, and features provided by our scheme. PMID:24892078

A robust and effective smart-card-based remote user authentication mechanism using hash function.

PubMed

Das, Ashok Kumar; Odelu, Vanga; Goswami, Adrijit

2014-01-01

In a remote user authentication scheme, a remote server verifies whether a login user is genuine and trustworthy, and also for mutual authentication purpose a login user validates whether the remote server is genuine and trustworthy. Several remote user authentication schemes using the password, the biometrics, and the smart card have been proposed in the literature. However, most schemes proposed in the literature are either computationally expensive or insecure against several known attacks. In this paper, we aim to propose a new robust and effective password-based remote user authentication scheme using smart card. Our scheme is efficient, because our scheme uses only efficient one-way hash function and bitwise XOR operations. Through the rigorous informal and formal security analysis, we show that our scheme is secure against possible known attacks. We perform the simulation for the formal security analysis using the widely accepted AVISPA (Automated Validation Internet Security Protocols and Applications) tool to ensure that our scheme is secure against passive and active attacks. Furthermore, our scheme supports efficiently the password change phase always locally without contacting the remote server and correctly. In addition, our scheme performs significantly better than other existing schemes in terms of communication, computational overheads, security, and features provided by our scheme.

Efficient numerical schemes for viscoplastic avalanches. Part 2: The 2D case

NASA Astrophysics Data System (ADS)

Fernández-Nieto, Enrique D.; Gallardo, José M.; Vigneaux, Paul

2018-01-01

This paper deals with the numerical resolution of a shallow water viscoplastic flow model. Viscoplastic materials are characterized by the existence of a yield stress: below a certain critical threshold in the imposed stress, there is no deformation and the material behaves like a rigid solid, but when that yield value is exceeded, the material flows like a fluid. In the context of avalanches, it means that after going down a slope, the material can stop and its free surface has a non-trivial shape, as opposed to the case of water (Newtonian fluid). The model involves variational inequalities associated with the yield threshold: finite volume schemes are used together with duality methods (namely Augmented Lagrangian and Bermúdez-Moreno) to discretize the problem. To be able to accurately simulate the stopping behavior of the avalanche, new schemes need to be designed, involving the classical notion of well-balancing. In the present context, it needs to be extended to take into account the viscoplastic nature of the material as well as general bottoms with wet/dry fronts which are encountered in geophysical geometries. Here we derive such schemes in 2D as the follow up of the companion paper treating the 1D case. Numerical tests include in particular a generalized 2D benchmark for Bingham codes (the Bingham-Couette flow with two non-zero boundary conditions on the velocity) and a simulation of the avalanche path of Taconnaz in Chamonix-Mont-Blanc to show the usability of these schemes on real topographies from digital elevation models (DEM).

Stability of suspended gold and silver alloy monatomic chains

NASA Astrophysics Data System (ADS)

Fa, Wei; Dong, Jinming

2008-06-01

Using the first-principles plane wave pseudopotential method, we have studied the structures and stability of gold and silver alloy monatomic chains. It is found that minimizing system's enthalpy instead of its energy is critical to identify the stability of stretched alloy chains at zero temperature since the string tension can efficiently suppress the self-purification. Our simulations show that all the gold-containing chains do exhibit a local enthalpy minimum, giving a reasonable interpretation for the experimental observations of gold and silver alloy chains with different Ag concentrations [Bettini et al., Nat. Nanotechnol. 1, 182 (2006)]. These alloy chains are stabilized by the combined actions of the gold's relativistic effect and the string tension applied by the tip contacts, having similar geometrical structures to those of the pure gold chains.

A hydrological emulator for global applications - HE v1.0.0

NASA Astrophysics Data System (ADS)

Liu, Yaling; Hejazi, Mohamad; Li, Hongyi; Zhang, Xuesong; Leng, Guoyong

2018-03-01

While global hydrological models (GHMs) are very useful in exploring water resources and interactions between the Earth and human systems, their use often requires numerous model inputs, complex model calibration, and high computation costs. To overcome these challenges, we construct an efficient open-source and ready-to-use hydrological emulator (HE) that can mimic complex GHMs at a range of spatial scales (e.g., basin, region, globe). More specifically, we construct both a lumped and a distributed scheme of the HE based on the monthly abcd model to explore the tradeoff between computational cost and model fidelity. Model predictability and computational efficiency are evaluated in simulating global runoff from 1971 to 2010 with both the lumped and distributed schemes. The results are compared against the runoff product from the widely used Variable Infiltration Capacity (VIC) model. Our evaluation indicates that the lumped and distributed schemes present comparable results regarding annual total quantity, spatial pattern, and temporal variation of the major water fluxes (e.g., total runoff, evapotranspiration) across the global 235 basins (e.g., correlation coefficient r between the annual total runoff from either of these two schemes and the VIC is > 0.96), except for several cold (e.g., Arctic, interior Tibet), dry (e.g., North Africa) and mountainous (e.g., Argentina) regions. Compared against the monthly total runoff product from the VIC (aggregated from daily runoff), the global mean Kling-Gupta efficiencies are 0.75 and 0.79 for the lumped and distributed schemes, respectively, with the distributed scheme better capturing spatial heterogeneity. Notably, the computation efficiency of the lumped scheme is 2 orders of magnitude higher than the distributed one and 7 orders more efficient than the VIC model. A case study of uncertainty analysis for the world's 16 basins with top annual streamflow is conducted using 100 000 model simulations, and it demonstrates the lumped scheme's extraordinary advantage in computational efficiency. Our results suggest that the revised lumped abcd model can serve as an efficient and reasonable HE for complex GHMs and is suitable for broad practical use, and the distributed scheme is also an efficient alternative if spatial heterogeneity is of more interest.

Robust and efficient biometrics based password authentication scheme for telecare medicine information systems using extended chaotic maps.

PubMed

Lu, Yanrong; Li, Lixiang; Peng, Haipeng; Xie, Dong; Yang, Yixian

2015-06-01

The Telecare Medicine Information Systems (TMISs) provide an efficient communicating platform supporting the patients access health-care delivery services via internet or mobile networks. Authentication becomes an essential need when a remote patient logins into the telecare server. Recently, many extended chaotic maps based authentication schemes using smart cards for TMISs have been proposed. Li et al. proposed a secure smart cards based authentication scheme for TMISs using extended chaotic maps based on Lee's and Jiang et al.'s scheme. In this study, we show that Li et al.'s scheme has still some weaknesses such as violation the session key security, vulnerability to user impersonation attack and lack of local verification. To conquer these flaws, we propose a chaotic maps and smart cards based password authentication scheme by applying biometrics technique and hash function operations. Through the informal and formal security analyses, we demonstrate that our scheme is resilient possible known attacks including the attacks found in Li et al.'s scheme. As compared with the previous authentication schemes, the proposed scheme is more secure and efficient and hence more practical for telemedical environments.

A new cooperative MIMO scheme based on SM for energy-efficiency improvement in wireless sensor network.

PubMed

Peng, Yuyang; Choi, Jaeho

2014-01-01

Improving the energy efficiency in wireless sensor networks (WSN) has attracted considerable attention nowadays. The multiple-input multiple-output (MIMO) technique has been proved as a good candidate for improving the energy efficiency, but it may not be feasible in WSN which is due to the size limitation of the sensor node. As a solution, the cooperative multiple-input multiple-output (CMIMO) technique overcomes this constraint and shows a dramatically good performance. In this paper, a new CMIMO scheme based on the spatial modulation (SM) technique named CMIMO-SM is proposed for energy-efficiency improvement. We first establish the system model of CMIMO-SM. Based on this model, the transmission approach is introduced graphically. In order to evaluate the performance of the proposed scheme, a detailed analysis in terms of energy consumption per bit of the proposed scheme compared with the conventional CMIMO is presented. Later, under the guide of this new scheme we extend our proposed CMIMO-SM to a multihop clustered WSN for further achieving energy efficiency by finding an optimal hop-length. Equidistant hop as the traditional scheme will be compared in this paper. Results from the simulations and numerical experiments indicate that by the use of the proposed scheme, significant savings in terms of total energy consumption can be achieved. Combining the proposed scheme with monitoring sensor node will provide a good performance in arbitrary deployed WSN such as forest fire detection system.

Calculations of 3D compressible flows using an efficient low diffusion upwind scheme

NASA Astrophysics Data System (ADS)

Hu, Zongjun; Zha, Gecheng

2005-01-01

A newly suggested E-CUSP upwind scheme is employed for the first time to calculate 3D flows of propulsion systems. The E-CUSP scheme contains the total energy in the convective vector and is fully consistent with the characteristic directions. The scheme is proved to have low diffusion and high CPU efficiency. The computed cases in this paper include a transonic nozzle with circular-to-rectangular cross-section, a transonic duct with shock wave/turbulent boundary layer interaction, and a subsonic 3D compressor cascade. The computed results agree well with the experiments. The new scheme is proved to be accurate, efficient and robust for the 3D calculations of the flows in this paper.

Adaptive angular-velocity Vold-Kalman filter order tracking - Theoretical basis, numerical implementation and parameter investigation

NASA Astrophysics Data System (ADS)

Pan, M.-Ch.; Chu, W.-Ch.; Le, Duc-Do

2016-12-01

The paper presents an alternative Vold-Kalman filter order tracking (VKF_OT) method, i.e. adaptive angular-velocity VKF_OT technique, to extract and characterize order components in an adaptive manner for the condition monitoring and fault diagnosis of rotary machinery. The order/spectral waveforms to be tracked can be recursively solved by using Kalman filter based on the one-step state prediction. The paper comprises theoretical derivation of computation scheme, numerical implementation, and parameter investigation. Comparisons of the adaptive VKF_OT scheme with two other ones are performed through processing synthetic signals of designated order components. Processing parameters such as the weighting factor and the correlation matrix of process noise, and data conditions like the sampling frequency, which influence tracking behavior, are explored. The merits such as adaptive processing nature and computation efficiency brought by the proposed scheme are addressed although the computation was performed in off-line conditions. The proposed scheme can simultaneously extract multiple spectral components, and effectively decouple close and crossing orders associated with multi-axial reference rotating speeds.

A Reverse Localization Scheme for Underwater Acoustic Sensor Networks

PubMed Central

Moradi, Marjan; Rezazadeh, Javad; Ismail, Abdul Samad

2012-01-01

Underwater Wireless Sensor Networks (UWSNs) provide new opportunities to observe and predict the behavior of aquatic environments. In some applications like target tracking or disaster prevention, sensed data is meaningless without location information. In this paper, we propose a novel 3D centralized, localization scheme for mobile underwater wireless sensor network, named Reverse Localization Scheme or RLS in short. RLS is an event-driven localization method triggered by detector sensors for launching localization process. RLS is suitable for surveillance applications that require very fast reactions to events and could report the location of the occurrence. In this method, mobile sensor nodes report the event toward the surface anchors as soon as they detect it. They do not require waiting to receive location information from anchors. Simulation results confirm that the proposed scheme improves the energy efficiency and reduces significantly localization response time with a proper level of accuracy in terms of mobility model of water currents. Major contributions of this method lie on reducing the numbers of message exchange for localization, saving the energy and decreasing the average localization response time. PMID:22666034

A reverse localization scheme for underwater acoustic sensor networks.

PubMed

Moradi, Marjan; Rezazadeh, Javad; Ismail, Abdul Samad

2012-01-01

Underwater Wireless Sensor Networks (UWSNs) provide new opportunities to observe and predict the behavior of aquatic environments. In some applications like target tracking or disaster prevention, sensed data is meaningless without location information. In this paper, we propose a novel 3D centralized, localization scheme for mobile underwater wireless sensor network, named Reverse Localization Scheme or RLS in short. RLS is an event-driven localization method triggered by detector sensors for launching localization process. RLS is suitable for surveillance applications that require very fast reactions to events and could report the location of the occurrence. In this method, mobile sensor nodes report the event toward the surface anchors as soon as they detect it. They do not require waiting to receive location information from anchors. Simulation results confirm that the proposed scheme improves the energy efficiency and reduces significantly localization response time with a proper level of accuracy in terms of mobility model of water currents. Major contributions of this method lie on reducing the numbers of message exchange for localization, saving the energy and decreasing the average localization response time.

Adsorption and Electronic Structure of Sr and Ag Atoms on Graphite Surfaces: a First-Principles Study

NASA Astrophysics Data System (ADS)

Luo, Xiao-Feng; Fang, Chao; Li, Xin; Lai, Wen-Sheng; Sun, Li-Feng; Liang, Tong-Xiang

2013-06-01

The adsorption behaviors of radioactive strontium and silver nuclides on the graphite surface in a high-temperature gas-cooled reactor are studied by first-principles theory using generalized gradient approximation (GGA) and local density approximation (LDA) pseudo-potentials. It turns out that Sr prefers to be absorbed at the hollow of the carbon hexagonal cell by 0.54 eV (GGA), while Ag likes to sit right above the carbon atom with an adsorption energy of almost zero (GGA) and 0.45 eV (LDA). Electronic structure analysis reveals that Sr donates its partial electrons of the 4p and 5s states to the graphite substrate, while Ag on graphite is a physical adsorption without any electron transfer.

Understanding Reflectance Anisotropy: Surface-structure signatures and bulk-related features

NASA Astrophysics Data System (ADS)

Gero Schmidt, W.

2000-03-01

Reflectance anisotropy spectroscopy (RAS) is becoming an increasingly important tool for in situ control of semiconductor processing with real-time feedback. The understanding and interpretation of the measured spectra, however, has been hampered by relatively slow theoretical progress. Using a massively parallel real-space multigrid technique [1] and ab initio pseudopotentials we calculated the optical spectra of a variety of III-V(001) growth structures and stepped Si(111):H surfaces. Our results agree well with experiment, notably with respect to the stoichiometric changes induced by different surface preparations. We identify two distinct sources for the optical anisotropy: (i) highly structure-dependent features are caused by transitions involving electronic surface states, and (ii) derivative-like oscillations or peaks at the bulk critical point energies arise from transitions between surface-modified bulk wave functions. The latter are nearly independent from the actual surface structure. The agreement between the calculated and measured spectra is further improved by applying quasi-particle corrections obtained from numerically efficient, simplified GW calculations [2]. The combination of converged first-principles calculations with an approximate treatment of many-particle effects allows the reliable identification of ``surface-structure fingerprints'' in the optical spectra, paving the way for the exploitation of their rich technological potential. [1ex] [1] EL Briggs, DJ Sullivan, J Bernholc, Phys. Rev. B 54, 14362 (1996). [2] F Bechstedt, R Del Sole, G Cappellini, L Reining, Solid State Commun. 84, 765 (1992).

Higher Order Time Integration Schemes for the Unsteady Navier-Stokes Equations on Unstructured Meshes

NASA Technical Reports Server (NTRS)

Jothiprasad, Giridhar; Mavriplis, Dimitri J.; Caughey, David A.; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

The efficiency gains obtained using higher-order implicit Runge-Kutta schemes as compared with the second-order accurate backward difference schemes for the unsteady Navier-Stokes equations are investigated. Three different algorithms for solving the nonlinear system of equations arising at each timestep are presented. The first algorithm (NMG) is a pseudo-time-stepping scheme which employs a non-linear full approximation storage (FAS) agglomeration multigrid method to accelerate convergence. The other two algorithms are based on Inexact Newton's methods. The linear system arising at each Newton step is solved using iterative/Krylov techniques and left preconditioning is used to accelerate convergence of the linear solvers. One of the methods (LMG) uses Richardson's iterative scheme for solving the linear system at each Newton step while the other (PGMRES) uses the Generalized Minimal Residual method. Results demonstrating the relative superiority of these Newton's methods based schemes are presented. Efficiency gains as high as 10 are obtained by combining the higher-order time integration schemes with the more efficient nonlinear solvers.

Approximated affine projection algorithm for feedback cancellation in hearing aids.

PubMed

Lee, Sangmin; Kim, In-Young; Park, Young-Cheol

2007-09-01

We propose an approximated affine projection (AP) algorithm for feedback cancellation in hearing aids. It is based on the conventional approach using the Gauss-Seidel (GS) iteration, but provides more stable convergence behaviour even with small step sizes. In the proposed algorithm, a residue of the weighted error vector, instead of the current error sample, is used to provide stable convergence. A new learning rate control scheme is also applied to the proposed algorithm to prevent signal cancellation and system instability. The new scheme determines step size in proportion to the prediction factor of the input, so that adaptation is inhibited whenever tone-like signals are present in the input. Simulation results verified the efficiency of the proposed algorithm.

Efficient biometric authenticated key agreements based on extended chaotic maps for telecare medicine information systems.

PubMed

Lou, Der-Chyuan; Lee, Tian-Fu; Lin, Tsung-Hung

2015-05-01

Authenticated key agreements for telecare medicine information systems provide patients, doctors, nurses and health visitors with accessing medical information systems and getting remote services efficiently and conveniently through an open network. In order to have higher security, many authenticated key agreement schemes appended biometric keys to realize identification except for using passwords and smartcards. Due to too many transmissions and computational costs, these authenticated key agreement schemes are inefficient in communication and computation. This investigation develops two secure and efficient authenticated key agreement schemes for telecare medicine information systems by using biometric key and extended chaotic maps. One scheme is synchronization-based, while the other nonce-based. Compared to related approaches, the proposed schemes not only retain the same security properties with previous schemes, but also provide users with privacy protection and have fewer transmissions and lower computational cost.

A multi-view face recognition system based on cascade face detector and improved Dlib

NASA Astrophysics Data System (ADS)

Zhou, Hongjun; Chen, Pei; Shen, Wei

2018-03-01

In this research, we present a framework for multi-view face detect and recognition system based on cascade face detector and improved Dlib. This method is aimed to solve the problems of low efficiency and low accuracy in multi-view face recognition, to build a multi-view face recognition system, and to discover a suitable monitoring scheme. For face detection, the cascade face detector is used to extracted the Haar-like feature from the training samples, and Haar-like feature is used to train a cascade classifier by combining Adaboost algorithm. Next, for face recognition, we proposed an improved distance model based on Dlib to improve the accuracy of multiview face recognition. Furthermore, we applied this proposed method into recognizing face images taken from different viewing directions, including horizontal view, overlooks view, and looking-up view, and researched a suitable monitoring scheme. This method works well for multi-view face recognition, and it is also simulated and tested, showing satisfactory experimental results.

A secure and efficient uniqueness-and-anonymity-preserving remote user authentication scheme for connected health care.

PubMed

Das, Ashok Kumar; Goswami, Adrijit

2013-06-01

Connected health care has several applications including telecare medicine information system, personally controlled health records system, and patient monitoring. In such applications, user authentication can ensure the legality of patients. In user authentication for such applications, only the legal user/patient himself/herself is allowed to access the remote server, and no one can trace him/her according to transmitted data. Chang et al. proposed a uniqueness-and-anonymity-preserving remote user authentication scheme for connected health care (Chang et al., J Med Syst 37:9902, 2013). Their scheme uses the user's personal biometrics along with his/her password with the help of the smart card. The user's biometrics is verified using BioHashing. Their scheme is efficient due to usage of one-way hash function and exclusive-or (XOR) operations. In this paper, we show that though their scheme is very efficient, their scheme has several security weaknesses such as (1) it has design flaws in login and authentication phases, (2) it has design flaws in password change phase, (3) it fails to protect privileged insider attack, (4) it fails to protect the man-in-the middle attack, and (5) it fails to provide proper authentication. In order to remedy these security weaknesses in Chang et al.'s scheme, we propose an improvement of their scheme while retaining the original merit of their scheme. We show that our scheme is efficient as compared to Chang et al.'s scheme. Through the security analysis, we show that our scheme is secure against possible attacks. Further, we simulate our scheme for the formal security verification using the widely-accepted AVISPA (Automated Validation of Internet Security Protocols and Applications) tool to ensure that our scheme is secure against passive and active attacks. In addition, after successful authentication between the user and the server, they establish a secret session key shared between them for future secure communication.

Structural and electronic transport properties of compound forming HgPb liquid alloy using ab-initio pseudopotential

NASA Astrophysics Data System (ADS)

Sharma, Nalini; Thakur, Anil; Ahluwalia, P. K.

2013-02-01

The electrical resistivity of compound forming liquid alloy HgPb is studied as a function of concentration. Hard sphere diameters of Hg and Pb are obtained through the inter-ionic pair potential evaluated using Troullier and Martins ab initio pseudopotential, which have been used to calculate partial structure factors. Considering the liquid alloy to be a ternary mixture Ziman's formula for calculating the resistivity of binary liquid alloys, modified for complex formation, has been used. The concentration dependence in resistivity occurs due to preferential ordering of unlike atoms as nearest neighbours with help of complex formation model. Though the compound HgiPbi as per structure peaks is found to be less stable. However it contributes significantly to resistivity as compared to bare ions.

Calculating phase equilibrium properties of plasma pseudopotential model using hybrid Gibbs statistical ensemble Monte-Carlo technique

NASA Astrophysics Data System (ADS)

Butlitsky, M. A.; Zelener, B. B.; Zelener, B. V.

2015-11-01

Earlier a two-component pseudopotential plasma model, which we called a “shelf Coulomb” model has been developed. A Monte-Carlo study of canonical NVT ensemble with periodic boundary conditions has been undertaken to calculate equations of state, pair distribution functions, internal energies and other thermodynamics properties of the model. In present work, an attempt is made to apply so-called hybrid Gibbs statistical ensemble Monte-Carlo technique to this model. First simulation results data show qualitatively similar results for critical point region for both methods. Gibbs ensemble technique let us to estimate the melting curve position and a triple point of the model (in reduced temperature and specific volume coordinates): T* ≈ 0.0476, v* ≈ 6 × 10-4.

Ideal flux field dielectric concentrators.

PubMed

García-Botella, Angel

2011-10-01

The concept of the vector flux field was first introduced as a photometrical theory and later developed in the field of nonimaging optics; it has provided new perspectives in the design of concentrators, overcoming standard ray tracing techniques. The flux field method has shown that reflective concentrators with the geometry of the field lines achieve the theoretical limit of concentration. In this paper we study the role of surfaces orthogonal to the field vector J. For rotationally symmetric systems J is orthogonal to its curl, and then a family of surfaces orthogonal to the lines of J exists, which can be called the family of surfaces of constant pseudopotential. Using the concept of the flux tube, it is possible to demonstrate that refractive concentrators with the shape of these pseudopotential surfaces achieve the theoretical limit of concentration.

One-electron pseudo-potential investigation of NO(X2Π)-Arn clusters (n = 1,2,3,4)

NASA Astrophysics Data System (ADS)

Hammami, H.; Ben Mohamed, F. E.; Mohamed, D.; Ben El Hadj Rhouma, M.; Al Mogren, M. M.; Hochlaf, M.

2017-10-01

In this work, we investigate the minimal energy and low-lying isomers of the ground state of NOArn clusters using a hybrid pseudo-potential model, where a single electron quantum description is combined with the classical argon-argon pair potential and an expansion in terms of the Legendre polynomials. In such model, we use two centres of polarisation for NO+, where we considered for each nuclear configuration an analytic dipole polarisation for N+ and O+. The reliability of our model is checked by comparison of the NO(X2Π)-Ar potential energy surface with that deduced using the multireference configuration interaction (MRCI+Q) approach. The results of this formalism agree quite well with the MRCI ones over a wide range of nuclear arrangements.

Nonlinear Waves in the Terrestrial Quasiparallel Foreshock.

PubMed

Hnat, B; Kolotkov, D Y; O'Connell, D; Nakariakov, V M; Rowlands, G

2016-12-02

We provide strongly conclusive evidence that the cubic nonlinearity plays an important part in the evolution of the large amplitude magnetic structures in the terrestrial foreshock. Large amplitude nonlinear wave trains at frequencies above the proton cyclotron frequency are identified after nonharmonic slow variations are filtered out by applying the empirical mode decomposition. Numerical solutions of the derivative nonlinear Schrödinger equation, predicted analytically by the use of a pseudopotential approach, are found to be consistent with the observed wave forms. The approximate phase speed of these nonlinear waves, indicated by the parameters of numerical solutions, is of the order of the local Alfvén speed. We suggest that the feedback of the large amplitude fluctuations on background plasma is reflected in the evolution of the pseudopotential.

Efficient secure-channel free public key encryption with keyword search for EMRs in cloud storage.

PubMed

Guo, Lifeng; Yau, Wei-Chuen

2015-02-01

Searchable encryption is an important cryptographic primitive that enables privacy-preserving keyword search on encrypted electronic medical records (EMRs) in cloud storage. Efficiency of such searchable encryption in a medical cloud storage system is very crucial as it involves client platforms such as smartphones or tablets that only have constrained computing power and resources. In this paper, we propose an efficient secure-channel free public key encryption with keyword search (SCF-PEKS) scheme that is proven secure in the standard model. We show that our SCF-PEKS scheme is not only secure against chosen keyword and ciphertext attacks (IND-SCF-CKCA), but also secure against keyword guessing attacks (IND-KGA). Furthermore, our proposed scheme is more efficient than other recent SCF-PEKS schemes in the literature.

Efficient and anonymous two-factor user authentication in wireless sensor networks: achieving user anonymity with lightweight sensor computation.

PubMed

Nam, Junghyun; Choo, Kim-Kwang Raymond; Han, Sangchul; Kim, Moonseong; Paik, Juryon; Won, Dongho

2015-01-01

A smart-card-based user authentication scheme for wireless sensor networks (hereafter referred to as a SCA-WSN scheme) is designed to ensure that only users who possess both a smart card and the corresponding password are allowed to gain access to sensor data and their transmissions. Despite many research efforts in recent years, it remains a challenging task to design an efficient SCA-WSN scheme that achieves user anonymity. The majority of published SCA-WSN schemes use only lightweight cryptographic techniques (rather than public-key cryptographic techniques) for the sake of efficiency, and have been demonstrated to suffer from the inability to provide user anonymity. Some schemes employ elliptic curve cryptography for better security but require sensors with strict resource constraints to perform computationally expensive scalar-point multiplications; despite the increased computational requirements, these schemes do not provide user anonymity. In this paper, we present a new SCA-WSN scheme that not only achieves user anonymity but also is efficient in terms of the computation loads for sensors. Our scheme employs elliptic curve cryptography but restricts its use only to anonymous user-to-gateway authentication, thereby allowing sensors to perform only lightweight cryptographic operations. Our scheme also enjoys provable security in a formal model extended from the widely accepted Bellare-Pointcheval-Rogaway (2000) model to capture the user anonymity property and various SCA-WSN specific attacks (e.g., stolen smart card attacks, node capture attacks, privileged insider attacks, and stolen verifier attacks).

Efficient and Anonymous Two-Factor User Authentication in Wireless Sensor Networks: Achieving User Anonymity with Lightweight Sensor Computation

PubMed Central

Nam, Junghyun; Choo, Kim-Kwang Raymond; Han, Sangchul; Kim, Moonseong; Paik, Juryon; Won, Dongho

2015-01-01

A smart-card-based user authentication scheme for wireless sensor networks (hereafter referred to as a SCA-WSN scheme) is designed to ensure that only users who possess both a smart card and the corresponding password are allowed to gain access to sensor data and their transmissions. Despite many research efforts in recent years, it remains a challenging task to design an efficient SCA-WSN scheme that achieves user anonymity. The majority of published SCA-WSN schemes use only lightweight cryptographic techniques (rather than public-key cryptographic techniques) for the sake of efficiency, and have been demonstrated to suffer from the inability to provide user anonymity. Some schemes employ elliptic curve cryptography for better security but require sensors with strict resource constraints to perform computationally expensive scalar-point multiplications; despite the increased computational requirements, these schemes do not provide user anonymity. In this paper, we present a new SCA-WSN scheme that not only achieves user anonymity but also is efficient in terms of the computation loads for sensors. Our scheme employs elliptic curve cryptography but restricts its use only to anonymous user-to-gateway authentication, thereby allowing sensors to perform only lightweight cryptographic operations. Our scheme also enjoys provable security in a formal model extended from the widely accepted Bellare-Pointcheval-Rogaway (2000) model to capture the user anonymity property and various SCA-WSN specific attacks (e.g., stolen smart card attacks, node capture attacks, privileged insider attacks, and stolen verifier attacks). PMID:25849359

An Efficient and Practical Smart Card Based Anonymity Preserving User Authentication Scheme for TMIS using Elliptic Curve Cryptography.

PubMed

Amin, Ruhul; Islam, S K Hafizul; Biswas, G P; Khan, Muhammad Khurram; Kumar, Neeraj

2015-11-01

In the last few years, numerous remote user authentication and session key agreement schemes have been put forwarded for Telecare Medical Information System, where the patient and medical server exchange medical information using Internet. We have found that most of the schemes are not usable for practical applications due to known security weaknesses. It is also worth to note that unrestricted number of patients login to the single medical server across the globe. Therefore, the computation and maintenance overhead would be high and the server may fail to provide services. In this article, we have designed a medical system architecture and a standard mutual authentication scheme for single medical server, where the patient can securely exchange medical data with the doctor(s) via trusted central medical server over any insecure network. We then explored the security of the scheme with its resilience to attacks. Moreover, we formally validated the proposed scheme through the simulation using Automated Validation of Internet Security Schemes and Applications software whose outcomes confirm that the scheme is protected against active and passive attacks. The performance comparison demonstrated that the proposed scheme has lower communication cost than the existing schemes in literature. In addition, the computation cost of the proposed scheme is nearly equal to the exiting schemes. The proposed scheme not only efficient in terms of different security attacks, but it also provides an efficient login, mutual authentication, session key agreement and verification and password update phases along with password recovery.

Novel silicon-carbon fullerene-like nanostructures: an Ab initio study on the stability of Si54C6 and Si60C6 clusters.

PubMed

Srinivasan, Aravind; Ray, Asok K

2006-01-01

Silicon fullerene like nanostructures with six carbon atoms on the surface of Si60 cages by substitution, as well as inside the cage at various symmetry orientations have been studied within the generalized gradient approximation to density functional theory. Full geometry optimizations have been performed without any symmetry constraints using the Gaussian 03 suite of programs and the LANL2DZ basis set. Thus, for the silicon atom, the Hay-Wadt pseudopotential with the associated basis set are used for the core electrons and the valence electrons, respectively. For the carbon atom, the Dunning/Huzinaga double zeta basis set is employed. Electronic and geometric properties of the nanostructures are presented and discussed in detail. It was found that optimized silicon-carbon fullerene like nanostructures have increased stability compared to bare Si60 cage and the stability depends on the orientation of carbon atoms, as well as on the nature of bonding between silicon and carbon atoms and also on the carbon-carbon bonding.

Power and spectrally efficient M-ARY QAM schemes for future mobile satellite communications

NASA Technical Reports Server (NTRS)

Sreenath, K.; Feher, K.

1990-01-01

An effective method to compensate nonlinear phase distortion caused by the mobile amplifier is proposed. As a first step towards the future use of spectrally efficient modulation schemes for mobile satellite applications, we have investigated effects of nonlinearities and the phase compensation method on 16-QAM. The new method provides about 2 dB savings in power for 16-QAM operation with cost effective amplifiers near saturation and thereby promising use of spectrally efficient linear modulation schemes for future mobile satellite applications.

A hydrological emulator for global applications – HE v1.0.0

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

Liu, Yaling; Hejazi, Mohamad; Li, Hongyi

While global hydrological models (GHMs) are very useful in exploring water resources and interactions between the Earth and human systems, their use often requires numerous model inputs, complex model calibration, and high computation costs. To overcome these challenges, we construct an efficient open-source and ready-to-use hydrological emulator (HE) that can mimic complex GHMs at a range of spatial scales (e.g., basin, region, globe). More specifically, we construct both a lumped and a distributed scheme of the HE based on the monthly abcd model to explore the tradeoff between computational cost and model fidelity. Model predictability and computational efficiency are evaluatedmore » in simulating global runoff from 1971 to 2010 with both the lumped and distributed schemes. The results are compared against the runoff product from the widely used Variable Infiltration Capacity (VIC) model. Our evaluation indicates that the lumped and distributed schemes present comparable results regarding annual total quantity, spatial pattern, and temporal variation of the major water fluxes (e.g., total runoff, evapotranspiration) across the global 235 basins (e.g., correlation coefficient r between the annual total runoff from either of these two schemes and the VIC is > 0.96), except for several cold (e.g., Arctic, interior Tibet), dry (e.g., North Africa) and mountainous (e.g., Argentina) regions. Compared against the monthly total runoff product from the VIC (aggregated from daily runoff), the global mean Kling–Gupta efficiencies are 0.75 and 0.79 for the lumped and distributed schemes, respectively, with the distributed scheme better capturing spatial heterogeneity. Notably, the computation efficiency of the lumped scheme is 2 orders of magnitude higher than the distributed one and 7 orders more efficient than the VIC model. A case study of uncertainty analysis for the world's 16 basins with top annual streamflow is conducted using 100 000 model simulations, and it demonstrates the lumped scheme's extraordinary advantage in computational efficiency. Lastly, our results suggest that the revised lumped abcd model can serve as an efficient and reasonable HE for complex GHMs and is suitable for broad practical use, and the distributed scheme is also an efficient alternative if spatial heterogeneity is of more interest.« less

Improved numerical methods for turbulent viscous flows aerothermal modeling program, phase 2

NASA Technical Reports Server (NTRS)

Karki, K. C.; Patankar, S. V.; Runchal, A. K.; Mongia, H. C.

1988-01-01

The details of a study to develop accurate and efficient numerical schemes to predict complex flows are described. In this program, several discretization schemes were evaluated using simple test cases. This assessment led to the selection of three schemes for an in-depth evaluation based on two-dimensional flows. The scheme with the superior overall performance was incorporated in a computer program for three-dimensional flows. To improve the computational efficiency, the selected discretization scheme was combined with a direct solution approach in which the fluid flow equations are solved simultaneously rather than sequentially.

An efficient numerical scheme for the study of equal width equation

NASA Astrophysics Data System (ADS)

Ghafoor, Abdul; Haq, Sirajul

2018-06-01

In this work a new numerical scheme is proposed in which Haar wavelet method is coupled with finite difference scheme for the solution of a nonlinear partial differential equation. The scheme transforms the partial differential equation to a system of algebraic equations which can be solved easily. The technique is applied to equal width equation in order to study the behaviour of one, two, three solitary waves, undular bore and soliton collision. For efficiency and accuracy of the scheme, L2 and L∞ norms and invariants are computed. The results obtained are compared with already existing results in literature.

Recovery Schemes for Primitive Variables in General-relativistic Magnetohydrodynamics

NASA Astrophysics Data System (ADS)

Siegel, Daniel M.; Mösta, Philipp; Desai, Dhruv; Wu, Samantha

2018-05-01

General-relativistic magnetohydrodynamic (GRMHD) simulations are an important tool to study a variety of astrophysical systems such as neutron star mergers, core-collapse supernovae, and accretion onto compact objects. A conservative GRMHD scheme numerically evolves a set of conservation equations for “conserved” quantities and requires the computation of certain primitive variables at every time step. This recovery procedure constitutes a core part of any conservative GRMHD scheme and it is closely tied to the equation of state (EOS) of the fluid. In the quest to include nuclear physics, weak interactions, and neutrino physics, state-of-the-art GRMHD simulations employ finite-temperature, composition-dependent EOSs. While different schemes have individually been proposed, the recovery problem still remains a major source of error, failure, and inefficiency in GRMHD simulations with advanced microphysics. The strengths and weaknesses of the different schemes when compared to each other remain unclear. Here we present the first systematic comparison of various recovery schemes used in different dynamical spacetime GRMHD codes for both analytic and tabulated microphysical EOSs. We assess the schemes in terms of (i) speed, (ii) accuracy, and (iii) robustness. We find large variations among the different schemes and that there is not a single ideal scheme. While the computationally most efficient schemes are less robust, the most robust schemes are computationally less efficient. More robust schemes may require an order of magnitude more calls to the EOS, which are computationally expensive. We propose an optimal strategy of an efficient three-dimensional Newton–Raphson scheme and a slower but more robust one-dimensional scheme as a fall-back.

Physiology driven adaptivity for the numerical solution of the bidomain equations.

PubMed

Whiteley, Jonathan P

2007-09-01

Previous work [Whiteley, J. P. IEEE Trans. Biomed. Eng. 53:2139-2147, 2006] derived a stable, semi-implicit numerical scheme for solving the bidomain equations. This scheme allows the timestep used when solving the bidomain equations numerically to be chosen by accuracy considerations rather than stability considerations. In this study we modify this scheme to allow an adaptive numerical solution in both time and space. The spatial mesh size is determined by the gradient of the transmembrane and extracellular potentials while the timestep is determined by the values of: (i) the fast sodium current; and (ii) the calcium release from junctional sarcoplasmic reticulum to myoplasm current. For two-dimensional simulations presented here, combining the numerical algorithm in the paper cited above with the adaptive algorithm presented here leads to an increase in computational efficiency by a factor of around 250 over previous work, together with significantly less computational memory being required. The speedup for three-dimensional simulations is likely to be more impressive.

On Patarin's Attack against the lIC Scheme

NASA Astrophysics Data System (ADS)

Ogura, Naoki; Uchiyama, Shigenori

In 2007, Ding et al. proposed an attractive scheme, which is called the l-Invertible Cycles (lIC) scheme. lIC is one of the most efficient multivariate public-key cryptosystems (MPKC); these schemes would be suitable for using under limited computational resources. In 2008, an efficient attack against lIC using Gröbner basis algorithms was proposed by Fouque et al. However, they only estimated the complexity of their attack based on their experimental results. On the other hand, Patarin had proposed an efficient attack against some multivariate public-key cryptosystems. We call this attack Patarin's attack. The complexity of Patarin's attack can be estimated by finding relations corresponding to each scheme. In this paper, we propose an another practical attack against the lIC encryption/signature scheme. We estimate the complexity of our attack (not experimentally) by adapting Patarin's attack. The attack can be also applied to the lIC- scheme. Moreover, we show some experimental results of a practical attack against the lIC/lIC- schemes. This is the first implementation of both our proposed attack and an attack based on Gröbner basis algorithm for the even case, that is, a parameter l is even.

Optimizing Scheme for Remote Preparation of Four-particle Cluster-like Entangled States

NASA Astrophysics Data System (ADS)

Wang, Dong; Ye, Liu

2011-09-01

Recently, Ma et al. (Opt. Commun. 283:2640, 2010) have proposed a novel scheme for preparing a class of cluster-like entangled states based on a four-particle projective measurement. In this paper, we put forward a new and optimal scheme to realize the remote preparation for this class of cluster-like states with the aid of two bipartite partially entangled channels. Different from the previous scheme, we employ a two-particle projective measurement instead of the four-particle projective measurement during the preparation. Besides, the resource consumptions are computed in our scheme, which include classical communication cost and quantum resource consumptions. Moreover, we have some discussions on the features of our scheme and make some comparisons on resource consumptions and operation complexity between the previous scheme and ours. The results show that our scheme is more economic and feasible compared with the previous.

A power-efficient ZF precoding scheme for multi-user indoor visible light communication systems

NASA Astrophysics Data System (ADS)

Zhao, Qiong; Fan, Yangyu; Deng, Lijun; Kang, Bochao

2017-02-01

In this study, we propose a power-efficient ZF precoding scheme for visible light communication (VLC) downlink multi-user multiple-input-single-output (MU-MISO) systems, which incorporates the zero-forcing (ZF) and the characteristics of VLC systems. The main idea of this scheme is that the channel matrix used to perform pseudoinverse comes from the set of optical Access Points (APs) shared by more than one user, instead of the set of all involved serving APs as the existing ZF precoding schemes often used. By doing this, the waste of power, which is caused by the transmission of one user's data in the un-serving APs, can be avoided. In addition, the size of the channel matrix needs to perform pseudoinverse becomes smaller, which helps to reduce the computation complexity. Simulation results in two scenarios show that the proposed ZF precoding scheme has higher power efficiency, better bit error rate (BER) performance and lower computation complexity compared with traditional ZF precoding schemes.

Optical properties of II-VI structures for solar energy utilization

NASA Astrophysics Data System (ADS)

Schrier, Joshua; Demchenko, Denis; Wang, Lin-Wang

2007-03-01

Although II-VI semiconductor materials are abundant, stable, and have direct band gaps, the band gaps are too large for optimal photovoltaic efficiency. However, staggered band alignments of pairs of these materials, and also the formation of intermediate impurity levels in the band gap (which has been demonstrated to increase the efficiency as compared to both single-junction devices), could be utilized to improve the suitability of these materials for solar energy utilization. Previous theoretical studies of these materials are limited, due to the well-known band gap underestimation by density-functional theory. To calculate the absorption spectra, we utilize a band-corrected planewave pseudopotential approach, which gives agreements of within 0.1 eV of the bulk optical gaps values. In this talk, I will present our work on predicting the optical properties of ZnO/ZnS and ZnO/ZnTe heterostructures, nanostructures, and alloys. This work was supported by U.S. Department of Energy under Contract No.DE-AC02-05CH11231 and used the resources of the National Energy Research Scientific Computing Center.

Effect of the electric field on buckled and puckered arsenene

NASA Astrophysics Data System (ADS)

Chavez, Victor Hugo; Fernandez-Escamilla, Hector Noe; Martínez-Guerra, Edgar

With the emergence of new 2D materials, more recently phosphorene, arsenene appears as a new candidate to be explored for electronic devices. We have studied the stability of arsenene pristine and the effect of a transversal electric field on its electronic properties. The calculations were performed using the SIESTA code, with the GGA exchange-correlation functional in the PBE form. We have used numerical atomic orbitals as the basis set for the valence wavefunctions employing a double ζ-polarized basis. We use the Perdew-Becke pseudopotential for an As atom that includes the scalar-relativistic effect and Troullier-Martins parametrization. We adopt the Monkhorst-Pack scheme for k-point sampling of Brillouin zone integrations with 25 ×25 ×1 and 25 ×25 ×1 for the buckled/planar and puckered systems, respectively. We found that buckled and puckered arsenenes are stable and posses indirect gap. The effect of the electric field on the electronic structure of the buckled arsenene is the modulation of indirect to direct gap, while in puckered arsenene the gap linearly decreases as electric field is increased. This research was supported by Consejo Nacional de Ciencia y Tecnología (Conacyt) under Grant No. 43830-F.

Electron collisions with F2CO molecules

NASA Astrophysics Data System (ADS)

Freitas, Thiago Corrêa; Barbosa, Alessandra Souza; Bettega, Márcio Henrique Franco

2017-07-01

In this paper we present elastic differential, integral, and momentum-transfer cross sections for electron collisions with carbonyl fluoride (F2CO ) molecules for the incident electron's energy from 0.5 eV to 20 eV. The Schwinger multichannel method with pseudopotentials was employed to obtain the cross sections in the static-exchange and static-exchange plus polarization approximations. The present results were compared with the available data in the literature, in particular, with the results of Kaur, Mason, and Antony [Phys. Rev. A 92, 052702 (2015), 10.1103/PhysRevA.92.052702] for the differential, total, and momentum-transfer cross sections. We have found a π* shape resonance centered at 2.6 eV in the B1 symmetry and other resonance, in the B2 symmetry, located at around 9.7 eV. A systematic study of the inclusion of polarization effects was performed in order to have a well balanced description of this negative-ion transient state. The effects of the long-range electric dipole potential were included by the Born closure scheme. Electronic structure calculations were also performed to help in the interpretation of the scattering results, and associate the transient states to the unoccupied orbitals.

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

Quashie, Edwin E.; Saha, Bidhan C.; Correa, Alfredo A.

Here, we present an ab initio study of the electronic stopping power of protons in copper over a wide range of proton velocities v = 0.02–10a.u. where we take into account nonlinear effects. Time-dependent density functional theory coupled with molecular dynamics is used to study electronic excitations produced by energetic protons. A plane-wave pseudopotential scheme is employed to solve the time-dependent Kohn-Sham equations for a moving ion in a periodic crystal. The electronic excitations and the band structure determine the stopping power of the material and alter the interatomic forces for both channeling and off-channeling trajectories. Our off-channeling results aremore » in quantitative agreement with experiments, and at low velocity they unveil a crossover region of superlinear velocity dependence (with a power of ~1.5) in the velocity range v = 0.07–0.3a.u., which we associate to the copper crystalline electronic band structure. The results are rationalized by simple band models connecting two separate regimes. We find that the limit of electronic stopping v → 0 is not as simple as phenomenological models suggest and it is plagued by band-structure effects.« less

NATO IST 124 Experimentation Instructions

DTIC Science & Technology

2016-11-10

more reliable and predictable network performance through adaptive and efficient control schemes . This report provides guidance and instructions for...tactical heterogeneous networks for more reliable and predictable network performance through adaptive and efficient control schemes . This report

An Anonymous User Authentication and Key Agreement Scheme Based on a Symmetric Cryptosystem in Wireless Sensor Networks.

PubMed

Jung, Jaewook; Kim, Jiye; Choi, Younsung; Won, Dongho

2016-08-16

In wireless sensor networks (WSNs), a registered user can login to the network and use a user authentication protocol to access data collected from the sensor nodes. Since WSNs are typically deployed in unattended environments and sensor nodes have limited resources, many researchers have made considerable efforts to design a secure and efficient user authentication process. Recently, Chen et al. proposed a secure user authentication scheme using symmetric key techniques for WSNs. They claim that their scheme assures high efficiency and security against different types of attacks. After careful analysis, however, we find that Chen et al.'s scheme is still vulnerable to smart card loss attack and is susceptible to denial of service attack, since it is invalid for verification to simply compare an entered ID and a stored ID in smart card. In addition, we also observe that their scheme cannot preserve user anonymity. Furthermore, their scheme cannot quickly detect an incorrect password during login phase, and this flaw wastes both communication and computational overheads. In this paper, we describe how these attacks work, and propose an enhanced anonymous user authentication and key agreement scheme based on a symmetric cryptosystem in WSNs to address all of the aforementioned vulnerabilities in Chen et al.'s scheme. Our analysis shows that the proposed scheme improves the level of security, and is also more efficient relative to other related schemes.

Formulation of the relativistic quantum Hall effect and parity anomaly

NASA Astrophysics Data System (ADS)

Yonaga, Kouki; Hasebe, Kazuki; Shibata, Naokazu

2016-06-01

We present a relativistic formulation of the quantum Hall effect on Haldane sphere. An explicit form of the pseudopotential is derived for the relativistic quantum Hall effect with/without mass term. We clarify particular features of the relativistic quantum Hall states with the use of the exact diagonalization study of the pseudopotential Hamiltonian. Physical effects of the mass term to the relativistic quantum Hall states are investigated in detail. The mass term acts as an interpolating parameter between the relativistic and nonrelativistic quantum Hall effects. It is pointed out that the mass term unevenly affects the many-body physics of the positive and negative Landau levels as a manifestation of the "parity anomaly." In particular, we explicitly demonstrate the instability of the Laughlin state of the positive first relativistic Landau level with the reduction of the charge gap.

General Conversion for Obtaining Strongly Existentially Unforgeable Signatures

NASA Astrophysics Data System (ADS)

Teranishi, Isamu; Oyama, Takuro; Ogata, Wakaha

We say that a signature scheme is strongly existentially unforgeable (SEU) if no adversary, given message/signature pairs adaptively, can generate a signature on a new message or a new signature on a previously signed message. We propose a general and efficient conversion in the standard model that transforms a secure signature scheme to SEU signature scheme. In order to construct that conversion, we use a chameleon commitment scheme. Here a chameleon commitment scheme is a variant of commitment scheme such that one can change the committed value after publishing the commitment if one knows the secret key. We define the chosen message security notion for the chameleon commitment scheme, and show that the signature scheme transformed by our proposed conversion satisfies the SEU property if the chameleon commitment scheme is chosen message secure. By modifying the proposed conversion, we also give a general and efficient conversion in the random oracle model, that transforms a secure signature scheme into a SEU signature scheme. This second conversion also uses a chameleon commitment scheme but only requires the key only attack security for it.

Phenotypic Identification of Actinomyces and Related Species Isolated from Human Sources

PubMed Central

Sarkonen, Nanna; Könönen, Eija; Summanen, Paula; Könönen, Mauno; Jousimies-Somer, Hannele

2001-01-01

Recent advancements in chemotaxonomic and molecular biology-based identification methods have clarified the taxonomy of the genus Actinomyces and have led to the recognition of several new Actinomyces and related species. Actinomyces-like gram-positive rods have increasingly been isolated from various clinical specimens. Thus, an easily accessible scheme for reliable differentiation at the species level is needed in clinical and oral microbiology laboratories, where bacterial identification is mainly based on conventional biochemical methods. In the present study we designed a two-step protocol that consists of a flowchart that describes rapid, cost-efficient tests for preliminary identification of Actinomyces and closely related species and an updated more comprehensive scheme that also uses fermentation reactions for accurate differentiation of Actinomyces and closely related species. PMID:11682514

Subband directional vector quantization in radiological image compression

NASA Astrophysics Data System (ADS)

Akrout, Nabil M.; Diab, Chaouki; Prost, Remy; Goutte, Robert; Amiel, Michel

1992-05-01

The aim of this paper is to propose a new scheme for image compression. The method is very efficient for images which have directional edges such as the tree-like structure of the coronary vessels in digital angiograms. This method involves two steps. First, the original image is decomposed at different resolution levels using a pyramidal subband decomposition scheme. For decomposition/reconstruction of the image, free of aliasing and boundary errors, we use an ideal band-pass filter bank implemented in the Discrete Cosine Transform domain (DCT). Second, the high-frequency subbands are vector quantized using a multiresolution codebook with vertical and horizontal codewords which take into account the edge orientation of each subband. The proposed method reduces the blocking effect encountered at low bit rates in conventional vector quantization.

AuNx stabilization with interstitial nitrogen atoms: A Density Functional Theory Study

NASA Astrophysics Data System (ADS)

Quintero, J. H.; Gonzalez-Hernandez, R.; Ospina, R.; Mariño, A.

2017-06-01

Researchers have been studying 4d and 5d Series Transition Metal Nitrides lately as a result of the experimental production of AuN, PtN, CuN. In this paper, we used the Density Functional Theory (DFT) implementing a pseudopotential plane-wave method to study the incorporation of nitrogen atoms in the face-centered cube (fcc) lattice of gold (Au). First, we took the fcc structure of gold, and gradually located the nitrogen atoms in tetrahedral (TH) and octahedral (OH) interstitial sites. AuN stabilized in: 2OH (30%), 4OH and 4TH (50%), 4OH - 2TH (close to the wurtzite structure) and 6TH (60%). This leads us to think that AuN behaves like a Transition Metal Nitride since the nitrogen atoms look for tetrahedral sites.

An efficient and provable secure revocable identity-based encryption scheme.

PubMed

Wang, Changji; Li, Yuan; Xia, Xiaonan; Zheng, Kangjia

2014-01-01

Revocation functionality is necessary and crucial to identity-based cryptosystems. Revocable identity-based encryption (RIBE) has attracted a lot of attention in recent years, many RIBE schemes have been proposed in the literature but shown to be either insecure or inefficient. In this paper, we propose a new scalable RIBE scheme with decryption key exposure resilience by combining Lewko and Waters' identity-based encryption scheme and complete subtree method, and prove our RIBE scheme to be semantically secure using dual system encryption methodology. Compared to existing scalable and semantically secure RIBE schemes, our proposed RIBE scheme is more efficient in term of ciphertext size, public parameters size and decryption cost at price of a little looser security reduction. To the best of our knowledge, this is the first construction of scalable and semantically secure RIBE scheme with constant size public system parameters.

A practically unconditionally gradient stable scheme for the N-component Cahn-Hilliard system

NASA Astrophysics Data System (ADS)

Lee, Hyun Geun; Choi, Jeong-Whan; Kim, Junseok

2012-02-01

We present a practically unconditionally gradient stable conservative nonlinear numerical scheme for the N-component Cahn-Hilliard system modeling the phase separation of an N-component mixture. The scheme is based on a nonlinear splitting method and is solved by an efficient and accurate nonlinear multigrid method. The scheme allows us to convert the N-component Cahn-Hilliard system into a system of N-1 binary Cahn-Hilliard equations and significantly reduces the required computer memory and CPU time. We observe that our numerical solutions are consistent with the linear stability analysis results. We also demonstrate the efficiency of the proposed scheme with various numerical experiments.

Controlled quantum perfect teleportation of multiple arbitrary multi-qubit states

NASA Astrophysics Data System (ADS)

Shi, Runhua; Huang, Liusheng; Yang, Wei; Zhong, Hong

2011-12-01

We present an efficient controlled quantum perfect teleportation scheme. In our scheme, multiple senders can teleport multiple arbitrary unknown multi-qubit states to a single receiver via a previously shared entanglement state with the help of one or more controllers. Furthermore, our scheme has a very good performance in the measurement and operation complexity, since it only needs to perform Bell state and single-particle measurements and to apply Controlled-Not gate and other single-particle unitary operations. In addition, compared with traditional schemes, our scheme needs less qubits as the quantum resources and exchanges less classical information, and thus obtains higher communication efficiency.

Quasideterministic generation of maximally entangled states of two mesoscopic atomic ensembles by adiabatic quantum feedback

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

Di Lisi, Antonio; De Siena, Silvio; Illuminati, Fabrizio

2005-09-15

We introduce an efficient, quasideterministic scheme to generate maximally entangled states of two atomic ensembles. The scheme is based on quantum nondemolition measurements of total atomic populations and on adiabatic quantum feedback conditioned by the measurements outputs. The high efficiency of the scheme is tested and confirmed numerically for ideal photodetection as well as in the presence of losses.

EPPRD: An Efficient Privacy-Preserving Power Requirement and Distribution Aggregation Scheme for a Smart Grid.

PubMed

Zhang, Lei; Zhang, Jing

2017-08-07

A Smart Grid (SG) facilitates bidirectional demand-response communication between individual users and power providers with high computation and communication performance but also brings about the risk of leaking users' private information. Therefore, improving the individual power requirement and distribution efficiency to ensure communication reliability while preserving user privacy is a new challenge for SG. Based on this issue, we propose an efficient and privacy-preserving power requirement and distribution aggregation scheme (EPPRD) based on a hierarchical communication architecture. In the proposed scheme, an efficient encryption and authentication mechanism is proposed for better fit to each individual demand-response situation. Through extensive analysis and experiment, we demonstrate how the EPPRD resists various security threats and preserves user privacy while satisfying the individual requirement in a semi-honest model; it involves less communication overhead and computation time than the existing competing schemes.

EPPRD: An Efficient Privacy-Preserving Power Requirement and Distribution Aggregation Scheme for a Smart Grid

PubMed Central

Zhang, Lei; Zhang, Jing

2017-01-01

A Smart Grid (SG) facilitates bidirectional demand-response communication between individual users and power providers with high computation and communication performance but also brings about the risk of leaking users’ private information. Therefore, improving the individual power requirement and distribution efficiency to ensure communication reliability while preserving user privacy is a new challenge for SG. Based on this issue, we propose an efficient and privacy-preserving power requirement and distribution aggregation scheme (EPPRD) based on a hierarchical communication architecture. In the proposed scheme, an efficient encryption and authentication mechanism is proposed for better fit to each individual demand-response situation. Through extensive analysis and experiment, we demonstrate how the EPPRD resists various security threats and preserves user privacy while satisfying the individual requirement in a semi-honest model; it involves less communication overhead and computation time than the existing competing schemes. PMID:28783122

An Energy-Efficient Game-Theory-Based Spectrum Decision Scheme for Cognitive Radio Sensor Networks

PubMed Central

Salim, Shelly; Moh, Sangman

2016-01-01

A cognitive radio sensor network (CRSN) is a wireless sensor network in which sensor nodes are equipped with cognitive radio. In this paper, we propose an energy-efficient game-theory-based spectrum decision (EGSD) scheme for CRSNs to prolong the network lifetime. Note that energy efficiency is the most important design consideration in CRSNs because it determines the network lifetime. The central part of the EGSD scheme consists of two spectrum selection algorithms: random selection and game-theory-based selection. The EGSD scheme also includes a clustering algorithm, spectrum characterization with a Markov chain, and cluster member coordination. Our performance study shows that EGSD outperforms the existing popular framework in terms of network lifetime and coordination overhead. PMID:27376290

An Energy-Efficient Game-Theory-Based Spectrum Decision Scheme for Cognitive Radio Sensor Networks.

PubMed

Salim, Shelly; Moh, Sangman

2016-06-30

A cognitive radio sensor network (CRSN) is a wireless sensor network in which sensor nodes are equipped with cognitive radio. In this paper, we propose an energy-efficient game-theory-based spectrum decision (EGSD) scheme for CRSNs to prolong the network lifetime. Note that energy efficiency is the most important design consideration in CRSNs because it determines the network lifetime. The central part of the EGSD scheme consists of two spectrum selection algorithms: random selection and game-theory-based selection. The EGSD scheme also includes a clustering algorithm, spectrum characterization with a Markov chain, and cluster member coordination. Our performance study shows that EGSD outperforms the existing popular framework in terms of network lifetime and coordination overhead.

Energy-efficient writing scheme for magnetic domain-wall motion memory

NASA Astrophysics Data System (ADS)

Kim, Kab-Jin; Yoshimura, Yoko; Ham, Woo Seung; Ernst, Rick; Hirata, Yuushou; Li, Tian; Kim, Sanghoon; Moriyama, Takahiro; Nakatani, Yoshinobu; Ono, Teruo

2017-04-01

We present an energy-efficient magnetic domain-writing scheme for domain wall (DW) motion-based memory devices. A cross-shaped nanowire is employed to inject a domain into the nanowire through current-induced DW propagation. The energy required for injecting the magnetic domain is more than one order of magnitude lower than that for the conventional field-based writing scheme. The proposed scheme is beneficial for device miniaturization because the threshold current for DW propagation scales with the device size, which cannot be achieved in the conventional field-based technique.

Accurate Monotonicity - Preserving Schemes With Runge-Kutta Time Stepping

NASA Technical Reports Server (NTRS)

Suresh, A.; Huynh, H. T.

1997-01-01

A new class of high-order monotonicity-preserving schemes for the numerical solution of conservation laws is presented. The interface value in these schemes is obtained by limiting a higher-order polynominal reconstruction. The limiting is designed to preserve accuracy near extrema and to work well with Runge-Kutta time stepping. Computational efficiency is enhanced by a simple test that determines whether the limiting procedure is needed. For linear advection in one dimension, these schemes are shown as well as the Euler equations also confirm their high accuracy, good shock resolution, and computational efficiency.

Multigrid based First-Principles Molecular Dynamics

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

Fattebert, Jean-Luc; Osei-Kuffuor, Daniel; Dunn, Ian

2017-06-01

MGmol ls a First-Principles Molecular Dynamics code. It relies on the Born-Oppenheimer approximation and models the electronic structure using Density Functional Theory, either LDA or PBE. Norm-conserving pseudopotentials are used to model atomic cores.

New Authentication Scheme for Wireless Body Area Networks Using the Bilinear Pairing.

PubMed

Wang, Chunzhi; Zhang, Yanmei

2015-11-01

Due to the development of information technologies and network technologies, healthcare systems have been employed in many countries. As an important part of healthcare systems, the wireless body area network (WBAN) could bring convenience to both patients and physicians because it could help physicians to monitor patients' physiological values remotely. It is essential to ensure secure communication in WBANs because patients' physiological values are very sensitive. Recently, Liu et al. proposed an efficient authentication scheme for WBANs. Unfortunately, Zhao pointed out that their scheme suffered from the stolen verifier-table attack. To improve security and efficiency, Zhao proposed an anonymous authentication scheme for WBANs. However, Zhao's scheme cannot provide real anonymity because the users' pseudo identities are constant value and the attack could tract the users. In this paper, we propose a new anonymous authentication scheme for WBANs. Security analysis shows that the proposed scheme could overcome weaknesses in previous scheme. We also use the BAN logic to demonstrate the security of the proposed scheme.

Efficient multiparty quantum-secret-sharing schemes

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

Xiao Li; Deng Fuguo; Key Laboratory for Quantum Information and Measurements, MOE, Beijing 100084

In this work, we generalize the quantum-secret-sharing scheme of Hillery, Buzek, and Berthiaume [Phys. Rev. A 59, 1829 (1999)] into arbitrary multiparties. Explicit expressions for the shared secret bit is given. It is shown that in the Hillery-Buzek-Berthiaume quantum-secret-sharing scheme the secret information is shared in the parity of binary strings formed by the measured outcomes of the participants. In addition, we have increased the efficiency of the quantum-secret-sharing scheme by generalizing two techniques from quantum key distribution. The favored-measuring-basis quantum-secret-sharing scheme is developed from the Lo-Chau-Ardehali technique [H. K. Lo, H. F. Chau, and M. Ardehali, e-print quant-ph/0011056] wheremore » all the participants choose their measuring-basis asymmetrically, and the measuring-basis-encrypted quantum-secret-sharing scheme is developed from the Hwang-Koh-Han technique [W. Y. Hwang, I. G. Koh, and Y. D. Han, Phys. Lett. A 244, 489 (1998)] where all participants choose their measuring basis according to a control key. Both schemes are asymptotically 100% in efficiency, hence nearly all the Greenberger-Horne-Zeilinger states in a quantum-secret-sharing process are used to generate shared secret information.« less

Hydrogen production by photoelectrolytic decomposition of H2O using solar energy

NASA Technical Reports Server (NTRS)

Rauh, R. D.; Alkaitis, S. A.; Buzby, J. M.; Schiff, R.

1980-01-01

Photoelectrochemical systems for the efficient decomposition of water are discussed. Semiconducting d band oxides which would yield the combination of stability, low electron affinity, and moderate band gap essential for an efficient photoanode are sought. The materials PdO and Fe-xRhxO3 appear most likely. Oxygen evolution yields may also be improved by mediation of high energy oxidizing agents, such as CO3(-). Examination of several p type semiconductors as photocathodes revealed remarkable stability for p-GaAs, and also indicated p-CdTe as a stable H2 photoelectrode. Several potentially economical schemes for photoelectrochemical decomposition of water were examined, including photoelectrochemical diodes and two stage, four photon processes.

An efficient three-dimensional Poisson solver for SIMD high-performance-computing architectures

NASA Technical Reports Server (NTRS)

Cohl, H.

1994-01-01

We present an algorithm that solves the three-dimensional Poisson equation on a cylindrical grid. The technique uses a finite-difference scheme with operator splitting. This splitting maps the banded structure of the operator matrix into a two-dimensional set of tridiagonal matrices, which are then solved in parallel. Our algorithm couples FFT techniques with the well-known ADI (Alternating Direction Implicit) method for solving Elliptic PDE's, and the implementation is extremely well suited for a massively parallel environment like the SIMD architecture of the MasPar MP-1. Due to the highly recursive nature of our problem, we believe that our method is highly efficient, as it avoids excessive interprocessor communication.

An Anonymous User Authentication and Key Agreement Scheme Based on a Symmetric Cryptosystem in Wireless Sensor Networks

PubMed Central

Jung, Jaewook; Kim, Jiye; Choi, Younsung; Won, Dongho

2016-01-01

In wireless sensor networks (WSNs), a registered user can login to the network and use a user authentication protocol to access data collected from the sensor nodes. Since WSNs are typically deployed in unattended environments and sensor nodes have limited resources, many researchers have made considerable efforts to design a secure and efficient user authentication process. Recently, Chen et al. proposed a secure user authentication scheme using symmetric key techniques for WSNs. They claim that their scheme assures high efficiency and security against different types of attacks. After careful analysis, however, we find that Chen et al.’s scheme is still vulnerable to smart card loss attack and is susceptible to denial of service attack, since it is invalid for verification to simply compare an entered ID and a stored ID in smart card. In addition, we also observe that their scheme cannot preserve user anonymity. Furthermore, their scheme cannot quickly detect an incorrect password during login phase, and this flaw wastes both communication and computational overheads. In this paper, we describe how these attacks work, and propose an enhanced anonymous user authentication and key agreement scheme based on a symmetric cryptosystem in WSNs to address all of the aforementioned vulnerabilities in Chen et al.’s scheme. Our analysis shows that the proposed scheme improves the level of security, and is also more efficient relative to other related schemes. PMID:27537890

A new Newton-like method for solving nonlinear equations.

PubMed

Saheya, B; Chen, Guo-Qing; Sui, Yun-Kang; Wu, Cai-Ying

2016-01-01

This paper presents an iterative scheme for solving nonline ar equations. We establish a new rational approximation model with linear numerator and denominator which has generalizes the local linear model. We then employ the new approximation for nonlinear equations and propose an improved Newton's method to solve it. The new method revises the Jacobian matrix by a rank one matrix each iteration and obtains the quadratic convergence property. The numerical performance and comparison show that the proposed method is efficient.

Counter-Based Broadcast Scheme Considering Reachability, Network Density, and Energy Efficiency for Wireless Sensor Networks.

PubMed

Jung, Ji-Young; Seo, Dong-Yoon; Lee, Jung-Ryun

2018-01-04

A wireless sensor network (WSN) is emerging as an innovative method for gathering information that will significantly improve the reliability and efficiency of infrastructure systems. Broadcast is a common method to disseminate information in WSNs. A variety of counter-based broadcast schemes have been proposed to mitigate the broadcast-storm problems, using the count threshold value and a random access delay. However, because of the limited propagation of the broadcast-message, there exists a trade-off in a sense that redundant retransmissions of the broadcast-message become low and energy efficiency of a node is enhanced, but reachability become low. Therefore, it is necessary to study an efficient counter-based broadcast scheme that can dynamically adjust the random access delay and count threshold value to ensure high reachability, low redundant of broadcast-messages, and low energy consumption of nodes. Thus, in this paper, we first measure the additional coverage provided by a node that receives the same broadcast-message from two neighbor nodes, in order to achieve high reachability with low redundant retransmissions of broadcast-messages. Second, we propose a new counter-based broadcast scheme considering the size of the additional coverage area, distance between the node and the broadcasting node, remaining battery of the node, and variations of the node density. Finally, we evaluate performance of the proposed scheme compared with the existing counter-based broadcast schemes. Simulation results show that the proposed scheme outperforms the existing schemes in terms of saved rebroadcasts, reachability, and total energy consumption.

Smart LED allocation scheme for efficient multiuser visible light communication networks.

PubMed

Sewaiwar, Atul; Tiwari, Samrat Vikramaditya; Chung, Yeon Ho

2015-05-18

In a multiuser bidirectional visible light communication (VLC), a large number of LEDs or an LED array needs to be allocated in an efficient manner to ensure sustainable data rate and link quality. Moreover, in order to support an increasing or decreasing number of users in the network, the LED allocation is required to be performed dynamically. In this paper, a novel smart LED allocation scheme for efficient multiuser VLC networks is presented. The proposed scheme allocates RGB LEDs to multiple users in a dynamic and efficient fashion, while satisfying illumination requirements in an indoor environment. The smart LED array comprised of RGB LEDs is divided into sectors according to the location of the users. The allocated sectors then provide optical power concentration toward the users for efficient and reliable data transmission. An algorithm for the dynamic allocation of the LEDs is also presented. To verify its effective resource allocation feature of the proposed scheme, simulations were performed. It is found that the proposed smart LED allocation scheme provides the effect of optical beamforming toward individual users, thereby increasing the collective power concentration of the optical signals on the desirable users and resulting in significantly increased data rate, while ensuring sufficient illumination in a multiuser VLC environment.

An Efficient Authenticated Key Transfer Scheme in Client-Server Networks

NASA Astrophysics Data System (ADS)

Shi, Runhua; Zhang, Shun

2017-10-01

In this paper, we presented a novel authenticated key transfer scheme in client-server networks, which can achieve two secure goals of remote user authentication and the session key establishment between the remote user and the server. Especially, the proposed scheme can subtly provide two fully different authentications: identity-base authentication and anonymous authentication, while the remote user only holds a private key. Furthermore, our scheme only needs to transmit 1-round messages from the remote user to the server, thus it is very efficient in communication complexity. In addition, the most time-consuming computation in our scheme is elliptic curve scalar point multiplication, so it is also feasible even for mobile devices.

A more secure anonymous user authentication scheme for the integrated EPR information system.

PubMed

Wen, Fengtong

2014-05-01

Secure and efficient user mutual authentication is an essential task for integrated electronic patient record (EPR) information system. Recently, several authentication schemes have been proposed to meet this requirement. In a recent paper, Lee et al. proposed an efficient and secure password-based authentication scheme used smart cards for the integrated EPR information system. This scheme is believed to have many abilities to resist a range of network attacks. Especially, they claimed that their scheme could resist lost smart card attack. However, we reanalyze the security of Lee et al.'s scheme, and show that it fails to protect off-line password guessing attack if the secret information stored in the smart card is compromised. This also renders that their scheme is insecure against user impersonation attacks. Then, we propose a new user authentication scheme for integrated EPR information systems based on the quadratic residues. The new scheme not only resists a range of network attacks but also provides user anonymity. We show that our proposed scheme can provide stronger security.

Efficiently Multi-User Searchable Encryption Scheme with Attribute Revocation and Grant for Cloud Storage

PubMed Central

Wang, Shangping; Zhang, Xiaoxue; Zhang, Yaling

2016-01-01

Cipher-policy attribute-based encryption (CP-ABE) focus on the problem of access control, and keyword-based searchable encryption scheme focus on the problem of finding the files that the user interested in the cloud storage quickly. To design a searchable and attribute-based encryption scheme is a new challenge. In this paper, we propose an efficiently multi-user searchable attribute-based encryption scheme with attribute revocation and grant for cloud storage. In the new scheme the attribute revocation and grant processes of users are delegated to proxy server. Our scheme supports multi attribute are revoked and granted simultaneously. Moreover, the keyword searchable function is achieved in our proposed scheme. The security of our proposed scheme is reduced to the bilinear Diffie-Hellman (BDH) assumption. Furthermore, the scheme is proven to be secure under the security model of indistinguishability against selective ciphertext-policy and chosen plaintext attack (IND-sCP-CPA). And our scheme is also of semantic security under indistinguishability against chosen keyword attack (IND-CKA) in the random oracle model. PMID:27898703

Efficiently Multi-User Searchable Encryption Scheme with Attribute Revocation and Grant for Cloud Storage.

PubMed

Wang, Shangping; Zhang, Xiaoxue; Zhang, Yaling

2016-01-01

Cipher-policy attribute-based encryption (CP-ABE) focus on the problem of access control, and keyword-based searchable encryption scheme focus on the problem of finding the files that the user interested in the cloud storage quickly. To design a searchable and attribute-based encryption scheme is a new challenge. In this paper, we propose an efficiently multi-user searchable attribute-based encryption scheme with attribute revocation and grant for cloud storage. In the new scheme the attribute revocation and grant processes of users are delegated to proxy server. Our scheme supports multi attribute are revoked and granted simultaneously. Moreover, the keyword searchable function is achieved in our proposed scheme. The security of our proposed scheme is reduced to the bilinear Diffie-Hellman (BDH) assumption. Furthermore, the scheme is proven to be secure under the security model of indistinguishability against selective ciphertext-policy and chosen plaintext attack (IND-sCP-CPA). And our scheme is also of semantic security under indistinguishability against chosen keyword attack (IND-CKA) in the random oracle model.

A third-order gas-kinetic CPR method for the Euler and Navier-Stokes equations on triangular meshes

NASA Astrophysics Data System (ADS)

Zhang, Chao; Li, Qibing; Fu, Song; Wang, Z. J.

2018-06-01

A third-order accurate gas-kinetic scheme based on the correction procedure via reconstruction (CPR) framework is developed for the Euler and Navier-Stokes equations on triangular meshes. The scheme combines the accuracy and efficiency of the CPR formulation with the multidimensional characteristics and robustness of the gas-kinetic flux solver. Comparing with high-order finite volume gas-kinetic methods, the current scheme is more compact and efficient by avoiding wide stencils on unstructured meshes. Unlike the traditional CPR method where the inviscid and viscous terms are treated differently, the inviscid and viscous fluxes in the current scheme are coupled and computed uniformly through the kinetic evolution model. In addition, the present scheme adopts a fully coupled spatial and temporal gas distribution function for the flux evaluation, achieving high-order accuracy in both space and time within a single step. Numerical tests with a wide range of flow problems, from nearly incompressible to supersonic flows with strong shocks, for both inviscid and viscous problems, demonstrate the high accuracy and efficiency of the present scheme.

An enhanced password authentication scheme for session initiation protocol with perfect forward secrecy.

PubMed

Qiu, Shuming; Xu, Guoai; Ahmad, Haseeb; Guo, Yanhui

2018-01-01

The Session Initiation Protocol (SIP) is an extensive and esteemed communication protocol employed to regulate signaling as well as for controlling multimedia communication sessions. Recently, Kumari et al. proposed an improved smart card based authentication scheme for SIP based on Farash's scheme. Farash claimed that his protocol is resistant against various known attacks. But, we observe some accountable flaws in Farash's protocol. We point out that Farash's protocol is prone to key-compromise impersonation attack and is unable to provide pre-verification in the smart card, efficient password change and perfect forward secrecy. To overcome these limitations, in this paper we present an enhanced authentication mechanism based on Kumari et al.'s scheme. We prove that the proposed protocol not only overcomes the issues in Farash's scheme, but it can also resist against all known attacks. We also provide the security analysis of the proposed scheme with the help of widespread AVISPA (Automated Validation of Internet Security Protocols and Applications) software. At last, comparing with the earlier proposals in terms of security and efficiency, we conclude that the proposed protocol is efficient and more secure.

PIYAS-proceeding to intelligent service oriented memory allocation for flash based data centric sensor devices in wireless sensor networks.

PubMed

Rizvi, Sanam Shahla; Chung, Tae-Sun

2010-01-01

Flash memory has become a more widespread storage medium for modern wireless devices because of its effective characteristics like non-volatility, small size, light weight, fast access speed, shock resistance, high reliability and low power consumption. Sensor nodes are highly resource constrained in terms of limited processing speed, runtime memory, persistent storage, communication bandwidth and finite energy. Therefore, for wireless sensor networks supporting sense, store, merge and send schemes, an efficient and reliable file system is highly required with consideration of sensor node constraints. In this paper, we propose a novel log structured external NAND flash memory based file system, called Proceeding to Intelligent service oriented memorY Allocation for flash based data centric Sensor devices in wireless sensor networks (PIYAS). This is the extended version of our previously proposed PIYA [1]. The main goals of the PIYAS scheme are to achieve instant mounting and reduced SRAM space by keeping memory mapping information to a very low size of and to provide high query response throughput by allocation of memory to the sensor data by network business rules. The scheme intelligently samples and stores the raw data and provides high in-network data availability by keeping the aggregate data for a longer period of time than any other scheme has done before. We propose effective garbage collection and wear-leveling schemes as well. The experimental results show that PIYAS is an optimized memory management scheme allowing high performance for wireless sensor networks.

First-principles study of the elastic and thermodynamic properties of CaSiO(3) perovskite.

PubMed

Liu, Z J; Sun, X W; Chen, Q F; Cai, L C; Wu, H Y; Ge, S H

2007-06-20

The thermodynamic and elastic properties of CaSiO(3) perovskite are investigated at high pressures and temperatures using the plane wave pseudopotential method within the local density approximation. The athermal elastic moduli of CaSiO(3) perovskite are calculated as a function of pressure up to 200 GPa. The calculated results are in excellent agreement with available experimental data at high pressure, and compare favourably with other pseudopotential predictions over the pressure regime studied. It is also found that the elastic anisotropy drops rapidly with the increase of pressure initially, and then decreases more slowly at higher pressures. The thermodynamic properties of CaSiO(3) perovskite are predicted using the quasi-harmonic Debye model for the first time; the heat capacity and the thermal expansion coefficient agree with the observed values at ambient conditions and the other calculations at high pressures and temperatures.

Temperature dependent structural and dynamical properties of liquid Cu80Si20 binary alloy

NASA Astrophysics Data System (ADS)

Suthar, P. H.; Shah, A. K.; Gajjar, P. N.

2018-05-01

Ashcroft and Langreth binary structure factor have been used to study for pair correlation function and the study of dynamical variable: velocity auto correlation functions, power spectrum and mean square displacement calculated based on the static harmonic well approximation in liquid Cu80Si20 binary alloy at wide temperature range (1140K, 1175K, 1210K, 1250K, 1373K, 1473K.). The effective interaction for the binary alloy is computed by our well established local pseudopotential along with the exchange and correction functions Sarkar et al(S). The negative dip in velocity auto correlation decreases as the various temperature is increases. For power spectrum as temperature increases, the peak of power spectrum shifts toward lower ω. Good agreement with the experiment is observed for the pair correlation functions. Velocity auto correlation showing the transferability of the local pseudopotential used for metallic liquid environment in the case of copper based binary alloys.

A pseudopotential approach to the superconducting state properties of Cu Zr metallic glasses

NASA Astrophysics Data System (ADS)

Sharma, Smita; Sharma, K. S.; Khan, Haniph

2004-03-01

The superconducting state properties of the nine metallic glasses of Cu1-cZrc system have been investigated in the BCS-Eliashberg-McMillan framework by extending this theory to the binary metallic glasses. The values of superconducting state parameters, namely, the electron-phonon coupling strength (lgr), Coulomb pseudopotential (mgr*), transition temperature (Tc), isotope effect exponent (agr) and interaction strength (NoV) of Cu-Zr metallic glasses in the range 0.40 \\le c \\le 0.75 of Zr in Cu have been worked out using Ashcroft's potential along with the RPA form of the dielectric screening. The present results for Tc show an excellent agreement with the experimental data. The values of Tc, agr and NoV are found to decrease continuously with increase of the Cu concentration in Zr, showing that Zr rich Cu-Zr glasses are favoured materials for superconductivity.

Ab initio study on structural stability of uranium carbide

NASA Astrophysics Data System (ADS)

Sahoo, B. D.; Joshi, K. D.; Gupta, Satish C.

2013-06-01

First principles calculations have been performed using plane wave pseudopotential and full potential linearized augmented plane wave (FP-LAPW) methods to analyze structural, elastic and dynamic stability of UC under hydrostatic compression. Our calculations within pseudopotential method suggest that the rocksalt (B1) structure will transform to body centered orthorhombic (bco) structure at ˜21.5 GPa. The FP-LAPW calculations put this transition at 23 GPa. The transition pressures determined from our calculations though agree reasonably with the experimental value of 27 GPa, the high pressure bco structure suggested by theory differs slightly from the experimentally reported pseudo bco phase. The elastic stability analysis of B1 phase suggests that the B1 to bco transition is driven by the failure of C44 modulus. This finding is further substantiated by the lattice dynamic calculations which demonstrate that the B1 phase becomes dynamically unstable around the transition pressure and the instability is of long wavelength nature.

An interactive ocean surface albedo scheme (OSAv1.0): formulation and evaluation in ARPEGE-Climat (V6.1) and LMDZ (V5A)

NASA Astrophysics Data System (ADS)

Séférian, Roland; Baek, Sunghye; Boucher, Olivier; Dufresne, Jean-Louis; Decharme, Bertrand; Saint-Martin, David; Roehrig, Romain

2018-01-01

Ocean surface represents roughly 70 % of the Earth's surface, playing a large role in the partitioning of the energy flow within the climate system. The ocean surface albedo (OSA) is an important parameter in this partitioning because it governs the amount of energy penetrating into the ocean or reflected towards space. The old OSA schemes in the ARPEGE-Climat and LMDZ models only resolve the latitudinal dependence in an ad hoc way without an accurate representation of the solar zenith angle dependence. Here, we propose a new interactive OSA scheme suited for Earth system models, which enables coupling between Earth system model components like surface ocean waves and marine biogeochemistry. This scheme resolves spectrally the various contributions of the surface for direct and diffuse solar radiation. The implementation of this scheme in two Earth system models leads to substantial improvements in simulated OSA. At the local scale, models using the interactive OSA scheme better replicate the day-to-day distribution of OSA derived from ground-based observations in contrast to old schemes. At global scale, the improved representation of OSA for diffuse radiation reduces model biases by up to 80 % over the tropical oceans, reducing annual-mean model-data error in surface upwelling shortwave radiation by up to 7 W m-2 over this domain. The spatial correlation coefficient between modeled and observed OSA at monthly resolution has been increased from 0.1 to 0.8. Despite its complexity, this interactive OSA scheme is computationally efficient for enabling precise OSA calculation without penalizing the elapsed model time.

FDTD simulation of EM wave propagation in 3-D media

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

Wang, T.; Tripp, A.C.

1996-01-01

A finite-difference, time-domain solution to Maxwell`s equations has been developed for simulating electromagnetic wave propagation in 3-D media. The algorithm allows arbitrary electrical conductivity and permittivity variations within a model. The staggered grid technique of Yee is used to sample the fields. A new optimized second-order difference scheme is designed to approximate the spatial derivatives. Like the conventional fourth-order difference scheme, the optimized second-order scheme needs four discrete values to calculate a single derivative. However, the optimized scheme is accurate over a wider wavenumber range. Compared to the fourth-order scheme, the optimized scheme imposes stricter limitations on the time stepmore » sizes but allows coarser grids. The net effect is that the optimized scheme is more efficient in terms of computation time and memory requirement than the fourth-order scheme. The temporal derivatives are approximated by second-order central differences throughout. The Liao transmitting boundary conditions are used to truncate an open problem. A reflection coefficient analysis shows that this transmitting boundary condition works very well. However, it is subject to instability. A method that can be easily implemented is proposed to stabilize the boundary condition. The finite-difference solution is compared to closed-form solutions for conducting and nonconducting whole spaces and to an integral-equation solution for a 3-D body in a homogeneous half-space. In all cases, the finite-difference solutions are in good agreement with the other solutions. Finally, the use of the algorithm is demonstrated with a 3-D model. Numerical results show that both the magnetic field response and electric field response can be useful for shallow-depth and small-scale investigations.« less

A User Authentication Scheme Based on Elliptic Curves Cryptography for Wireless Ad Hoc Networks

PubMed Central

Chen, Huifang; Ge, Linlin; Xie, Lei

2015-01-01

The feature of non-infrastructure support in a wireless ad hoc network (WANET) makes it suffer from various attacks. Moreover, user authentication is the first safety barrier in a network. A mutual trust is achieved by a protocol which enables communicating parties to authenticate each other at the same time and to exchange session keys. For the resource-constrained WANET, an efficient and lightweight user authentication scheme is necessary. In this paper, we propose a user authentication scheme based on the self-certified public key system and elliptic curves cryptography for a WANET. Using the proposed scheme, an efficient two-way user authentication and secure session key agreement can be achieved. Security analysis shows that our proposed scheme is resilient to common known attacks. In addition, the performance analysis shows that our proposed scheme performs similar or better compared with some existing user authentication schemes. PMID:26184224

A User Authentication Scheme Based on Elliptic Curves Cryptography for Wireless Ad Hoc Networks.

PubMed

Chen, Huifang; Ge, Linlin; Xie, Lei

2015-07-14

The feature of non-infrastructure support in a wireless ad hoc network (WANET) makes it suffer from various attacks. Moreover, user authentication is the first safety barrier in a network. A mutual trust is achieved by a protocol which enables communicating parties to authenticate each other at the same time and to exchange session keys. For the resource-constrained WANET, an efficient and lightweight user authentication scheme is necessary. In this paper, we propose a user authentication scheme based on the self-certified public key system and elliptic curves cryptography for a WANET. Using the proposed scheme, an efficient two-way user authentication and secure session key agreement can be achieved. Security analysis shows that our proposed scheme is resilient to common known attacks. In addition, the performance analysis shows that our proposed scheme performs similar or better compared with some existing user authentication schemes.

A Regev-type fully homomorphic encryption scheme using modulus switching.

PubMed

Chen, Zhigang; Wang, Jian; Chen, Liqun; Song, Xinxia

2014-01-01

A critical challenge in a fully homomorphic encryption (FHE) scheme is to manage noise. Modulus switching technique is currently the most efficient noise management technique. When using the modulus switching technique to design and implement a FHE scheme, how to choose concrete parameters is an important step, but to our best knowledge, this step has drawn very little attention to the existing FHE researches in the literature. The contributions of this paper are twofold. On one hand, we propose a function of the lower bound of dimension value in the switching techniques depending on the LWE specific security levels. On the other hand, as a case study, we modify the Brakerski FHE scheme (in Crypto 2012) by using the modulus switching technique. We recommend concrete parameter values of our proposed scheme and provide security analysis. Our result shows that the modified FHE scheme is more efficient than the original Brakerski scheme in the same security level.

An Efficient Remote Authentication Scheme for Wireless Body Area Network.

PubMed

Omala, Anyembe Andrew; Kibiwott, Kittur P; Li, Fagen

2017-02-01

Wireless body area network (WBAN) provide a mechanism of transmitting a persons physiological data to application providers e.g. hospital. Given the limited range of connectivity associated with WBAN, an intermediate portable device e.g. smartphone, placed within WBAN's connectivity, forwards the data to a remote server. This data, if not protected from an unauthorized access and modification may be lead to poor diagnosis. In order to ensure security and privacy between WBAN and a server at the application provider, several authentication schemes have been proposed. Recently, Wang and Zhang proposed an authentication scheme for WBAN using bilinear pairing. However, in their scheme, an application provider could easily impersonate a client. In order to overcome this weakness, we propose an efficient remote authentication scheme for WBAN. In terms of performance, our scheme can not only provide a malicious insider security, but also reduce running time of WBAN (client) by 51 % as compared to Wang and Zhang scheme.

A secure user anonymity-preserving three-factor remote user authentication scheme for the telecare medicine information systems.

PubMed

Das, Ashok Kumar

2015-03-01

Recent advanced technology enables the telecare medicine information system (TMIS) for the patients to gain the health monitoring facility at home and also to access medical services over the Internet of mobile networks. Several remote user authentication schemes have been proposed in the literature for TMIS. However, most of them are either insecure against various known attacks or they are inefficient. Recently, Tan proposed an efficient user anonymity preserving three-factor authentication scheme for TMIS. In this paper, we show that though Tan's scheme is efficient, it has several security drawbacks such as (1) it fails to provide proper authentication during the login phase, (2) it fails to provide correct updation of password and biometric of a user during the password and biometric update phase, and (3) it fails to protect against replay attack. In addition, Tan's scheme lacks the formal security analysis and verification. Later, Arshad and Nikooghadam also pointed out some security flaws in Tan's scheme and then presented an improvement on Tan's s scheme. However, we show that Arshad and Nikooghadam's scheme is still insecure against the privileged-insider attack through the stolen smart-card attack, and it also lacks the formal security analysis and verification. In order to withstand those security loopholes found in both Tan's scheme, and Arshad and Nikooghadam's scheme, we aim to propose an effective and more secure three-factor remote user authentication scheme for TMIS. Our scheme provides the user anonymity property. Through the rigorous informal and formal security analysis using random oracle models and the widely-accepted AVISPA (Automated Validation of Internet Security Protocols and Applications) tool, we show that our scheme is secure against various known attacks, including the replay and man-in-the-middle attacks. Furthermore, our scheme is also efficient as compared to other related schemes.

Central Schemes for Multi-Dimensional Hamilton-Jacobi Equations

NASA Technical Reports Server (NTRS)

Bryson, Steve; Levy, Doron; Biegel, Bryan (Technical Monitor)

2002-01-01

We present new, efficient central schemes for multi-dimensional Hamilton-Jacobi equations. These non-oscillatory, non-staggered schemes are first- and second-order accurate and are designed to scale well with an increasing dimension. Efficiency is obtained by carefully choosing the location of the evolution points and by using a one-dimensional projection step. First-and second-order accuracy is verified for a variety of multi-dimensional, convex and non-convex problems.

Modeling the photosensitizing properties of thiolate-protected gold nanoclusters.

PubMed

Azarias, Cloé; Adamo, Carlo; Perrier, Aurélie

2016-03-21

An accurate computational strategy for studying the structural, redox and optical properties of thiolated gold nanoclusters (GNCs) using (Time-Dependent) Density Functional Theory is proposed. The influence of the pseudopotential/basis set, solvent description and the choice of the functional has been investigated to model the structural and electronic properties of the Au25(SR)18(-) system, with R being an organic ligand. This study aims to describe with a comparable precision both the GNC and the organic ligands and rationalize the effect of coating on different GNC properties. Two differently coated GNCs have been considered: the system with R = CH2CH2Ph and the GNC coated with 17 alkyl chains (C6H13) and functionalized by one fluorophore pyrene derivative (CH2CH2(NH)(CO)Py). The computational protocol we propose should then be used to design more efficient metal cluster-sensitized solar cells.

Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.

PubMed

Berger, Daniel; Logsdail, Andrew J; Oberhofer, Harald; Farrow, Matthew R; Catlow, C Richard A; Sherwood, Paul; Sokol, Alexey A; Blum, Volker; Reuter, Karsten

2014-07-14

We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding quantum and molecular mechanical (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential functionality into FHI-aims to describe cations at the QM/MM boundary through effective core potentials and therewith prevent spurious overpolarization of the electronic density. Based on numeric atomic orbital basis sets, FHI-aims offers particularly efficient access to exact exchange and second order perturbation theory, rendering the established QM/MM setup an ideal tool for hybrid and double-hybrid level density functional theory calculations of solid systems. We illustrate this capability by calculating the reduction potential of Fe in the Fe-substituted ZSM-5 zeolitic framework and the reaction energy profile for (photo-)catalytic water oxidation at TiO2(110).

Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework

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

Berger, Daniel, E-mail: daniel.berger@ch.tum.de; Oberhofer, Harald; Reuter, Karsten

2014-07-14

We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding quantum and molecular mechanical (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential functionality into FHI-aims to describe cations at the QM/MM boundary through effective core potentials and therewith prevent spurious overpolarization of the electronic density. Based on numeric atomic orbital basis sets, FHI-aims offers particularly efficient access to exact exchange and second order perturbation theory, rendering the established QM/MM setup an ideal tool for hybrid and double-hybrid level density functional theory calculations of solid systems. We illustrate this capabilitymore » by calculating the reduction potential of Fe in the Fe-substituted ZSM-5 zeolitic framework and the reaction energy profile for (photo-)catalytic water oxidation at TiO{sub 2}(110)« less

Efficient G0W0 using localized basis sets: a benchmark for molecules

NASA Astrophysics Data System (ADS)

Koval, Petr; Per Ljungberg, Mathias; Sanchez-Portal, Daniel

Electronic structure calculations within Hedin's GW approximation are becoming increasingly accessible to the community. In particular, as it has been shown earlier and we confirm by calculations using our MBPT_LCAO package, the computational cost of the so-called G0W0 can be made comparable to the cost of a regular Hartree-Fock calculation. In this work, we study the performance of our new implementation of G0W0 to reproduce the ionization potentials of all 117 closed-shell molecules belonging to the G2/97 test set, using a pseudo-potential starting point provided by the popular density-functional package SIESTA. Moreover, the ionization potentials and electron affinities of a set of 24 acceptor molecules are compared to experiment and to reference all-electron calculations. PK: Guipuzcoa Fellow; PK,ML,DSP: Deutsche Forschungsgemeinschaft (SFB1083); PK,DSP: MINECO MAT2013-46593-C6-2-P.

Ab initio simulations of subatomic resolution images in noncontact atomic force microscopy

NASA Astrophysics Data System (ADS)

Kim, Minjung; Chelikowsky, James R.

2015-03-01

Direct imaging of polycyclic aromatic molecules with a subatomic resolution has recently been achieved with noncontact atomic force microscopy (nc-AFM). Specifically, nc-AFM employing a CO functionalized tip has provided details of the chemical bond in aromatic molecules, including the discrimination of bond order. However, the underlying physics of such high resolution imaging remains problematic. By employing new, efficient algorithms based on real space pseudopotentials, we calculate the forces between the nc-AFM tip and specimen. We simulate images of planar organic molecules with two different approaches: 1) with a chemically inert tip and 2) with a CO functionalized tip. We find dramatic differences in the resulting images, which are consistent with recent experimental work. Our work is supported by the DOE under DOE/DE-FG02-06ER46286 and by the Welch Foundation under Grant F-1837. Computational resources were provided by NERSC and XSEDE.

Pair potentials for warm dense matter and their application to x-ray Thomson scattering in aluminum and beryllium.

PubMed

Harbour, L; Dharma-Wardana, M W C; Klug, D D; Lewis, L J

2016-11-01

Ultrafast laser experiments yield increasingly reliable data on warm dense matter, but their interpretation requires theoretical models. We employ an efficient density functional neutral-pseudoatom hypernetted-chain (NPA-HNC) model with accuracy comparable to ab initio simulations and which provides first-principles pseudopotentials and pair potentials for warm-dense matter. It avoids the use of (i) ad hoc core-repulsion models and (ii) "Yukawa screening" and (iii) need not assume ion-electron thermal equilibrium. Computations of the x-ray Thomson scattering (XRTS) spectra of aluminum and beryllium are compared with recent experiments and with density-functional-theory molecular-dynamics (DFT-MD) simulations. The NPA-HNC structure factors, compressibilities, phonons, and conductivities agree closely with DFT-MD results, while Yukawa screening gives misleading results. The analysis of the XRTS data for two of the experiments, using two-temperature quasi-equilibrium models, is supported by calculations of their temperature relaxation times.

Fast optical cooling of nanomechanical cantilever with the dynamical Zeeman effect.

PubMed

Zhang, Jian-Qi; Zhang, Shuo; Zou, Jin-Hua; Chen, Liang; Yang, Wen; Li, Yong; Feng, Mang

2013-12-02

We propose an efficient optical electromagnetically induced transparency (EIT) cooling scheme for a cantilever with a nitrogen-vacancy center attached in a non-uniform magnetic field using dynamical Zeeman effect. In our scheme, the Zeeman effect combined with the quantum interference effect enhances the desired cooling transition and suppresses the undesired heating transitions. As a result, the cantilever can be cooled down to nearly the vibrational ground state under realistic experimental conditions within a short time. This efficient optical EIT cooling scheme can be reduced to the typical EIT cooling scheme under special conditions.

A concatenated coding scheme for error control

NASA Technical Reports Server (NTRS)

Lin, S.

1985-01-01

A concatenated coding scheme for error contol in data communications was analyzed. The inner code is used for both error correction and detection, however the outer code is used only for error detection. A retransmission is requested if either the inner code decoder fails to make a successful decoding or the outer code decoder detects the presence of errors after the inner code decoding. Probability of undetected error of the proposed scheme is derived. An efficient method for computing this probability is presented. Throughout efficiency of the proposed error control scheme incorporated with a selective repeat ARQ retransmission strategy is analyzed.

Design of hair-like appendages and comparative analysis on their coordination toward steady and efficient swimming.

PubMed

Kwak, Bokeon; Bae, Joonbum

2017-05-22

The locomotion of water beetles has been widely studied in biology owing to their remarkable swimming skills. Inspired by the oar-like legs of water beetles, designing a robot that swims under the principle of drag-powered propulsion can lead to highly agile mobility. But its motion can easily be discontinuous and jerky due to backward motions (i.e. retraction) of the legs. Here we proposed novel hair-like appendages and consider their coordination to achieve steady and efficient swimming on the water surface. First of all, we propose several design schemes and fabrication methods of the hair-like appendages, which can passively adjust their projected area while obtaining enough thrust. The coordination between the two pairs of legs, as with water beetles in nature, were also investigated to achieve steady swimming without backward movement by varying the beating frequency and phase of the legs. To verify the functionality of the hair-like appendages and their coordinations, six different types of appendages were fabricated, and two robots (one with a single pair of legs and the other with two pairs of legs) were built. Locomotion of the robots was extensively compared through experiments, and it was found that steady swimming was achieved by properly coordinating the two pairs of legs without sacrificing their speed. Also, owing to the lower velocity fluctuation during swimming, it was shown that using two pairs of legs was more energy efficient than the robot with single pair of legs.

Efficient schemes for deterministic joint remote preparation of an arbitrary four-qubit W-type entangled state

NASA Astrophysics Data System (ADS)

Fu, Hao; Ma, Peng-Cheng; Chen, Gui-Bin; Li, Xiao-Wei; Zhan, You-Bang

2017-06-01

We present three schemes for the joint remote state preparation (JRSP) of an arbitrary four-qubit W-type entangled state with complex coefficients via four and two three-qubit GHZ states as the quantum channel. In these schemes, two senders (or N senders) share the original state which they wish to help the receiver to remotely prepare. To complete the JRSP schemes, some novel sets of mutually orthogonal basis vectors are introduced. It is shown that, only if two senders (or N senders) collaborate with each other, and perform projective measurements under suitable measuring basis on their own qubits, the receiver can reconstruct the original state by means of some appropriate unitary operations. It is shown that, in all our schemes, the total success probability of the JRSP can reach 1. Specially, compared with the first scheme in our paper, the entanglement resource in the second scheme can be reduced. This means that the scheme is more efficient and economical.

An Enhanced Secure Identity-Based Certificateless Public Key Authentication Scheme for Vehicular Sensor Networks.

PubMed

Li, Congcong; Zhang, Xi; Wang, Haiping; Li, Dongfeng

2018-01-11

Vehicular sensor networks have been widely applied in intelligent traffic systems in recent years. Because of the specificity of vehicular sensor networks, they require an enhanced, secure and efficient authentication scheme. Existing authentication protocols are vulnerable to some problems, such as a high computational overhead with certificate distribution and revocation, strong reliance on tamper-proof devices, limited scalability when building many secure channels, and an inability to detect hardware tampering attacks. In this paper, an improved authentication scheme using certificateless public key cryptography is proposed to address these problems. A security analysis of our scheme shows that our protocol provides an enhanced secure anonymous authentication, which is resilient against major security threats. Furthermore, the proposed scheme reduces the incidence of node compromise and replication attacks. The scheme also provides a malicious-node detection and warning mechanism, which can quickly identify compromised static nodes and immediately alert the administrative department. With performance evaluations, the scheme can obtain better trade-offs between security and efficiency than the well-known available schemes.

Assessment of G3(MP2)//B3 theory including a pseudopotential for molecules containing first-, second-, and third-row representative elements

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

Rocha, Carlos Murilo Romero; Morgon, Nelson Henrique; Custodio, Rogério, E-mail: roger@iqm.unicamp.br

2013-11-14

G3(MP2)//B3 theory was modified to incorporate compact effective potential (CEP) pseudopotentials, providing a theoretical alternative referred to as G3(MP2)//B3-CEP for calculations involving first-, second-, and third-row representative elements. The G3/05 test set was used as a standard to evaluate the accuracy of the calculated properties. G3(MP2)//B3-CEP theory was applied to the study of 247 standard enthalpies of formation, 104 ionization energies, 63 electron affinities, 10 proton affinities, and 22 atomization energies, comprising 446 experimental energies. The mean absolute deviations compared with the experimental data for all thermochemical results presented an accuracy of 1.4 kcal mol{sup −1} for G3(MP2)//B3 and 1.6more » kcal mol{sup −1} for G3(MP2)//B3-CEP. Approximately 75% and 70% of the calculated properties are found with accuracy between ±2 kcal mol{sup −1} for G3(MP2)//B3 and G3(MP2)//B3-CEP, respectively. Considering a confidence interval of 95%, the results may oscillate between ±4.2 kcal mol{sup −1} and ±4.6 kcal mol{sup −1}, respectively. The overall statistical behavior indicates that the calculations using pseudopotential present similar behavior with the all-electron theory. Of equal importance to the accuracy is the CPU time, which was reduced by between 10% and 40%.« less

Electronic structure of metals and semiconductors: bulk, surface, and interface properties

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

Louie, S.G.S.

1976-09-01

A theoretical study of the electronic structure of various metals and semiconductors is presented with the emphasis on understanding the properties of these materials when they are subjected to extreme conditions and in various different configurations. Among the bulk systems studied, the properties of cesium under high pressure are discussed in terms of the electronic structure calculated at various cell volumes using the pseudopotential method. Local fields or umklapp processes in semiconductors are studied within the random phase approximation (RPA). Specifically the dielectric response matrix epsilon/sub GG'/ (q = 0,omega) is evaluated numerically to determine the effects of local-field correctionsmore » in the optical spectrum of Si. Also, some comments on the excitonic mechanism of superconductivity are presented and the role of local fields is discussed. The pseudo-potential method is next extended to calculate the electronic structure of a transition metal Nb. The calculation is performed self-consistently with the use of a non-local ionic potential determined from atomic spectra. Finally the theory of the superconducting transition temperature T/sub c/ is discussed in the strong-coupling formulation of the BCS theory. The Eliashberg equations in the Matsubara representation are solved analytically and a general T/sub c/ equation is obtained. A new method is developed using pseudopotentials in a self-consistent manner to describe non-periodic systems. The method is applicable to localized configurations such as molecules, surfaces, impurities, vacancies, finite chains of atoms, adsorbates, and solid interfaces. Specific applications to surfaces, metal-semiconductor interfaces and vacancies are presented.« less

On large time step TVD scheme for hyperbolic conservation laws and its efficiency evaluation

NASA Astrophysics Data System (ADS)

Qian, ZhanSen; Lee, Chun-Hian

2012-08-01

A large time step (LTS) TVD scheme originally proposed by Harten is modified and further developed in the present paper and applied to Euler equations in multidimensional problems. By firstly revealing the drawbacks of Harten's original LTS TVD scheme, and reasoning the occurrence of the spurious oscillations, a modified formulation of its characteristic transformation is proposed and a high resolution, strongly robust LTS TVD scheme is formulated. The modified scheme is proven to be capable of taking larger number of time steps than the original one. Following the modified strategy, the LTS TVD schemes for Yee's upwind TVD scheme and Yee-Roe-Davis's symmetric TVD scheme are constructed. The family of the LTS schemes is then extended to multidimensional by time splitting procedure, and the associated boundary condition treatment suitable for the LTS scheme is also imposed. The numerical experiments on Sod's shock tube problem, inviscid flows over NACA0012 airfoil and ONERA M6 wing are performed to validate the developed schemes. Computational efficiencies for the respective schemes under different CFL numbers are also evaluated and compared. The results reveal that the improvement is sizable as compared to the respective single time step schemes, especially for the CFL number ranging from 1.0 to 4.0.

An Intrinsically Digital Amplification Scheme for Hearing Aids

NASA Astrophysics Data System (ADS)

Blamey, Peter J.; Macfarlane, David S.; Steele, Brenton R.

2005-12-01

Results for linear and wide-dynamic range compression were compared with a new 64-channel digital amplification strategy in three separate studies. The new strategy addresses the requirements of the hearing aid user with efficient computations on an open-platform digital signal processor (DSP). The new amplification strategy is not modeled on prior analog strategies like compression and linear amplification, but uses statistical analysis of the signal to optimize the output dynamic range in each frequency band independently. Using the open-platform DSP processor also provided the opportunity for blind trial comparisons of the different processing schemes in BTE and ITE devices of a high commercial standard. The speech perception scores and questionnaire results show that it is possible to provide improved audibility for sound in many narrow frequency bands while simultaneously improving comfort, speech intelligibility in noise, and sound quality.

On the security of two remote user authentication schemes for telecare medical information systems.

PubMed

Kim, Kee-Won; Lee, Jae-Dong

2014-05-01

The telecare medical information systems (TMISs) support convenient and rapid health-care services. A secure and efficient authentication scheme for TMIS provides safeguarding patients' electronic patient records (EPRs) and helps health care workers and medical personnel to rapidly making correct clinical decisions. Recently, Kumari et al. proposed a password based user authentication scheme using smart cards for TMIS, and claimed that the proposed scheme could resist various malicious attacks. However, we point out that their scheme is still vulnerable to lost smart card and cannot provide forward secrecy. Subsequently, Das and Goswami proposed a secure and efficient uniqueness-and-anonymity-preserving remote user authentication scheme for connected health care. They simulated their scheme for the formal security verification using the widely-accepted automated validation of Internet security protocols and applications (AVISPA) tool to ensure that their scheme is secure against passive and active attacks. However, we show that their scheme is still vulnerable to smart card loss attacks and cannot provide forward secrecy property. The proposed cryptanalysis discourages any use of the two schemes under investigation in practice and reveals some subtleties and challenges in designing this type of schemes.

A privacy preserving secure and efficient authentication scheme for telecare medical information systems.

PubMed

Mishra, Raghavendra; Barnwal, Amit Kumar

2015-05-01

The Telecare medical information system (TMIS) presents effective healthcare delivery services by employing information and communication technologies. The emerging privacy and security are always a matter of great concern in TMIS. Recently, Chen at al. presented a password based authentication schemes to address the privacy and security. Later on, it is proved insecure against various active and passive attacks. To erase the drawbacks of Chen et al.'s anonymous authentication scheme, several password based authentication schemes have been proposed using public key cryptosystem. However, most of them do not present pre-smart card authentication which leads to inefficient login and password change phases. To present an authentication scheme with pre-smart card authentication, we present an improved anonymous smart card based authentication scheme for TMIS. The proposed scheme protects user anonymity and satisfies all the desirable security attributes. Moreover, the proposed scheme presents efficient login and password change phases where incorrect input can be quickly detected and a user can freely change his password without server assistance. Moreover, we demonstrate the validity of the proposed scheme by utilizing the widely-accepted BAN (Burrows, Abadi, and Needham) logic. The proposed scheme is also comparable in terms of computational overheads with relevant schemes.

Optimization of storage tank locations in an urban stormwater drainage system using a two-stage approach.

PubMed

Wang, Mingming; Sun, Yuanxiang; Sweetapple, Chris

2017-12-15

Storage is important for flood mitigation and non-point source pollution control. However, to seek a cost-effective design scheme for storage tanks is very complex. This paper presents a two-stage optimization framework to find an optimal scheme for storage tanks using storm water management model (SWMM). The objectives are to minimize flooding, total suspended solids (TSS) load and storage cost. The framework includes two modules: (i) the analytical module, which evaluates and ranks the flooding nodes with the analytic hierarchy process (AHP) using two indicators (flood depth and flood duration), and then obtains the preliminary scheme by calculating two efficiency indicators (flood reduction efficiency and TSS reduction efficiency); (ii) the iteration module, which obtains an optimal scheme using a generalized pattern search (GPS) method based on the preliminary scheme generated by the analytical module. The proposed approach was applied to a catchment in CZ city, China, to test its capability in choosing design alternatives. Different rainfall scenarios are considered to test its robustness. The results demonstrate that the optimal framework is feasible, and the optimization is fast based on the preliminary scheme. The optimized scheme is better than the preliminary scheme for reducing runoff and pollutant loads under a given storage cost. The multi-objective optimization framework presented in this paper may be useful in finding the best scheme of storage tanks or low impact development (LID) controls. Copyright © 2017 Elsevier Ltd. All rights reserved.

Sequential Quantum Secret Sharing Using a Single Qudit

NASA Astrophysics Data System (ADS)

Bai, Chen-Ming; Li, Zhi-Hui; Li, Yong-Ming

2018-05-01

In this paper we propose a novel and efficient quantum secret sharing protocol using d-level single particle, which it can realize a general access structure via the thought of concatenation. In addition, Our scheme includes all advantages of Tavakoli’s scheme [Phys. Rev. A 92 (2015) 030302(R)]. In contrast to Tavakoli’s scheme, the efficiency of our scheme is 1 for the same situation, and the access structure is more general and has advantages in practical significance. Furthermore, we also analyze the security of our scheme in the primary quantum attacks. Sponsored by the National Natural Science Foundation of China under Grant Nos. 61373150 and 61602291, and Industrial Research and Development Project of Science and Technology of Shaanxi Province under Grant No. 2013k0611

Efficient and faithful remote preparation of arbitrary three- and four-particle -class entangled states

NASA Astrophysics Data System (ADS)

Wang, Dong; Hu, You-Di; Wang, Zhe-Qiang; Ye, Liu

2015-06-01

We develop two efficient measurement-based schemes for remotely preparing arbitrary three- and four-particle W-class entangled states by utilizing genuine tripartite Greenberg-Horn-Zeilinger-type states as quantum channels, respectively. Through appropriate local operations and classical communication, the desired states can be faithfully retrieved at the receiver's place with certain probability. Compared with the previously existing schemes, the success probability in current schemes is greatly increased. Moreover, the required classical communication cost is calculated as well. Further, several attractive discussions on the properties of the presented schemes, including the success probability and reducibility, are made. Remarkably, the proposed schemes can be faithfully achieved with unity total success probability when the employed channels are reduced into maximally entangled ones.

A scheme of hidden-structure attribute-based encryption with multiple authorities

NASA Astrophysics Data System (ADS)

Ling, J.; Weng, A. X.

2018-05-01

In the most of the CP-ABE schemes with hidden access structure, both all the user attributes and the key generation are managed by only one authority. The key generation efficiency will decrease as the number of user increases, and the data will encounter security issues as the only authority is attacked. We proposed a scheme of hidden-structure attribute-based encryption with multiple authorities, which introduces multiple semi-trusted attribute authorities, avoiding the threat even though one or more authorities are attacked. We also realized user revocation by managing a revocation list. Based on DBDH assumption, we proved that our scheme is of IND-CMA security. The analysis shows that our scheme improves the key generation efficiency.

Probabilistic Amplitude Shaping With Hard Decision Decoding and Staircase Codes

NASA Astrophysics Data System (ADS)

Sheikh, Alireza; Amat, Alexandre Graell i.; Liva, Gianluigi; Steiner, Fabian

2018-05-01

We consider probabilistic amplitude shaping (PAS) as a means of increasing the spectral efficiency of fiber-optic communication systems. In contrast to previous works in the literature, we consider probabilistic shaping with hard decision decoding (HDD). In particular, we apply the PAS recently introduced by B\\"ocherer \\emph{et al.} to a coded modulation (CM) scheme with bit-wise HDD that uses a staircase code as the forward error correction code. We show that the CM scheme with PAS and staircase codes yields significant gains in spectral efficiency with respect to the baseline scheme using a staircase code and a standard constellation with uniformly distributed signal points. Using a single staircase code, the proposed scheme achieves performance within $0.57$--$1.44$ dB of the corresponding achievable information rate for a wide range of spectral efficiencies.

An Energy-Aware Hybrid ARQ Scheme with Multi-ACKs for Data Sensing Wireless Sensor Networks.

PubMed

Zhang, Jinhuan; Long, Jun

2017-06-12

Wireless sensor networks (WSNs) are one of the important supporting technologies of edge computing. In WSNs, reliable communications are essential for most applications due to the unreliability of wireless links. In addition, network lifetime is also an important performance metric and needs to be considered in many WSN studies. In the paper, an energy-aware hybrid Automatic Repeat-reQuest protocol (ARQ) scheme is proposed to ensure energy efficiency under the guarantee of network transmission reliability. In the scheme, the source node sends data packets continuously with the correct window size and it does not need to wait for the acknowledgement (ACK) confirmation for each data packet. When the destination receives K data packets, it will return multiple copies of one ACK for confirmation to avoid ACK packet loss. The energy consumption of each node in flat circle network applying the proposed scheme is statistical analyzed and the cases under which it is more energy efficiency than the original scheme is discussed. Moreover, how to select parameters of the scheme is addressed to extend the network lifetime under the constraint of the network reliability. In addition, the energy efficiency of the proposed schemes is evaluated. Simulation results are presented to demonstrate that a node energy consumption reduction could be gained and the network lifetime is prolonged.

Frequency domain modeling and dynamic characteristics evaluation of existing wind turbine systems

NASA Astrophysics Data System (ADS)

Chiang, Chih-Hung; Yu, Chih-Peng

2016-04-01

It is quite well accepted that frequency domain procedures are suitable for the design and dynamic analysis of wind turbine structures, especially for floating offshore wind turbines, since random wind loads and wave induced motions are most likely simulated in the frequency domain. This paper presents specific applications of an effective frequency domain scheme to the linear analysis of wind turbine structures in which a 1-D spectral element was developed based on the axially-loaded member. The solution schemes are summarized for the spectral analyses of the tower, the blades, and the combined system with selected frequency-dependent coupling effect from foundation-structure interactions. Numerical examples demonstrate that the modal frequencies obtained using spectral-element models are in good agreement with those found in the literature. A 5-element mono-pile model results in less than 0.3% deviation from an existing 160-element model. It is preliminarily concluded that the proposed scheme is relatively efficient in performing quick verification for test data obtained from the on-site vibration measurement using the microwave interferometer.

A Nanotechnology-Ready Computing Scheme based on a Weakly Coupled Oscillator Network

NASA Astrophysics Data System (ADS)

Vodenicarevic, Damir; Locatelli, Nicolas; Abreu Araujo, Flavio; Grollier, Julie; Querlioz, Damien

2017-03-01

With conventional transistor technologies reaching their limits, alternative computing schemes based on novel technologies are currently gaining considerable interest. Notably, promising computing approaches have proposed to leverage the complex dynamics emerging in networks of coupled oscillators based on nanotechnologies. The physical implementation of such architectures remains a true challenge, however, as most proposed ideas are not robust to nanotechnology devices’ non-idealities. In this work, we propose and investigate the implementation of an oscillator-based architecture, which can be used to carry out pattern recognition tasks, and which is tailored to the specificities of nanotechnologies. This scheme relies on a weak coupling between oscillators, and does not require a fine tuning of the coupling values. After evaluating its reliability under the severe constraints associated to nanotechnologies, we explore the scalability of such an architecture, suggesting its potential to realize pattern recognition tasks using limited resources. We show that it is robust to issues like noise, variability and oscillator non-linearity. Defining network optimization design rules, we show that nano-oscillator networks could be used for efficient cognitive processing.

Effects of urban debris material on the extraction chromatographic separation of strontium: Part II: cement and concrete

DOE PAGES

McLain, Derek R.; Liu, Christine; Sudowe, Ralf

2017-11-02

The majority of radiochemical separation schemes available have been developed for environmental samples that are not necessarily representative of those found in an urban environment. However, it is much more likely that an incident involving a radiation dispersal device (RDD) would occur in an urban or metropolitan area. It is unclear if the currently available separation schemes would be effective in such an event. It is therefore important to determine if the current schemes would be adequate, or to find efficient and accurate ways to separate radiological material from urban debris. One important radiological material that could be used inmore » an RDD is 90Sr. Part I of this work investigated the effects steel had on strontium separations, while this work investigates cement and concrete. This research demonstrates that the individual elements present in a cement and concrete sample matrix can give rise to significant interferences with extraction chromatographic separations. In conclusion, solutions of the constituents mixed in representative ratios; however, show fewer problems« less

Effects of urban debris material on the extraction chromatographic separation of strontium: Part II: cement and concrete

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

McLain, Derek R.; Liu, Christine; Sudowe, Ralf

The majority of radiochemical separation schemes available have been developed for environmental samples that are not necessarily representative of those found in an urban environment. However, it is much more likely that an incident involving a radiation dispersal device (RDD) would occur in an urban or metropolitan area. It is unclear if the currently available separation schemes would be effective in such an event. It is therefore important to determine if the current schemes would be adequate, or to find efficient and accurate ways to separate radiological material from urban debris. One important radiological material that could be used inmore » an RDD is 90Sr. Part I of this work investigated the effects steel had on strontium separations, while this work investigates cement and concrete. This research demonstrates that the individual elements present in a cement and concrete sample matrix can give rise to significant interferences with extraction chromatographic separations. In conclusion, solutions of the constituents mixed in representative ratios; however, show fewer problems« less

A Nanotechnology-Ready Computing Scheme based on a Weakly Coupled Oscillator Network.

PubMed

Vodenicarevic, Damir; Locatelli, Nicolas; Abreu Araujo, Flavio; Grollier, Julie; Querlioz, Damien

2017-03-21

With conventional transistor technologies reaching their limits, alternative computing schemes based on novel technologies are currently gaining considerable interest. Notably, promising computing approaches have proposed to leverage the complex dynamics emerging in networks of coupled oscillators based on nanotechnologies. The physical implementation of such architectures remains a true challenge, however, as most proposed ideas are not robust to nanotechnology devices' non-idealities. In this work, we propose and investigate the implementation of an oscillator-based architecture, which can be used to carry out pattern recognition tasks, and which is tailored to the specificities of nanotechnologies. This scheme relies on a weak coupling between oscillators, and does not require a fine tuning of the coupling values. After evaluating its reliability under the severe constraints associated to nanotechnologies, we explore the scalability of such an architecture, suggesting its potential to realize pattern recognition tasks using limited resources. We show that it is robust to issues like noise, variability and oscillator non-linearity. Defining network optimization design rules, we show that nano-oscillator networks could be used for efficient cognitive processing.

A Nanotechnology-Ready Computing Scheme based on a Weakly Coupled Oscillator Network

PubMed Central

Vodenicarevic, Damir; Locatelli, Nicolas; Abreu Araujo, Flavio; Grollier, Julie; Querlioz, Damien

2017-01-01

With conventional transistor technologies reaching their limits, alternative computing schemes based on novel technologies are currently gaining considerable interest. Notably, promising computing approaches have proposed to leverage the complex dynamics emerging in networks of coupled oscillators based on nanotechnologies. The physical implementation of such architectures remains a true challenge, however, as most proposed ideas are not robust to nanotechnology devices’ non-idealities. In this work, we propose and investigate the implementation of an oscillator-based architecture, which can be used to carry out pattern recognition tasks, and which is tailored to the specificities of nanotechnologies. This scheme relies on a weak coupling between oscillators, and does not require a fine tuning of the coupling values. After evaluating its reliability under the severe constraints associated to nanotechnologies, we explore the scalability of such an architecture, suggesting its potential to realize pattern recognition tasks using limited resources. We show that it is robust to issues like noise, variability and oscillator non-linearity. Defining network optimization design rules, we show that nano-oscillator networks could be used for efficient cognitive processing. PMID:28322262

An Efficient Variable Length Coding Scheme for an IID Source

NASA Technical Reports Server (NTRS)

Cheung, K. -M.

1995-01-01

A scheme is examined for using two alternating Huffman codes to encode a discrete independent and identically distributed source with a dominant symbol. This combined strategy, or alternating runlength Huffman (ARH) coding, was found to be more efficient than ordinary coding in certain circumstances.

Remote creation of hybrid entanglement between particle-like and wave-like optical qubits

NASA Astrophysics Data System (ADS)

Morin, Olivier; Huang, Kun; Liu, Jianli; Le Jeannic, Hanna; Fabre, Claude; Laurat, Julien

2014-07-01

The wave-particle duality of light has led to two different encodings for optical quantum information processing. Several approaches have emerged based either on particle-like discrete-variable states (that is, finite-dimensional quantum systems) or on wave-like continuous-variable states (that is, infinite-dimensional systems). Here, we demonstrate the generation of entanglement between optical qubits of these different types, located at distant places and connected by a lossy channel. Such hybrid entanglement, which is a key resource for a variety of recently proposed schemes, including quantum cryptography and computing, enables information to be converted from one Hilbert space to the other via teleportation and therefore the connection of remote quantum processors based upon different encodings. Beyond its fundamental significance for the exploration of entanglement and its possible instantiations, our optical circuit holds promise for implementations of heterogeneous network, where discrete- and continuous-variable operations and techniques can be efficiently combined.

A multigrid LU-SSOR scheme for approximate Newton iteration applied to the Euler equations

NASA Technical Reports Server (NTRS)

Yoon, Seokkwan; Jameson, Antony

1986-01-01

A new efficient relaxation scheme in conjunction with a multigrid method is developed for the Euler equations. The LU SSOR scheme is based on a central difference scheme and does not need flux splitting for Newton iteration. Application to transonic flow shows that the new method surpasses the performance of the LU implicit scheme.

Improving Biometric-Based Authentication Schemes with Smart Card Revocation/Reissue for Wireless Sensor Networks.

PubMed

Moon, Jongho; Lee, Donghoon; Lee, Youngsook; Won, Dongho

2017-04-25

User authentication in wireless sensor networks is more difficult than in traditional networks owing to sensor network characteristics such as unreliable communication, limited resources, and unattended operation. For these reasons, various authentication schemes have been proposed to provide secure and efficient communication. In 2016, Park et al. proposed a secure biometric-based authentication scheme with smart card revocation/reissue for wireless sensor networks. However, we found that their scheme was still insecure against impersonation attack, and had a problem in the smart card revocation/reissue phase. In this paper, we show how an adversary can impersonate a legitimate user or sensor node, illegal smart card revocation/reissue and prove that Park et al.'s scheme fails to provide revocation/reissue. In addition, we propose an enhanced scheme that provides efficiency, as well as anonymity and security. Finally, we provide security and performance analysis between previous schemes and the proposed scheme, and provide formal analysis based on the random oracle model. The results prove that the proposed scheme can solve the weaknesses of impersonation attack and other security flaws in the security analysis section. Furthermore, performance analysis shows that the computational cost is lower than the previous scheme.

Improving Biometric-Based Authentication Schemes with Smart Card Revocation/Reissue for Wireless Sensor Networks

PubMed Central

Moon, Jongho; Lee, Donghoon; Lee, Youngsook; Won, Dongho

2017-01-01

User authentication in wireless sensor networks is more difficult than in traditional networks owing to sensor network characteristics such as unreliable communication, limited resources, and unattended operation. For these reasons, various authentication schemes have been proposed to provide secure and efficient communication. In 2016, Park et al. proposed a secure biometric-based authentication scheme with smart card revocation/reissue for wireless sensor networks. However, we found that their scheme was still insecure against impersonation attack, and had a problem in the smart card revocation/reissue phase. In this paper, we show how an adversary can impersonate a legitimate user or sensor node, illegal smart card revocation/reissue and prove that Park et al.’s scheme fails to provide revocation/reissue. In addition, we propose an enhanced scheme that provides efficiency, as well as anonymity and security. Finally, we provide security and performance analysis between previous schemes and the proposed scheme, and provide formal analysis based on the random oracle model. The results prove that the proposed scheme can solve the weaknesses of impersonation attack and other security flaws in the security analysis section. Furthermore, performance analysis shows that the computational cost is lower than the previous scheme. PMID:28441331

Security enhancement of a biometric based authentication scheme for telecare medicine information systems with nonce.

PubMed

Mishra, Dheerendra; Mukhopadhyay, Sourav; Kumari, Saru; Khan, Muhammad Khurram; Chaturvedi, Ankita

2014-05-01

Telecare medicine information systems (TMIS) present the platform to deliver clinical service door to door. The technological advances in mobile computing are enhancing the quality of healthcare and a user can access these services using its mobile device. However, user and Telecare system communicate via public channels in these online services which increase the security risk. Therefore, it is required to ensure that only authorized user is accessing the system and user is interacting with the correct system. The mutual authentication provides the way to achieve this. Although existing schemes are either vulnerable to attacks or they have higher computational cost while an scalable authentication scheme for mobile devices should be secure and efficient. Recently, Awasthi and Srivastava presented a biometric based authentication scheme for TMIS with nonce. Their scheme only requires the computation of the hash and XOR functions.pagebreak Thus, this scheme fits for TMIS. However, we observe that Awasthi and Srivastava's scheme does not achieve efficient password change phase. Moreover, their scheme does not resist off-line password guessing attack. Further, we propose an improvement of Awasthi and Srivastava's scheme with the aim to remove the drawbacks of their scheme.

A spectral radius scaling semi-implicit iterative time stepping method for reactive flow simulations with detailed chemistry

NASA Astrophysics Data System (ADS)

Xie, Qing; Xiao, Zhixiang; Ren, Zhuyin

2018-09-01

A spectral radius scaling semi-implicit time stepping scheme has been developed for simulating unsteady compressible reactive flows with detailed chemistry, in which the spectral radius in the LUSGS scheme has been augmented to account for viscous/diffusive and reactive terms and a scalar matrix is proposed to approximate the chemical Jacobian using the minimum species destruction timescale. The performance of the semi-implicit scheme, together with a third-order explicit Runge-Kutta scheme and a Strang splitting scheme, have been investigated in auto-ignition and laminar premixed and nonpremixed flames of three representative fuels, e.g., hydrogen, methane, and n-heptane. Results show that the minimum species destruction time scale can well represent the smallest chemical time scale in reactive flows and the proposed scheme can significantly increase the allowable time steps in simulations. The scheme is stable when the time step is as large as 10 μs, which is about three to five orders of magnitude larger than the smallest time scales in various tests considered. For the test flames considered, the semi-implicit scheme achieves second order of accuracy in time. Moreover, the errors in quantities of interest are smaller than those from the Strang splitting scheme indicating the accuracy gain when the reaction and transport terms are solved coupled. Results also show that the relative efficiency of different schemes depends on fuel mechanisms and test flames. When the minimum time scale in reactive flows is governed by transport processes instead of chemical reactions, the proposed semi-implicit scheme is more efficient than the splitting scheme. Otherwise, the relative efficiency depends on the cost in sub-iterations for convergence within each time step and in the integration for chemistry substep. Then, the capability of the compressible reacting flow solver and the proposed semi-implicit scheme is demonstrated for capturing the hydrogen detonation waves. Finally, the performance of the proposed method is demonstrated in a two-dimensional hydrogen/air diffusion flame.

γ5 in the four-dimensional helicity scheme

NASA Astrophysics Data System (ADS)

Gnendiger, C.; Signer, A.

2018-05-01

We investigate the regularization-scheme dependent treatment of γ5 in the framework of dimensional regularization, mainly focusing on the four-dimensional helicity scheme (fdh). Evaluating distinctive examples, we find that for one-loop calculations, the recently proposed four-dimensional formulation (fdf) of the fdh scheme constitutes a viable and efficient alternative compared to more traditional approaches. In addition, we extend the considerations to the two-loop level and compute the pseudoscalar form factors of quarks and gluons in fdh. We provide the necessary operator renormalization and discuss at a practical level how the complexity of intermediate calculational steps can be reduced in an efficient way.

Proof of cipher text ownership based on convergence encryption

NASA Astrophysics Data System (ADS)

Zhong, Weiwei; Liu, Zhusong

2017-08-01

Cloud storage systems save disk space and bandwidth through deduplication technology, but with the use of this technology has been targeted security attacks: the attacker can get the original file just use hash value to deceive the server to obtain the file ownership. In order to solve the above security problems and the different security requirements of cloud storage system files, an efficient information theory security proof of ownership scheme is proposed. This scheme protects the data through the convergence encryption method, and uses the improved block-level proof of ownership scheme, and can carry out block-level client deduplication to achieve efficient and secure cloud storage deduplication scheme.

An enhanced password authentication scheme for session initiation protocol with perfect forward secrecy

PubMed Central

2018-01-01

The Session Initiation Protocol (SIP) is an extensive and esteemed communication protocol employed to regulate signaling as well as for controlling multimedia communication sessions. Recently, Kumari et al. proposed an improved smart card based authentication scheme for SIP based on Farash’s scheme. Farash claimed that his protocol is resistant against various known attacks. But, we observe some accountable flaws in Farash’s protocol. We point out that Farash’s protocol is prone to key-compromise impersonation attack and is unable to provide pre-verification in the smart card, efficient password change and perfect forward secrecy. To overcome these limitations, in this paper we present an enhanced authentication mechanism based on Kumari et al.’s scheme. We prove that the proposed protocol not only overcomes the issues in Farash’s scheme, but it can also resist against all known attacks. We also provide the security analysis of the proposed scheme with the help of widespread AVISPA (Automated Validation of Internet Security Protocols and Applications) software. At last, comparing with the earlier proposals in terms of security and efficiency, we conclude that the proposed protocol is efficient and more secure. PMID:29547619

Enhanced photo-Fenton-like process over Z-scheme CoFe2O4/g-C3N4 Heterostructures under natural indoor light.

PubMed

Yao, Yunjin; Wu, Guodong; Lu, Fang; Wang, Shaobin; Hu, Yi; Zhang, Jie; Huang, Wanzheng; Wei, Fengyu

2016-11-01

Low-cost catalysts with high activity and stability toward producing strongly oxidative species are extremely desirable, but their development still remains a big challenge. Here, we report a novel strategy for the synthesis of a magnetic CoFe 2 O 4 /C 3 N 4 hybrid via a simple self-assembly method. The CoFe 2 O 4 /C 3 N 4 was utilized as a photo-Fenton-like catalyst for degradation of organic dyes in the presence of H 2 O 2 under natural indoor light irradiation, a green and energy-saving approach for environmental cleaning. It was found the CoFe 2 O 4 /C 3 N 4 hybrid with a CoFe 2 O 4 : g-C 3 N 4 mass ratio of 2:1 can completely degrade Rhodamine B nearly 100 % within 210 min under room-light irradiation. The effects of the amount of H 2 O 2 (0.01-0.5 M), initial dye concentration (5-20 mg/L), solution pH (3.08-10.09), fulvic acid concentration (5-50 mg/L), different dyes and catalyst stability on the organic dye degradation were investigated. The introduction of CoFe 2 O 4 on g-C 3 N 4 produced an enhanced separation efficiency of photogenerated electron - hole pairs by a Z-scheme mechanism between the interfaces of g-C 3 N 4 and CoFe 2 O 4 , leading to an excellent activity as compared with either g-C 3 N 4 or CoFe 2 O 4 and their mixture. This study demonstrates an efficient way to construct the low-cost magnetic CoFe 2 O 4 /C 3 N 4 heterojunction as a typical Z-scheme system in environmental remediation.

Renormalization scheme and gauge (in)dependence of the generalized Crewther relation: what are the real grounds of the β-factorization property?

NASA Astrophysics Data System (ADS)

Garkusha, A. V.; Kataev, A. L.; Molokoedov, V. S.

2018-02-01

The problem of scheme and gauge dependence of the factorization property of the renormalization group β-function in the SU( N c ) QCD generalized Crewther relation (GCR), which connects the flavor non-singlet contributions to the Adler and Bjorken polarized sum rule functions, is investigated at the O({a}_s^4) level of perturbation theory. It is known that in the gauge-invariant renormalization \\overline{MS} -scheme this property holds in the QCD GCR at least at this order. To study whether this factorization property is true in all gauge-invariant schemes, we consider the MS-like schemes in QCD and the QED-limit of the GCR in the \\overline{MS} -scheme and in two other gauge-independent subtraction schemes, namely in the momentum MOM and the on-shell OS schemes. In these schemes we confirm the existence of the β-function factorization in the QCD and QED variants of the GCR. The problem of the possible β-factorization in the gauge-dependent renormalization schemes in QCD is studied. To investigate this problem we consider the gauge non-invariant mMOM and MOMgggg-schemes. We demonstrate that in the mMOM scheme at the O({a}_s^3) level the β-factorization is valid for three values of the gauge parameter ξ only, namely for ξ = -3 , -1 and ξ = 0. In the O({a}_s^4) order of PT it remains valid only for case of the Landau gauge ξ = 0. The consideration of these two gauge-dependent schemes for the QCD GCR allows us to conclude that the factorization of RG β-function will always be implemented in any MOM-like renormalization schemes with linear covariant gauge at ξ = 0 and ξ = -3 at the O({a}_s^3) approximation. It is demonstrated that if factorization property for the MS-like schemes is true in all orders of PT, as theoretically indicated in the several works on the subject, then the factorization will also occur in the arbitrary MOM-like scheme in the Landau gauge in all orders of perturbation theory as well.

Efficient demodulation scheme for rolling-shutter-patterning of CMOS image sensor based visible light communications.

PubMed

Chen, Chia-Wei; Chow, Chi-Wai; Liu, Yang; Yeh, Chien-Hung

2017-10-02

Recently even the low-end mobile-phones are equipped with a high-resolution complementary-metal-oxide-semiconductor (CMOS) image sensor. This motivates using a CMOS image sensor for visible light communication (VLC). Here we propose and demonstrate an efficient demodulation scheme to synchronize and demodulate the rolling shutter pattern in image sensor based VLC. The implementation algorithm is discussed. The bit-error-rate (BER) performance and processing latency are evaluated and compared with other thresholding schemes.

An improved lambda-scheme for one-dimensional flows

NASA Technical Reports Server (NTRS)

Moretti, G.; Dipiano, M. T.

1983-01-01

A code for the calculation of one-dimensional flows is presented, which combines a simple and efficient version of the lambda-scheme with tracking of discontinuities. The latter is needed to identify points where minor departures from the basic integration scheme are applied to prevent infiltration of numerical errors. Such a tracking is obtained via a systematic application of Boolean algebra. It is, therefore, very efficient. Fifteen examples are presented and discussed in detail. The results are exceptionally good. All discontinuites are captured within one mesh interval.

Three-dimensional self-adaptive grid method for complex flows

NASA Technical Reports Server (NTRS)

Djomehri, M. Jahed; Deiwert, George S.

1988-01-01

A self-adaptive grid procedure for efficient computation of three-dimensional complex flow fields is described. The method is based on variational principles to minimize the energy of a spring system analogy which redistributes the grid points. Grid control parameters are determined by specifying maximum and minimum grid spacing. Multidirectional adaptation is achieved by splitting the procedure into a sequence of successive applications of a unidirectional adaptation. One-sided, two-directional constraints for orthogonality and smoothness are used to enhance the efficiency of the method. Feasibility of the scheme is demonstrated by application to a multinozzle, afterbody, plume flow field. Application of the algorithm for initial grid generation is illustrated by constructing a three-dimensional grid about a bump-like geometry.

System and method for networking electrochemical devices

DOEpatents

Williams, Mark C.; Wimer, John G.; Archer, David H.

1995-01-01

An improved electrochemically active system and method including a plurality of electrochemical devices, such as fuel cells and fluid separation devices, in which the anode and cathode process-fluid flow chambers are connected in fluid-flow arrangements so that the operating parameters of each of said plurality of electrochemical devices which are dependent upon process-fluid parameters may be individually controlled to provide improved operating efficiency. The improvements in operation include improved power efficiency and improved fuel utilization in fuel cell power generating systems and reduced power consumption in fluid separation devices and the like through interstage process fluid parameter control for series networked electrochemical devices. The improved networking method includes recycling of various process flows to enhance the overall control scheme.

INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY: Efficient One-Step Generation of Cluster State with Charge Qubits in Circuit QED

NASA Astrophysics Data System (ADS)

Wang, Yi-Min; Li, Cheng-Zu

2010-01-01

We propose theoretical schemes to generate highly entangled cluster state with superconducting qubits in a circuit QED architecture. Charge qubits are located inside a superconducting transmission line, which serves as a quantum data bus. We show that large clusters state can be efficiently generated in just one step with the long-range Ising-like unitary operators. The quantum operations which are generally realized by two coupling mechanisms: either voltage coupling or current coupling, depend only on global geometric features and are insensitive not only to the thermal state of the transmission line but also to certain random operation errors. Thus high-fidelity one-way quantum computation can be achieved.

A New Privacy-Preserving Handover Authentication Scheme for Wireless Networks

PubMed Central

Wang, Changji; Yuan, Yuan; Wu, Jiayuan

2017-01-01

Handover authentication is a critical issue in wireless networks, which is being used to ensure mobile nodes wander over multiple access points securely and seamlessly. A variety of handover authentication schemes for wireless networks have been proposed in the literature. Unfortunately, existing handover authentication schemes are vulnerable to a few security attacks, or incur high communication and computation costs. Recently, He et al. proposed a handover authentication scheme PairHand and claimed it can resist various attacks without rigorous security proofs. In this paper, we show that PairHand does not meet forward secrecy and strong anonymity. More seriously, it is vulnerable to key compromise attack, where an adversary can recover the private key of any mobile node. Then, we propose a new efficient and provably secure handover authentication scheme for wireless networks based on elliptic curve cryptography. Compared with existing schemes, our proposed scheme can resist key compromise attack, and achieves forward secrecy and strong anonymity. Moreover, it is more efficient in terms of computation and communication. PMID:28632171

A New Privacy-Preserving Handover Authentication Scheme for Wireless Networks.

PubMed

Wang, Changji; Yuan, Yuan; Wu, Jiayuan

2017-06-20

Handover authentication is a critical issue in wireless networks, which is being used to ensure mobile nodes wander over multiple access points securely and seamlessly. A variety of handover authentication schemes for wireless networks have been proposed in the literature. Unfortunately, existing handover authentication schemes are vulnerable to a few security attacks, or incur high communication and computation costs. Recently, He et al. proposed a handover authentication scheme PairHand and claimed it can resist various attacks without rigorous security proofs. In this paper, we show that PairHand does not meet forward secrecy and strong anonymity. More seriously, it is vulnerable to key compromise attack, where an adversary can recover the private key of any mobile node. Then, we propose a new efficient and provably secure handover authentication scheme for wireless networks based on elliptic curve cryptography. Compared with existing schemes, our proposed scheme can resist key compromise attack, and achieves forward secrecy and strong anonymity. Moreover, it is more efficient in terms of computation and communication.

A Regev-Type Fully Homomorphic Encryption Scheme Using Modulus Switching

PubMed Central

Chen, Zhigang; Wang, Jian; Song, Xinxia

2014-01-01

A critical challenge in a fully homomorphic encryption (FHE) scheme is to manage noise. Modulus switching technique is currently the most efficient noise management technique. When using the modulus switching technique to design and implement a FHE scheme, how to choose concrete parameters is an important step, but to our best knowledge, this step has drawn very little attention to the existing FHE researches in the literature. The contributions of this paper are twofold. On one hand, we propose a function of the lower bound of dimension value in the switching techniques depending on the LWE specific security levels. On the other hand, as a case study, we modify the Brakerski FHE scheme (in Crypto 2012) by using the modulus switching technique. We recommend concrete parameter values of our proposed scheme and provide security analysis. Our result shows that the modified FHE scheme is more efficient than the original Brakerski scheme in the same security level. PMID:25093212

Strategies for implementing genomic selection for feed efficiency in dairy cattle breeding schemes.

PubMed

Wallén, S E; Lillehammer, M; Meuwissen, T H E

2017-08-01

Alternative genomic selection and traditional BLUP breeding schemes were compared for the genetic improvement of feed efficiency in simulated Norwegian Red dairy cattle populations. The change in genetic gain over time and achievable selection accuracy were studied for milk yield and residual feed intake, as a measure of feed efficiency. When including feed efficiency in genomic BLUP schemes, it was possible to achieve high selection accuracies for genomic selection, and all genomic BLUP schemes gave better genetic gain for feed efficiency than BLUP using a pedigree relationship matrix. However, introducing a second trait in the breeding goal caused a reduction in the genetic gain for milk yield. When using contracted test herds with genotyped and feed efficiency recorded cows as a reference population, adding an additional 4,000 new heifers per year to the reference population gave accuracies that were comparable to a male reference population that used progeny testing with 250 daughters per sire. When the test herd consisted of 500 or 1,000 cows, lower genetic gain was found than using progeny test records to update the reference population. It was concluded that to improve difficult to record traits, the use of contracted test herds that had additional recording (e.g., measurements required to calculate feed efficiency) is a viable option, possibly through international collaborations. Copyright © 2017 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

An energy-efficient and compact clustering scheme with temporary support nodes for cognitive radio sensor networks.

PubMed

Salim, Shelly; Moh, Sangman; Choi, Dongmin; Chung, Ilyong

2014-08-11

A cognitive radio sensor network (CRSN) is a wireless sensor network whose sensor nodes are equipped with cognitive radio capability. Clustering is one of the most challenging issues in CRSNs, as all sensor nodes, including the cluster head, have to use the same frequency band in order to form a cluster. However, due to the nature of heterogeneous channels in cognitive radio, it is difficult for sensor nodes to find a cluster head. This paper proposes a novel energy-efficient and compact clustering scheme named clustering with temporary support nodes (CENTRE). CENTRE efficiently achieves a compact cluster formation by adopting two-phase cluster formation with fixed duration. By introducing a novel concept of temporary support nodes to improve the cluster formation, the proposed scheme enables sensor nodes in a network to find a cluster head efficiently. The performance study shows that not only is the clustering process efficient and compact but it also results in remarkable energy savings that prolong the overall network lifetime. In addition, the proposed scheme decreases both the clustering overhead and the average distance between cluster heads and their members.

An Energy-Efficient and Compact Clustering Scheme with Temporary Support Nodes for Cognitive Radio Sensor Networks

PubMed Central

Salim, Shelly; Moh, Sangman; Choi, Dongmin; Chung, Ilyong

2014-01-01

A cognitive radio sensor network (CRSN) is a wireless sensor network whose sensor nodes are equipped with cognitive radio capability. Clustering is one of the most challenging issues in CRSNs, as all sensor nodes, including the cluster head, have to use the same frequency band in order to form a cluster. However, due to the nature of heterogeneous channels in cognitive radio, it is difficult for sensor nodes to find a cluster head. This paper proposes a novel energy-efficient and compact clustering scheme named clustering with temporary support nodes (CENTRE). CENTRE efficiently achieves a compact cluster formation by adopting two-phase cluster formation with fixed duration. By introducing a novel concept of temporary support nodes to improve the cluster formation, the proposed scheme enables sensor nodes in a network to find a cluster head efficiently. The performance study shows that not only is the clustering process efficient and compact but it also results in remarkable energy savings that prolong the overall network lifetime. In addition, the proposed scheme decreases both the clustering overhead and the average distance between cluster heads and their members. PMID:25116905

An upwind multigrid method for solving viscous flows on unstructured triangular meshes. M.S. Thesis

NASA Technical Reports Server (NTRS)

Bonhaus, Daryl Lawrence

1993-01-01

A multigrid algorithm is combined with an upwind scheme for solving the two dimensional Reynolds averaged Navier-Stokes equations on triangular meshes resulting in an efficient, accurate code for solving complex flows around multiple bodies. The relaxation scheme uses a backward-Euler time difference and relaxes the resulting linear system using a red-black procedure. Roe's flux-splitting scheme is used to discretize convective and pressure terms, while a central difference is used for the diffusive terms. The multigrid scheme is demonstrated for several flows around single and multi-element airfoils, including inviscid, laminar, and turbulent flows. The results show an appreciable speed up of the scheme for inviscid and laminar flows, and dramatic increases in efficiency for turbulent cases, especially those on increasingly refined grids.

Efficient scheme for parametric fitting of data in arbitrary dimensions.

PubMed

Pang, Ning-Ning; Tzeng, Wen-Jer; Kao, Hisen-Ching

2008-07-01

We propose an efficient scheme for parametric fitting expressed in terms of the Legendre polynomials. For continuous systems, our scheme is exact and the derived explicit expression is very helpful for further analytical studies. For discrete systems, our scheme is almost as accurate as the method of singular value decomposition. Through a few numerical examples, we show that our algorithm costs much less CPU time and memory space than the method of singular value decomposition. Thus, our algorithm is very suitable for a large amount of data fitting. In addition, the proposed scheme can also be used to extract the global structure of fluctuating systems. We then derive the exact relation between the correlation function and the detrended variance function of fluctuating systems in arbitrary dimensions and give a general scaling analysis.

A concatenated coding scheme for error control

NASA Technical Reports Server (NTRS)

Kasami, T.; Fujiwara, T.; Lin, S.

1986-01-01

In this paper, a concatenated coding scheme for error control in data communications is presented and analyzed. In this scheme, the inner code is used for both error correction and detection; however, the outer code is used only for error detection. A retransmission is requested if either the inner code decoder fails to make a successful decoding or the outer code decoder detects the presence of errors after the inner code decoding. Probability of undetected error (or decoding error) of the proposed scheme is derived. An efficient method for computing this probability is presented. Throughput efficiency of the proposed error control scheme incorporated with a selective-repeat ARQ retransmission strategy is also analyzed. Three specific examples are presented. One of the examples is proposed for error control in the NASA Telecommand System.

Analysis and performance assessment of a fragment retransmission scheme for energy efficient IEEE 802.11 WLANs.

PubMed

Mafole, Prosper; Aritsugi, Masayoshi

2016-01-01

Backoff-free fragment retransmission (BFFR) scheme enhances the performance of legacy MAC layer fragmentation by eliminating contention overhead. The eliminated overhead is the result of backoff executed before a retransmission attempt is made when fragment transmission failure occurs within a fragment burst. This paper provides a mathematical analysis of BFFR energy efficiency and further assesses, by means of simulations, the energy efficiency, throughput and delay obtained when BFFR is used. The validity of the new scheme is evaluated in different scenarios namely, constant bit rate traffic, realistic bursty internet traffic, node mobility, rigid and elastic flows and their combinations at different traffic loads. We also evaluate and discuss the impact of BFFR on MAC fairness when the number of nodes is varied from 4 to 10. It is shown that BFFR has advantages over legacy MAC fragmentation scheme in all the scenarios.

Efficient Fair Exchange from Identity-Based Signature

NASA Astrophysics Data System (ADS)

Yum, Dae Hyun; Lee, Pil Joong

A fair exchange scheme is a protocol by which two parties Alice and Bob exchange items or services without allowing either party to gain advantages by quitting prematurely or otherwise misbehaving. To this end, modern cryptographic solutions use a semi-trusted arbitrator who involves only in cases where one party attempts to cheat or simply crashes. We call such a fair exchange scheme optimistic. When no registration is required between the signer and the arbitrator, we say that the fair exchange scheme is setup free. To date, the setup-free optimist fair exchange scheme under the standard RSA assumption was only possible from the generic construction of [12], which uses ring signatures. In this paper, we introduce a new setup-free optimistic fair exchange scheme under the standard RSA assumption. Our scheme uses the GQ identity-based signature and is more efficient than [12]. The construction can also be generalized by using various identity-based signature schemes. Our main technique is to allow each user to choose his (or her) own “random” public key in the identitybased signature scheme.

An Enhanced Secure Identity-Based Certificateless Public Key Authentication Scheme for Vehicular Sensor Networks

PubMed Central

Li, Congcong; Zhang, Xi; Wang, Haiping; Li, Dongfeng

2018-01-01

Vehicular sensor networks have been widely applied in intelligent traffic systems in recent years. Because of the specificity of vehicular sensor networks, they require an enhanced, secure and efficient authentication scheme. Existing authentication protocols are vulnerable to some problems, such as a high computational overhead with certificate distribution and revocation, strong reliance on tamper-proof devices, limited scalability when building many secure channels, and an inability to detect hardware tampering attacks. In this paper, an improved authentication scheme using certificateless public key cryptography is proposed to address these problems. A security analysis of our scheme shows that our protocol provides an enhanced secure anonymous authentication, which is resilient against major security threats. Furthermore, the proposed scheme reduces the incidence of node compromise and replication attacks. The scheme also provides a malicious-node detection and warning mechanism, which can quickly identify compromised static nodes and immediately alert the administrative department. With performance evaluations, the scheme can obtain better trade-offs between security and efficiency than the well-known available schemes. PMID:29324719

Rapid evaluation of high-performance systems

NASA Astrophysics Data System (ADS)

Forbes, G. W.; Ruoff, J.

2017-11-01

System assessment for design often involves averages, such as rms wavefront error, that are estimated by ray tracing through a sample of points within the pupil. Novel general-purpose sampling and weighting schemes are presented and it is also shown that optical design can benefit from tailored versions of these schemes. It turns out that the type of Gaussian quadrature that has long been recognized for efficiency in this domain requires about 40-50% more ray tracing to attain comparable accuracy to generic versions of the new schemes. Even greater efficiency gains can be won, however, by tailoring such sampling schemes to the optical context where azimuthal variation in the wavefront is generally weaker than the radial variation. These new schemes are special cases of what is known in the mathematical world as cubature. Our initial results also led to the consideration of simpler sampling configurations that approximate the newfound cubature schemes. We report on the practical application of a selection of such schemes and make observations that aid in the discovery of novel cubature schemes relevant to optical design of systems with circular pupils.

Von Neumann stability analysis of globally divergence-free RKDG schemes for the induction equation using multidimensional Riemann solvers

NASA Astrophysics Data System (ADS)

Balsara, Dinshaw S.; Käppeli, Roger

2017-05-01

In this paper we focus on the numerical solution of the induction equation using Runge-Kutta Discontinuous Galerkin (RKDG)-like schemes that are globally divergence-free. The induction equation plays a role in numerical MHD and other systems like it. It ensures that the magnetic field evolves in a divergence-free fashion; and that same property is shared by the numerical schemes presented here. The algorithms presented here are based on a novel DG-like method as it applies to the magnetic field components in the faces of a mesh. (I.e., this is not a conventional DG algorithm for conservation laws.) The other two novel building blocks of the method include divergence-free reconstruction of the magnetic field and multidimensional Riemann solvers; both of which have been developed in recent years by the first author. Since the method is linear, a von Neumann stability analysis is carried out in two-dimensions to understand its stability properties. The von Neumann stability analysis that we develop in this paper relies on transcribing from a modal to a nodal DG formulation in order to develop discrete evolutionary equations for the nodal values. These are then coupled to a suitable Runge-Kutta timestepping strategy so that one can analyze the stability of the entire scheme which is suitably high order in space and time. We show that our scheme permits CFL numbers that are comparable to those of traditional RKDG schemes. We also analyze the wave propagation characteristics of the method and show that with increasing order of accuracy the wave propagation becomes more isotropic and free of dissipation for a larger range of long wavelength modes. This makes a strong case for investing in higher order methods. We also use the von Neumann stability analysis to show that the divergence-free reconstruction and multidimensional Riemann solvers are essential algorithmic ingredients of a globally divergence-free RKDG-like scheme. Numerical accuracy analyses of the RKDG-like schemes are presented and compared with the accuracy of PNPM schemes. It is found that PNPM retrieve much of the accuracy of the RKDG-like schemes while permitting a larger CFL number.

Spectrum-efficient multipath provisioning with content connectivity for the survivability of elastic optical datacenter networks

NASA Astrophysics Data System (ADS)

Gao, Tao; Li, Xin; Guo, Bingli; Yin, Shan; Li, Wenzhe; Huang, Shanguo

2017-07-01

Multipath provisioning is a survivable and resource efficient solution against increasing link failures caused by natural or man-made disasters in elastic optical datacenter networks (EODNs). Nevertheless, the conventional multipath provisioning scheme is designed only for connecting a specific node pair. Also, it is obvious that the number of node-disjoint paths between any two nodes is restricted to network connectivity, which has a fixed value for a given topology. Recently, the concept of content connectivity in EODNs has been proposed, which guarantees that a user can be served by any datacenter hosting the required content regardless of where it is located. From this new perspective, we propose a survivable multipath provisioning with content connectivity (MPCC) scheme, which is expected to improve the spectrum efficiency and the whole system survivability. We formulate the MPCC scheme with Integer Linear Program (ILP) in static traffic scenario and a heuristic approach is proposed for dynamic traffic scenario. Furthermore, to adapt MPCC to the variation of network state in dynamic traffic scenario, we propose a dynamic content placement (DCP) strategy in the MPCC scheme for detecting the variation of the distribution of user requests and adjusting the content location dynamically. Simulation results indicate that the MPCC scheme can reduce over 20% spectrum consumption than conventional multipath provisioning scheme in static traffic scenario. And in dynamic traffic scenario, the MPCC scheme can reduce over 20% spectrum consumption and over 50% blocking probability than conventional multipath provisioning scheme. Meanwhile, benefiting from the DCP strategy, the MPCC scheme has a good adaption to the variation of the distribution of user requests.

Frozen-Orbital and Downfolding Calculations with Auxiliary-Field Quantum Monte Carlo.

PubMed

Purwanto, Wirawan; Zhang, Shiwei; Krakauer, Henry

2013-11-12

We describe the implementation of the frozen-orbital and downfolding approximations in the auxiliary-field quantum Monte Carlo (AFQMC) method. These approaches can provide significant computational savings, compared to fully correlating all of the electrons. While the many-body wave function is never explicit in AFQMC, its random walkers are Slater determinants, whose orbitals may be expressed in terms of any one-particle orbital basis. It is therefore straightforward to partition the full N-particle Hilbert space into active and inactive parts to implement the frozen-orbital method. In the frozen-core approximation, for example, the core electrons can be eliminated in the correlated part of the calculations, greatly increasing the computational efficiency, especially for heavy atoms. Scalar relativistic effects are easily included using the Douglas-Kroll-Hess theory. Using this method, we obtain a way to effectively eliminate the error due to single-projector, norm-conserving pseudopotentials in AFQMC. We also illustrate a generalization of the frozen-orbital approach that downfolds high-energy basis states to a physically relevant low-energy sector, which allows a systematic approach to produce realistic model Hamiltonians to further increase efficiency for extended systems.

Adaptive time stepping for fluid-structure interaction solvers

DOE PAGES

Mayr, M.; Wall, W. A.; Gee, M. W.

2017-12-22

In this work, a novel adaptive time stepping scheme for fluid-structure interaction (FSI) problems is proposed that allows for controlling the accuracy of the time-discrete solution. Furthermore, it eases practical computations by providing an efficient and very robust time step size selection. This has proven to be very useful, especially when addressing new physical problems, where no educated guess for an appropriate time step size is available. The fluid and the structure field, but also the fluid-structure interface are taken into account for the purpose of a posteriori error estimation, rendering it easy to implement and only adding negligible additionalmore » cost. The adaptive time stepping scheme is incorporated into a monolithic solution framework, but can straightforwardly be applied to partitioned solvers as well. The basic idea can be extended to the coupling of an arbitrary number of physical models. Accuracy and efficiency of the proposed method are studied in a variety of numerical examples ranging from academic benchmark tests to complex biomedical applications like the pulsatile blood flow through an abdominal aortic aneurysm. Finally, the demonstrated accuracy of the time-discrete solution in combination with reduced computational cost make this algorithm very appealing in all kinds of FSI applications.« less

Towards Dynamic Remote Data Auditing in Computational Clouds

PubMed Central

Khurram Khan, Muhammad; Anuar, Nor Badrul

2014-01-01

Cloud computing is a significant shift of computational paradigm where computing as a utility and storing data remotely have a great potential. Enterprise and businesses are now more interested in outsourcing their data to the cloud to lessen the burden of local data storage and maintenance. However, the outsourced data and the computation outcomes are not continuously trustworthy due to the lack of control and physical possession of the data owners. To better streamline this issue, researchers have now focused on designing remote data auditing (RDA) techniques. The majority of these techniques, however, are only applicable for static archive data and are not subject to audit the dynamically updated outsourced data. We propose an effectual RDA technique based on algebraic signature properties for cloud storage system and also present a new data structure capable of efficiently supporting dynamic data operations like append, insert, modify, and delete. Moreover, this data structure empowers our method to be applicable for large-scale data with minimum computation cost. The comparative analysis with the state-of-the-art RDA schemes shows that the proposed scheme is secure and highly efficient in terms of the computation and communication overhead on the auditor and server. PMID:25121114

Towards dynamic remote data auditing in computational clouds.

PubMed

Sookhak, Mehdi; Akhunzada, Adnan; Gani, Abdullah; Khurram Khan, Muhammad; Anuar, Nor Badrul

2014-01-01

Cloud computing is a significant shift of computational paradigm where computing as a utility and storing data remotely have a great potential. Enterprise and businesses are now more interested in outsourcing their data to the cloud to lessen the burden of local data storage and maintenance. However, the outsourced data and the computation outcomes are not continuously trustworthy due to the lack of control and physical possession of the data owners. To better streamline this issue, researchers have now focused on designing remote data auditing (RDA) techniques. The majority of these techniques, however, are only applicable for static archive data and are not subject to audit the dynamically updated outsourced data. We propose an effectual RDA technique based on algebraic signature properties for cloud storage system and also present a new data structure capable of efficiently supporting dynamic data operations like append, insert, modify, and delete. Moreover, this data structure empowers our method to be applicable for large-scale data with minimum computation cost. The comparative analysis with the state-of-the-art RDA schemes shows that the proposed scheme is secure and highly efficient in terms of the computation and communication overhead on the auditor and server.

Adaptive time stepping for fluid-structure interaction solvers

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

Mayr, M.; Wall, W. A.; Gee, M. W.

In this work, a novel adaptive time stepping scheme for fluid-structure interaction (FSI) problems is proposed that allows for controlling the accuracy of the time-discrete solution. Furthermore, it eases practical computations by providing an efficient and very robust time step size selection. This has proven to be very useful, especially when addressing new physical problems, where no educated guess for an appropriate time step size is available. The fluid and the structure field, but also the fluid-structure interface are taken into account for the purpose of a posteriori error estimation, rendering it easy to implement and only adding negligible additionalmore » cost. The adaptive time stepping scheme is incorporated into a monolithic solution framework, but can straightforwardly be applied to partitioned solvers as well. The basic idea can be extended to the coupling of an arbitrary number of physical models. Accuracy and efficiency of the proposed method are studied in a variety of numerical examples ranging from academic benchmark tests to complex biomedical applications like the pulsatile blood flow through an abdominal aortic aneurysm. Finally, the demonstrated accuracy of the time-discrete solution in combination with reduced computational cost make this algorithm very appealing in all kinds of FSI applications.« less

Comparison of compression efficiency between HEVC/H.265 and VP9 based on subjective assessments

NASA Astrophysics Data System (ADS)

Řeřábek, Martin; Ebrahimi, Touradj

2014-09-01

Current increasing effort of broadcast providers to transmit UHD (Ultra High Definition) content is likely to increase demand for ultra high definition televisions (UHDTVs). To compress UHDTV content, several alternative encoding mechanisms exist. In addition to internationally recognized standards, open access proprietary options, such as VP9 video encoding scheme, have recently appeared and are gaining popularity. One of the main goals of these encoders is to efficiently compress video sequences beyond HDTV resolution for various scenarios, such as broadcasting or internet streaming. In this paper, a broadcast scenario rate-distortion performance analysis and mutual comparison of one of the latest video coding standards H.265/HEVC with recently released proprietary video coding scheme VP9 is presented. Also, currently one of the most popular and widely spread encoder H.264/AVC has been included into the evaluation to serve as a comparison baseline. The comparison is performed by means of subjective evaluations showing actual differences between encoding algorithms in terms of perceived quality. The results indicate a general dominance of HEVC based encoding algorithm in comparison to other alternatives, while VP9 and AVC showing similar performance.

Third-order 2N-storage Runge-Kutta schemes with error control

NASA Technical Reports Server (NTRS)

Carpenter, Mark H.; Kennedy, Christopher A.

1994-01-01

A family of four-stage third-order explicit Runge-Kutta schemes is derived that requires only two storage locations and has desirable stability characteristics. Error control is achieved by embedding a second-order scheme within the four-stage procedure. Certain schemes are identified that are as efficient and accurate as conventional embedded schemes of comparable order and require fewer storage locations.

Supernova feedback in numerical simulations of galaxy formation: separating physics from numerics

NASA Astrophysics Data System (ADS)

Smith, Matthew C.; Sijacki, Debora; Shen, Sijing

2018-07-01

While feedback from massive stars exploding as supernovae (SNe) is thought to be one of the key ingredients regulating galaxy formation, theoretically it is still unclear how the available energy couples to the interstellar medium and how galactic scale outflows are launched. We present a novel implementation of six sub-grid SN feedback schemes in the moving-mesh code AREPO, including injections of thermal and/or kinetic energy, two parametrizations of delayed cooling feedback and a `mechanical' feedback scheme that injects the correct amount of momentum depending on the relevant scale of the SN remnant resolved. All schemes make use of individually time-resolved SN events. Adopting isolated disc galaxy set-ups at different resolutions, with the highest resolution runs reasonably resolving the Sedov-Taylor phase of the SN, we aim to find a physically motivated scheme with as few tunable parameters as possible. As expected, simple injections of energy overcool at all but the highest resolution. Our delayed cooling schemes result in overstrong feedback, destroying the disc. The mechanical feedback scheme is efficient at suppressing star formation, agrees well with the Kennicutt-Schmidt relation, and leads to converged star formation rates and galaxy morphologies with increasing resolution without fine-tuning any parameters. However, we find it difficult to produce outflows with high enough mass loading factors at all but the highest resolution, indicating either that we have oversimplified the evolution of unresolved SN remnants, require other stellar feedback processes to be included, and require a better star formation prescription or most likely some combination of these issues.

Private genome analysis through homomorphic encryption

PubMed Central

2015-01-01

Background The rapid development of genome sequencing technology allows researchers to access large genome datasets. However, outsourcing the data processing o the cloud poses high risks for personal privacy. The aim of this paper is to give a practical solution for this problem using homomorphic encryption. In our approach, all the computations can be performed in an untrusted cloud without requiring the decryption key or any interaction with the data owner, which preserves the privacy of genome data. Methods We present evaluation algorithms for secure computation of the minor allele frequencies and χ2 statistic in a genome-wide association studies setting. We also describe how to privately compute the Hamming distance and approximate Edit distance between encrypted DNA sequences. Finally, we compare performance details of using two practical homomorphic encryption schemes - the BGV scheme by Gentry, Halevi and Smart and the YASHE scheme by Bos, Lauter, Loftus and Naehrig. Results The approach with the YASHE scheme analyzes data from 400 people within about 2 seconds and picks a variant associated with disease from 311 spots. For another task, using the BGV scheme, it took about 65 seconds to securely compute the approximate Edit distance for DNA sequences of size 5K and figure out the differences between them. Conclusions The performance numbers for BGV are better than YASHE when homomorphically evaluating deep circuits (like the Hamming distance algorithm or approximate Edit distance algorithm). On the other hand, it is more efficient to use the YASHE scheme for a low-degree computation, such as minor allele frequencies or χ2 test statistic in a case-control study. PMID:26733152

Supernova feedback in numerical simulations of galaxy formation: separating physics from numerics

NASA Astrophysics Data System (ADS)

Smith, Matthew C.; Sijacki, Debora; Shen, Sijing

2018-04-01

While feedback from massive stars exploding as supernovae (SNe) is thought to be one of the key ingredients regulating galaxy formation, theoretically it is still unclear how the available energy couples to the interstellar medium and how galactic scale outflows are launched. We present a novel implementation of six sub-grid SN feedback schemes in the moving-mesh code AREPO, including injections of thermal and/or kinetic energy, two parametrizations of delayed cooling feedback and a `mechanical' feedback scheme that injects the correct amount of momentum depending on the relevant scale of the SN remnant resolved. All schemes make use of individually time-resolved SN events. Adopting isolated disk galaxy setups at different resolutions, with the highest resolution runs reasonably resolving the Sedov-Taylor phase of the SN, we aim to find a physically motivated scheme with as few tunable parameters as possible. As expected, simple injections of energy overcool at all but the highest resolution. Our delayed cooling schemes result in overstrong feedback, destroying the disk. The mechanical feedback scheme is efficient at suppressing star formation, agrees well with the Kennicutt-Schmidt relation and leads to converged star formation rates and galaxy morphologies with increasing resolution without fine tuning any parameters. However, we find it difficult to produce outflows with high enough mass loading factors at all but the highest resolution, indicating either that we have oversimplified the evolution of unresolved SN remnants, require other stellar feedback processes to be included, require a better star formation prescription or most likely some combination of these issues.

Low Dissipative High Order Shock-Capturing Methods Using Characteristic-Based Filters

NASA Technical Reports Server (NTRS)

Yee, H. C.; Sandham, N. D.; Djomehri, M. J.

1998-01-01

An approach which closely maintains the non-dissipative nature of classical fourth or higher- order spatial differencing away from shock waves and steep gradient regions while being capable of accurately capturing discontinuities, steep gradient and fine scale turbulent structures in a stable and efficient manner is described. The approach is a generalization of the method of Gustafsson and Oisson and the artificial compression method (ACM) of Harten. Spatially non-dissipative fourth or higher-order compact and non-compact spatial differencings are used as the base schemes. Instead of applying a scalar filter as in Gustafsson and Olsson, an ACM like term is used to signal the appropriate amount of second or third-order TVD or ENO types of characteristic based numerical dissipation. This term acts as a characteristic filter to minimize numerical dissipation for the overall scheme. For time-accurate computations, time discretizations with low dissipation are used. Numerical experiments on 2-D vortical flows, vortex-shock interactions and compressible spatially and temporally evolving mixing layers showed that the proposed schemes have the desired property with only a 10% increase in operations count over standard second-order TVD schemes. Aside from the ability to accurately capture shock-turbulence interaction flows, this approach is also capable of accurately preserving vortex convection. Higher accuracy is achieved with fewer grid points when compared to that of standard second-order TVD or ENO schemes. To demonstrate the applicability of these schemes in sustaining turbulence where shock waves are absent, a simulation of 3-D compressible turbulent channel flow in a small domain is conducted.

Low Dissipative High Order Shock-Capturing Methods using Characteristic-Based Filters

NASA Technical Reports Server (NTRS)

Yee, H. C.; Sandham, N. D.; Djomehri, M. J.

1998-01-01

An approach which closely maintains the non-dissipative nature of classical fourth or higher- order spatial differencing away from shock waves and steep gradient regions while being capable of accurately capturing discontinuities, steep gradient and fine scale turbulent structures in a stable and efficient manner is described. The approach is a generalization of the method of Gustafsson and Olsson and the artificial compression method (ACM) of Harten. Spatially non-dissipative fourth or higher-order compact and non-compact spatial differencings are used as the base schemes. Instead of applying a scalar filter as in Gustafsson and Olsson, an ACM like term is used to signal the appropriate amount of second or third-order TVD or ENO types of characteristic based numerical dissipation. This term acts as a characteristic filter to minimize numerical dissipation for the overall scheme. For time-accurate computations, time discretizations with low dissipation are used. Numerical experiments on 2-D vortical flows, vortex-shock interactions and compressible spatially and temporally evolving mixing layers showed that the proposed schemes have the desired property with only a 10% increase in operations count over standard second-order TVD schemes. Aside from the ability to accurately capture shock-turbulence interaction flows, this approach is also capable of accurately preserving vortex convection. Higher accuracy is achieved with fewer grid points when compared to that of standard second-order TVD or ENO schemes. To demonstrate the applicability of these schemes in sustaining turbulence where shock waves are absent, a simulation of 3-D compressible turbulent channel flow in a small domain is conducted.

Generating spatially optimized habitat in a trade-off between social optimality and budget efficiency.

PubMed

Drechsler, Martin

2017-02-01

Auctions have been proposed as alternatives to payments for environmental services when spatial interactions and costs are better known to landowners than to the conservation agency (asymmetric information). Recently, an auction scheme was proposed that delivers optimal conservation in the sense that social welfare is maximized. I examined the social welfare and the budget efficiency delivered by this scheme, where social welfare represents the difference between the monetized ecological benefit and the conservation cost incurred to the landowners and budget efficiency is defined as maximizing the ecological benefit for a given conservation budget. For the analysis, I considered a stylized landscape with land patches that can be used for agriculture or conservation. The ecological benefit was measured by an objective function that increases with increasing number and spatial aggregation of conserved land patches. I compared the social welfare and the budget efficiency of the auction scheme with an agglomeration payment, a policy scheme that considers spatial interactions and that was proposed recently. The auction delivered a higher level of social welfare than the agglomeration payment. However, the agglomeration payment was more efficient budgetarily than the auction, so the comparative performances of the 2 schemes depended on the chosen policy criterion-social welfare or budget efficiency. Both policy criteria are relevant for conservation. Which one should be chosen depends on the problem at hand, for example, whether social preferences should be taken into account in the decision of how much money to invest in conservation or whether the available conservation budget is strictly limited. © 2016 Society for Conservation Biology.

Efficiency for preforming molecules from mixtures of light Fermi and heavy Bose atoms in optical lattices: The strong-coupling-expansion method

NASA Astrophysics Data System (ADS)

Hu, Anzi; Freericks, J. K.; Maśka, M. M.; Williams, C. J.

2011-04-01

We discuss the application of a strong-coupling expansion (perturbation theory in the hopping) for studying light-Fermi-heavy-Bose (like K40-Rb87) mixtures in optical lattices. We use the strong-coupling method to evaluate the efficiency for preforming molecules, the entropy per particle, and the thermal fluctuations. We show that within the strong interaction regime (and at high temperature), the strong-coupling expansion is an economical way to study this problem. In some cases, it remains valid even down to low temperatures. Because the computational effort is minimal, the strong-coupling approach allows us to work with much larger system sizes, where boundary effects can be eliminated, which is particularly important at higher temperatures. Since the strong-coupling approach is so efficient and accurate, it allows one to rapidly scan through parameter space in order to optimize the preforming of molecules on a lattice (by choosing the lattice depth and interspecies attraction). Based on the strong-coupling calculations, we test the thermometry scheme based on the fluctuation-dissipation theorem and find the scheme gives accurate temperature estimation even at very low temperature. We believe this approach and the calculation results will be useful in the design of the next generation of experiments and will hopefully lead to the ability to form dipolar matter in the quantum degenerate regime.

Sparse coded image super-resolution using K-SVD trained dictionary based on regularized orthogonal matching pursuit.

PubMed

Sajjad, Muhammad; Mehmood, Irfan; Baik, Sung Wook

2015-01-01

Image super-resolution (SR) plays a vital role in medical imaging that allows a more efficient and effective diagnosis process. Usually, diagnosing is difficult and inaccurate from low-resolution (LR) and noisy images. Resolution enhancement through conventional interpolation methods strongly affects the precision of consequent processing steps, such as segmentation and registration. Therefore, we propose an efficient sparse coded image SR reconstruction technique using a trained dictionary. We apply a simple and efficient regularized version of orthogonal matching pursuit (ROMP) to seek the coefficients of sparse representation. ROMP has the transparency and greediness of OMP and the robustness of the L1-minization that enhance the dictionary learning process to capture feature descriptors such as oriented edges and contours from complex images like brain MRIs. The sparse coding part of the K-SVD dictionary training procedure is modified by substituting OMP with ROMP. The dictionary update stage allows simultaneously updating an arbitrary number of atoms and vectors of sparse coefficients. In SR reconstruction, ROMP is used to determine the vector of sparse coefficients for the underlying patch. The recovered representations are then applied to the trained dictionary, and finally, an optimization leads to high-resolution output of high-quality. Experimental results demonstrate that the super-resolution reconstruction quality of the proposed scheme is comparatively better than other state-of-the-art schemes.

Transitioning NWChem to the Next Generation of Manycore Machines

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

Bylaska, Eric J.; Apra, E; Kowalski, Karol

The NorthWest chemistry (NWChem) modeling software is a popular molecular chemistry simulation software that was designed from the start to work on massively parallel processing supercomputers [1-3]. It contains an umbrella of modules that today includes self-consistent eld (SCF), second order Møller-Plesset perturbation theory (MP2), coupled cluster (CC), multiconguration self-consistent eld (MCSCF), selected conguration interaction (CI), tensor contraction engine (TCE) many body methods, density functional theory (DFT), time-dependent density functional theory (TDDFT), real-time time-dependent density functional theory, pseudopotential plane-wave density functional theory (PSPW), band structure (BAND), ab initio molecular dynamics (AIMD), Car-Parrinello molecular dynamics (MD), classical MD, hybrid quantum mechanicsmore » molecular mechanics (QM/MM), hybrid ab initio molecular dynamics molecular mechanics (AIMD/MM), gauge independent atomic orbital nuclear magnetic resonance (GIAO NMR), conductor like screening solvation model (COSMO), conductor-like screening solvation model based on density (COSMO-SMD), and reference interaction site model (RISM) solvation models, free energy simulations, reaction path optimization, parallel in time, among other capabilities [4]. Moreover, new capabilities continue to be added with each new release.« less

Improved Monte Carlo Scheme for Efficient Particle Transfer in Heterogeneous Systems in the Grand Canonical Ensemble: Application to Vapor-Liquid Nucleation.

PubMed

Loeffler, Troy D; Sepehri, Aliasghar; Chen, Bin

2015-09-08

Reformulation of existing Monte Carlo algorithms used in the study of grand canonical systems has yielded massive improvements in efficiency. Here we present an energy biasing scheme designed to address targeting issues encountered in particle swap moves using sophisticated algorithms such as the Aggregation-Volume-Bias and Unbonding-Bonding methods. Specifically, this energy biasing scheme allows a particle to be inserted to (or removed from) a region that is more acceptable. As a result, this new method showed a several-fold increase in insertion/removal efficiency in addition to an accelerated rate of convergence for the thermodynamic properties of the system.

3d-4f magnetic interaction with density functional theory plus u approach: local Coulomb correlation and exchange pathways.

PubMed

Zhang, Yachao; Yang, Yang; Jiang, Hong

2013-12-12

The 3d-4f exchange interaction plays an important role in many lanthanide based molecular magnetic materials such as single-molecule magnets and magnetic refrigerants. In this work, we study the 3d-4f magnetic exchange interactions in a series of Cu(II)-Gd(III) (3d(9)-4f(7)) dinuclear complexes based on the numerical atomic basis-norm-conserving pseudopotential method and density functional theory plus the Hubbard U correction approach (DFT+U). We obtain improved description of the 4f electrons by including the semicore 5s5p states in the valence part of the Gd-pseudopotential. The Hubbard U correction is employed to treat the strongly correlated Cu-3d and Gd-4f electrons, which significantly improve the agreement of the predicted exchange constants, J, with experiment, indicating the importance of accurate description of the local Coulomb correlation. The high efficiency of the DFT+U approach enables us to perform calculations with molecular crystals, which in general improve the agreement between theory and experiment, achieving a mean absolute error smaller than 2 cm(-1). In addition, through analyzing the physical effects of U, we identify two magnetic exchange pathways. One is ferromagnetic and involves an interaction between the Cu-3d, O-2p (bridge ligand), and the majority-spin Gd-5d orbitals. The other one is antiferromagnetic and involves Cu-3d, O-2p, and the empty minority-spin Gd-4f orbitals, which is suppressed by the planar Cu-O-O-Gd structure. This study demonstrates the accuracy of the DFT+U method for evaluating the 3d-4f exchange interactions, provides a better understanding of the exchange mechanism in the Cu(II)-Gd(III) complexes, and paves the way for exploiting the magnetic properties of the 3d-4f compounds containing lanthanides other than Gd.

Motion Planning and Synthesis of Human-Like Characters in Constrained Environments

NASA Astrophysics Data System (ADS)

Zhang, Liangjun; Pan, Jia; Manocha, Dinesh

We give an overview of our recent work on generating naturally-looking human motion in constrained environments with multiple obstacles. This includes a whole-body motion planning algorithm for high DOF human-like characters. The planning problem is decomposed into a sequence of low dimensional sub-problems. We use a constrained coordination scheme to solve the sub-problems in an incremental manner and a local path refinement algorithm to compute collision-free paths in tight spaces and satisfy the statically stable constraint on CoM. We also present a hybrid algorithm to generate plausible motion by combing the motion computed by our planner with mocap data. We demonstrate the performance of our algorithm on a 40 DOF human-like character and generate efficient motion strategies for object placement, bending, walking, and lifting in complex environments.

Time Division Multiplexing of Semiconductor Qubits

NASA Astrophysics Data System (ADS)

Jarratt, Marie Claire; Hornibrook, John; Croot, Xanthe; Watson, John; Gardner, Geoff; Fallahi, Saeed; Manfra, Michael; Reilly, David

Readout chains, comprising resonators, amplifiers, and demodulators, are likely to be precious resources in quantum computing architectures. The potential to share readout resources is contingent on realising efficient means of time-division multiplexing (TDM) schemes that are compatible with quantum computing. Here, we demonstrate TDM using a GaAs quantum dot device with multiple charge sensors. Our device incorporates chip-level switches that do not load the impedance matching network. When used in conjunction with frequency multiplexing, each frequency tone addresses multiple time-multiplexed qubits, vastly increasing the capacity of a single readout line.

Electronic band structure effects in the stopping of protons in copper [Electronic band structure non-linear effects in the stopping of protons in copper

DOE PAGES

Quashie, Edwin E.; Saha, Bidhan C.; Correa, Alfredo A.

2016-10-05

Here, we present an ab initio study of the electronic stopping power of protons in copper over a wide range of proton velocities v = 0.02–10a.u. where we take into account nonlinear effects. Time-dependent density functional theory coupled with molecular dynamics is used to study electronic excitations produced by energetic protons. A plane-wave pseudopotential scheme is employed to solve the time-dependent Kohn-Sham equations for a moving ion in a periodic crystal. The electronic excitations and the band structure determine the stopping power of the material and alter the interatomic forces for both channeling and off-channeling trajectories. Our off-channeling results aremore » in quantitative agreement with experiments, and at low velocity they unveil a crossover region of superlinear velocity dependence (with a power of ~1.5) in the velocity range v = 0.07–0.3a.u., which we associate to the copper crystalline electronic band structure. The results are rationalized by simple band models connecting two separate regimes. We find that the limit of electronic stopping v → 0 is not as simple as phenomenological models suggest and it is plagued by band-structure effects.« less

A multiphase three-dimensional multi-relaxation time (MRT) lattice Boltzmann model with surface tension adjustment

NASA Astrophysics Data System (ADS)

Ammar, Sami; Pernaudat, Guillaume; Trépanier, Jean-Yves

2017-08-01

The interdependence of surface tension and density ratio is a weakness of pseudo-potential based lattice Boltzmann models (LB). In this paper, we propose a 3D multi-relaxation time (MRT) model for multiphase flows at large density ratios. The proposed model is capable of adjusting the surface tension independently of the density ratio. We also present the 3D macroscopic equations recovered by the proposed forcing scheme. A high order of isotropy for the interaction force is used to reduce the amplitude of spurious currents. The proposed 3D-MRT model is validated by verifying Laplace's law and by analyzing its thermodynamic consistency and the oscillation period of a deformed droplet. The model is then applied to the simulation of the impact of a droplet on a dry surface. Impact dynamics are determined and the maximum spread factor calculated for different Reynolds and Weber numbers. The numerical results are in agreement with data published in the literature. The influence of surface wettability on the spread factor is also investigated. Finally, our 3D-MRT model is applied to the simulation of the impact of a droplet on a wet surface. The propagation of transverse waves is observed on the liquid surface.

Electron Transfer Mechanism in Gold Surface Modified with Self-Assembly Monolayers from First Principles

NASA Astrophysics Data System (ADS)

Lima, Filipe C. D. A.; Iost, Rodrigo M.; Crespilho, Frank N.; Caldas, Marília J.; Calzolari, Arrigo; Petrilli, Helena M.

2013-03-01

We report the investigation of electron tunneling mechanism of peptide ferrocenyl-glycylcystamine self-assembled monolayers (SAMs) onto Au (111) electrode surfaces. Recent experimental investigations showed that electron transfer in peptides can occur across long distances by separating the donor from the acceptor. This mechanism can be further fostered by the presence of electron donor terminations of Fc terminal units on SAMs but the charge transfer mechanism is still not clear. We study the interaction of the peptide ferrocenyl-glycylcystamine on the Au (111) from first principles calculations to evaluate the electron transfer mechanism. For this purpose, we used the Kohn Sham (KS) scheme for the Density Functional Theory (DFT) as implemented in the Quantum-ESPRESSO suit of codes, using Vandebilt ultrasoft pseudopotentials and GGA-PBE exchange correlation functional to evaluate the ground-state atomic and electronic structure of the system. The analysis of KS orbital at the Fermi Energy showed high electronic density localized in Fc molecules and the observation of a minor contribution from the solvent and counter ion. Based on the results, we infer evidences of electron tunneling mechanism from the molecule to the Au(111). We acknowledge FAPESP for grant support. Also, LCCA/USP, RICE and CENAPAD for computational resources.

Vector quantization for efficient coding of upper subbands

NASA Technical Reports Server (NTRS)

Zeng, W. J.; Huang, Y. F.

1994-01-01

This paper examines the application of vector quantization (VQ) to exploit both intra-band and inter-band redundancy in subband coding. The focus here is on the exploitation of inter-band dependency. It is shown that VQ is particularly suitable and effective for coding the upper subbands. Three subband decomposition-based VQ coding schemes are proposed here to exploit the inter-band dependency by making full use of the extra flexibility of VQ approach over scalar quantization. A quadtree-based variable rate VQ (VRVQ) scheme which takes full advantage of the intra-band and inter-band redundancy is first proposed. Then, a more easily implementable alternative based on an efficient block-based edge estimation technique is employed to overcome the implementational barriers of the first scheme. Finally, a predictive VQ scheme formulated in the context of finite state VQ is proposed to further exploit the dependency among different subbands. A VRVQ scheme proposed elsewhere is extended to provide an efficient bit allocation procedure. Simulation results show that these three hybrid techniques have advantages, in terms of peak signal-to-noise ratio (PSNR) and complexity, over other existing subband-VQ approaches.

An Improvement of Robust and Efficient Biometrics Based Password Authentication Scheme for Telecare Medicine Information Systems Using Extended Chaotic Maps.

PubMed

Moon, Jongho; Choi, Younsung; Kim, Jiye; Won, Dongho

2016-03-01

Recently, numerous extended chaotic map-based password authentication schemes that employ smart card technology were proposed for Telecare Medical Information Systems (TMISs). In 2015, Lu et al. used Li et al.'s scheme as a basis to propose a password authentication scheme for TMISs that is based on biometrics and smart card technology and employs extended chaotic maps. Lu et al. demonstrated that Li et al.'s scheme comprises some weaknesses such as those regarding a violation of the session-key security, a vulnerability to the user impersonation attack, and a lack of local verification. In this paper, however, we show that Lu et al.'s scheme is still insecure with respect to issues such as a violation of the session-key security, and that it is vulnerable to both the outsider attack and the impersonation attack. To overcome these drawbacks, we retain the useful properties of Lu et al.'s scheme to propose a new password authentication scheme that is based on smart card technology and requires the use of chaotic maps. Then, we show that our proposed scheme is more secure and efficient and supports security properties.

Phase incremented echo train acquisition applied to magnetic resonance pore imaging

NASA Astrophysics Data System (ADS)

Hertel, S. A.; Galvosas, P.

2017-02-01

Efficient phase cycling schemes remain a challenge for NMR techniques if the pulse sequences involve a large number of rf-pulses. Especially complex is the Carr Purcell Meiboom Gill (CPMG) pulse sequence where the number of rf-pulses can range from hundreds to several thousands. Our recent implementation of Magnetic Resonance Pore Imaging (MRPI) is based on a CPMG rf-pulse sequence in order to refocus the effect of internal gradients inherent in porous media. While the spin dynamics for spin- 1 / 2 systems in CPMG like experiments are well understood it is still not straight forward to separate the desired pathway from the spectrum of unwanted coherence pathways. In this contribution we apply Phase Incremented Echo Train Acquisition (PIETA) to MRPI. We show how PIETA offers a convenient way to implement a working phase cycling scheme and how it allows one to gain deeper insights into the amplitudes of undesired pathways.

Hidden Markov model tracking of continuous gravitational waves from young supernova remnants

NASA Astrophysics Data System (ADS)

Sun, L.; Melatos, A.; Suvorova, S.; Moran, W.; Evans, R. J.

2018-02-01

Searches for persistent gravitational radiation from nonpulsating neutron stars in young supernova remnants are computationally challenging because of rapid stellar braking. We describe a practical, efficient, semicoherent search based on a hidden Markov model tracking scheme, solved by the Viterbi algorithm, combined with a maximum likelihood matched filter, the F statistic. The scheme is well suited to analyzing data from advanced detectors like the Advanced Laser Interferometer Gravitational Wave Observatory (Advanced LIGO). It can track rapid phase evolution from secular stellar braking and stochastic timing noise torques simultaneously without searching second- and higher-order derivatives of the signal frequency, providing an economical alternative to stack-slide-based semicoherent algorithms. One implementation tracks the signal frequency alone. A second implementation tracks the signal frequency and its first time derivative. It improves the sensitivity by a factor of a few upon the first implementation, but the cost increases by 2 to 3 orders of magnitude.

A Zeeman slower for diatomic molecules

NASA Astrophysics Data System (ADS)

Petzold, M.; Kaebert, P.; Gersema, P.; Siercke, M.; Ospelkaus, S.

2018-04-01

We present a novel slowing scheme for beams of laser-coolable diatomic molecules reminiscent of Zeeman slowing of atomic beams. The scheme results in efficient compression of the one-dimensional velocity distribution to velocities trappable by magnetic or magneto-optical traps. We experimentally demonstrate our method in an atomic testbed and show an enhancement of flux below v = 35 m s‑1 by a factor of ≈20 compared to white light slowing. 3D Monte Carlo simulations performed to model the experiment show excellent agreement. We apply the same simulations to the prototype molecule 88Sr19F and expect 15% of the initial flux to be continuously compressed in a narrow velocity window at around 10 m s‑1. This is the first experimentally shown continuous and dissipative slowing technique in molecule-like level structures, promising to provide the missing link for the preparation of large ultracold molecular ensembles.

Estimating effect of environmental contaminants on women's subfecundity for the MoBa study data with an outcome-dependent sampling scheme

PubMed Central

Ding, Jieli; Zhou, Haibo; Liu, Yanyan; Cai, Jianwen; Longnecker, Matthew P.

2014-01-01

Motivated by the need from our on-going environmental study in the Norwegian Mother and Child Cohort (MoBa) study, we consider an outcome-dependent sampling (ODS) scheme for failure-time data with censoring. Like the case-cohort design, the ODS design enriches the observed sample by selectively including certain failure subjects. We present an estimated maximum semiparametric empirical likelihood estimation (EMSELE) under the proportional hazards model framework. The asymptotic properties of the proposed estimator were derived. Simulation studies were conducted to evaluate the small-sample performance of our proposed method. Our analyses show that the proposed estimator and design is more efficient than the current default approach and other competing approaches. Applying the proposed approach with the data set from the MoBa study, we found a significant effect of an environmental contaminant on fecundability. PMID:24812419

An efficient approach for inverse kinematics and redundancy resolution scheme of hyper-redundant manipulators

NASA Astrophysics Data System (ADS)

Chembuly, V. V. M. J. Satish; Voruganti, Hari Kumar

2018-04-01

Hyper redundant manipulators have a large number of degrees of freedom (DOF) than the required to perform a given task. Additional DOF of manipulators provide the flexibility to work in highly cluttered environment and in constrained workspaces. Inverse kinematics (IK) of hyper-redundant manipulators is complicated due to large number of DOF and these manipulators have multiple IK solutions. The redundancy gives a choice of selecting best solution out of multiple solutions based on certain criteria such as obstacle avoidance, singularity avoidance, joint limit avoidance and joint torque minimization. This paper focuses on IK solution and redundancy resolution of hyper-redundant manipulator using classical optimization approach. Joint positions are computed by optimizing various criteria for a serial hyper redundant manipulators while traversing different paths in the workspace. Several cases are addressed using this scheme to obtain the inverse kinematic solution while optimizing the criteria like obstacle avoidance, joint limit avoidance.

A 3D finite-difference BiCG iterative solver with the Fourier-Jacobi preconditioner for the anisotropic EIT/EEG forward problem.

PubMed

Turovets, Sergei; Volkov, Vasily; Zherdetsky, Aleksej; Prakonina, Alena; Malony, Allen D

2014-01-01

The Electrical Impedance Tomography (EIT) and electroencephalography (EEG) forward problems in anisotropic inhomogeneous media like the human head belongs to the class of the three-dimensional boundary value problems for elliptic equations with mixed derivatives. We introduce and explore the performance of several new promising numerical techniques, which seem to be more suitable for solving these problems. The proposed numerical schemes combine the fictitious domain approach together with the finite-difference method and the optimally preconditioned Conjugate Gradient- (CG-) type iterative method for treatment of the discrete model. The numerical scheme includes the standard operations of summation and multiplication of sparse matrices and vector, as well as FFT, making it easy to implement and eligible for the effective parallel implementation. Some typical use cases for the EIT/EEG problems are considered demonstrating high efficiency of the proposed numerical technique.

Efficient numerical calculation of MHD equilibria with magnetic islands, with particular application to saturated neoclassical tearing modes

NASA Astrophysics Data System (ADS)

Raburn, Daniel Louis

We have developed a preconditioned, globalized Jacobian-free Newton-Krylov (JFNK) solver for calculating equilibria with magnetic islands. The solver has been developed in conjunction with the Princeton Iterative Equilibrium Solver (PIES) and includes two notable enhancements over a traditional JFNK scheme: (1) globalization of the algorithm by a sophisticated backtracking scheme, which optimizes between the Newton and steepest-descent directions; and, (2) adaptive preconditioning, wherein information regarding the system Jacobian is reused between Newton iterations to form a preconditioner for our GMRES-like linear solver. We have developed a formulation for calculating saturated neoclassical tearing modes (NTMs) which accounts for the incomplete loss of a bootstrap current due to gradients of multiple physical quantities. We have applied the coupled PIES-JFNK solver to calculate saturated island widths on several shots from the Tokamak Fusion Test Reactor (TFTR) and have found reasonable agreement with experimental measurement.

Privacy Protection for Telecare Medicine Information Systems Using a Chaotic Map-Based Three-Factor Authenticated Key Agreement Scheme.

PubMed

Zhang, Liping; Zhu, Shaohui; Tang, Shanyu

2017-03-01

Telecare medicine information systems (TMIS) provide flexible and convenient e-health care. However, the medical records transmitted in TMIS are exposed to unsecured public networks, so TMIS are more vulnerable to various types of security threats and attacks. To provide privacy protection for TMIS, a secure and efficient authenticated key agreement scheme is urgently needed to protect the sensitive medical data. Recently, Mishra et al. proposed a biometrics-based authenticated key agreement scheme for TMIS by using hash function and nonce, they claimed that their scheme could eliminate the security weaknesses of Yan et al.'s scheme and provide dynamic identity protection and user anonymity. In this paper, however, we demonstrate that Mishra et al.'s scheme suffers from replay attacks, man-in-the-middle attacks and fails to provide perfect forward secrecy. To overcome the weaknesses of Mishra et al.'s scheme, we then propose a three-factor authenticated key agreement scheme to enable the patient to enjoy the remote healthcare services via TMIS with privacy protection. The chaotic map-based cryptography is employed in the proposed scheme to achieve a delicate balance of security and performance. Security analysis demonstrates that the proposed scheme resists various attacks and provides several attractive security properties. Performance evaluation shows that the proposed scheme increases efficiency in comparison with other related schemes.

Configurational forces in electronic structure calculations using Kohn-Sham density functional theory

NASA Astrophysics Data System (ADS)

Motamarri, Phani; Gavini, Vikram

2018-04-01

We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of a material point x . These configurational forces that result from the inner variations of the Kohn-Sham energy functional provide a unified framework to compute atomic forces as well as stress tensor for geometry optimization. Importantly, owing to the variational nature of the formulation, these configurational forces inherently account for the Pulay corrections. The formulation presented in this work treats both pseudopotential and all-electron calculations in a single framework, and employs a local variational real-space formulation of Kohn-Sham density functional theory (DFT) expressed in terms of the nonorthogonal wave functions that is amenable to reduced-order scaling techniques. We demonstrate the accuracy and performance of the proposed configurational force approach on benchmark all-electron and pseudopotential calculations conducted using higher-order finite-element discretization. To this end, we examine the rates of convergence of the finite-element discretization in the computed forces and stresses for various materials systems, and, further, verify the accuracy from finite differencing the energy. Wherever applicable, we also compare the forces and stresses with those obtained from Kohn-Sham DFT calculations employing plane-wave basis (pseudopotential calculations) and Gaussian basis (all-electron calculations). Finally, we verify the accuracy of the forces on large materials systems involving a metallic aluminum nanocluster containing 666 atoms and an alkane chain containing 902 atoms, where the Kohn-Sham electronic ground state is computed using a reduced-order scaling subspace projection technique [P. Motamarri and V. Gavini, Phys. Rev. B 90, 115127 (2014), 10.1103/PhysRevB.90.115127].

Efficient Graph-Based Resource Allocation Scheme Using Maximal Independent Set for Randomly- Deployed Small Star Networks

PubMed Central

Zhou, Jian; Wang, Lusheng; Wang, Weidong; Zhou, Qingfeng

2017-01-01

In future scenarios of heterogeneous and dense networks, randomly-deployed small star networks (SSNs) become a key paradigm, whose system performance is restricted to inter-SSN interference and requires an efficient resource allocation scheme for interference coordination. Traditional resource allocation schemes do not specifically focus on this paradigm and are usually too time consuming in dense networks. In this article, a very efficient graph-based scheme is proposed, which applies the maximal independent set (MIS) concept in graph theory to help divide SSNs into almost interference-free groups. We first construct an interference graph for the system based on a derived distance threshold indicating for any pair of SSNs whether there is intolerable inter-SSN interference or not. Then, SSNs are divided into MISs, and the same resource can be repetitively used by all the SSNs in each MIS. Empirical parameters and equations are set in the scheme to guarantee high performance. Finally, extensive scenarios both dense and nondense are randomly generated and simulated to demonstrate the performance of our scheme, indicating that it outperforms the classical max K-cut-based scheme in terms of system capacity, utility and especially time cost. Its achieved system capacity, utility and fairness can be close to the near-optimal strategy obtained by a time-consuming simulated annealing search. PMID:29113109

Secure detection in quantum key distribution by real-time calibration of receiver

NASA Astrophysics Data System (ADS)

Marøy, Øystein; Makarov, Vadim; Skaar, Johannes

2017-12-01

The single-photon detectionefficiency of the detector unit is crucial for the security of common quantum key distribution protocols like Bennett-Brassard 1984 (BB84). A low value for the efficiency indicates a possible eavesdropping attack that exploits the photon receiver’s imperfections. We present a method for estimating the detection efficiency, and calculate the corresponding secure key generation rate. The estimation is done by testing gated detectors using a randomly activated photon source inside the receiver unit. This estimate gives a secure rate for any detector with non-unity single-photon detection efficiency, both inherit or due to blinding. By adding extra optical components to the receiver, we make sure that the key is extracted from photon states for which our estimate is valid. The result is a quantum key distribution scheme that is secure against any attack that exploits detector imperfections.

Genetic algorithms with memory- and elitism-based immigrants in dynamic environments.

PubMed

Yang, Shengxiang

2008-01-01

In recent years the genetic algorithm community has shown a growing interest in studying dynamic optimization problems. Several approaches have been devised. The random immigrants and memory schemes are two major ones. The random immigrants scheme addresses dynamic environments by maintaining the population diversity while the memory scheme aims to adapt genetic algorithms quickly to new environments by reusing historical information. This paper investigates a hybrid memory and random immigrants scheme, called memory-based immigrants, and a hybrid elitism and random immigrants scheme, called elitism-based immigrants, for genetic algorithms in dynamic environments. In these schemes, the best individual from memory or the elite from the previous generation is retrieved as the base to create immigrants into the population by mutation. This way, not only can diversity be maintained but it is done more efficiently to adapt genetic algorithms to the current environment. Based on a series of systematically constructed dynamic problems, experiments are carried out to compare genetic algorithms with the memory-based and elitism-based immigrants schemes against genetic algorithms with traditional memory and random immigrants schemes and a hybrid memory and multi-population scheme. The sensitivity analysis regarding some key parameters is also carried out. Experimental results show that the memory-based and elitism-based immigrants schemes efficiently improve the performance of genetic algorithms in dynamic environments.

On Approaching the Ultimate Limits of Communication Using a Photon-Counting Detector

NASA Technical Reports Server (NTRS)

Erkmen, Baris I.; Moision, Bruce E.; Dolinar, Samuel J.; Birnbaum, Kevin M.; Divsalar, Dariush

2012-01-01

Coherent states achieve the Holevo capacity of a pure-loss channel when paired with an optimal measurement, but a physical realization of this measurement scheme is as of yet unknown, and it is also likely to be of high complexity. In this paper, we focus on the photon-counting measurement and study the photon and dimensional efficiencies attainable with modulations over classical- and nonclassical-state alphabets. We analyze two binary modulation architectures that improve upon the dimensional versus photon efficiency tradeoff achievable with the state-of-the-art coherent-state on-off keying modulation. We show that at high photon efficiency these architectures achieve an efficiency tradeoff that differs from the best possible tradeoff--determined by the Holevo capacity--by only a constant factor. The first architecture we analyze is a coherent-state transmitter that relies on feedback from the receiver to control the transmitted energy. The second architecture uses a single-photon number-state source.

Importance of Unit Cells in Accurate Evaluation of the Characteristics of Graphene

NASA Astrophysics Data System (ADS)

Sabzyan, Hassan; Sadeghpour, Narges

2016-04-01

Effects of the size of the unit cell on energy, atomic charges, and phonon frequencies of graphene at the Γ point of the Brillouin zone are studied in the absence and presence of an electric field using density functional theory (DFT) methods (LDA and DFT-PBE functionals with Goedecker-Teter-Hutter (GTH) and Troullier-Martins (TM) norm-conserving pseudopotentials). Two types of unit cells containing nC=4-28 carbon atoms are considered. Results show that stability of graphene increases with increasing size of the unit cell. Energy, atomic charges, and phonon frequencies all converge above nC=24 for all functional-pseudopotentials used. Except for the LDA-GTH calculations, application of an electric field of 0.4 and 0.9 V/nm strengths does not change the trends with the size of the unit cell but instead slightly decreases the binding energy of graphene. Results of this study show that the choice of unit cell size and type is critical for calculation of reliable characteristics of graphene.

G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic table.

PubMed

Pereira, Douglas Henrique; Rocha, Carlos Murilo Romero; Morgon, Nelson Henrique; Custodio, Rogério

2015-08-01

The compact effective potential (CEP) pseudopotential was adapted to the G3(MP2) theory, herein referred to as G3(MP2)-CEP, and applied to the calculation of enthalpies of formation, ionization energies, atomization energies, and electron and proton affinities for 446 species containing elements of the 1st, 2nd, and 3rd rows of the periodic table. A total mean absolute deviation of 1.67 kcal mol(-1) was achieved with G3(MP2)-CEP, compared with 1.47 kcal mol(-1) for G3(MP2). Electron affinities and enthalpies of formation are the properties exhibiting the lowest deviations with respect to the original G3(MP2) theory. The use of pseudopotentials and composite theories in the framework of the G3 theory is feasible and compatible with the all electron approach. Graphical Abstract Application of composite methods in high-level ab initio calculations.

Study of Thermodynamics of Liquid Noble-Metals Alloys Through a Pseudopotential Theory

NASA Astrophysics Data System (ADS)

Vora, Aditya M.

2010-09-01

The Gibbs-Bogoliubov (GB) inequality is applied to investigate the thermodynamic properties of some equiatomic noble metal alloys in liquid phase such as Au-Cu, Ag-Cu, and Ag-Au using well recognized pseudopotential formalism. For description of the structure, well known Percus-Yevick (PY) hard sphere model is used as a reference system. By applying a variation method the best hard core diameters have been found which correspond to minimum free energy. With this procedure the thermodynamic properties such as entropy and heat of mixing have been computed. The influence of local field correction function viz; Hartree (H), Taylor (T), Ichimaru-Utsumi (IU), Farid et al. (F), and Sarkar et al. (S) is also investigated. The computed results of the excess entropy compares favourably in the case of liquid alloys while the agreement with experiment is poor in the case of heats of mixing. This may be due to the sensitivity of the heats of mixing with the potential parameters and the dielectric function.

A Memory Efficient Network Encryption Scheme

NASA Astrophysics Data System (ADS)

El-Fotouh, Mohamed Abo; Diepold, Klaus

In this paper, we studied the two widely used encryption schemes in network applications. Shortcomings have been found in both schemes, as these schemes consume either more memory to gain high throughput or low memory with low throughput. The need has aroused for a scheme that has low memory requirements and in the same time possesses high speed, as the number of the internet users increases each day. We used the SSM model [1], to construct an encryption scheme based on the AES. The proposed scheme possesses high throughput together with low memory requirements.

Efficient and accurate numerical schemes for a hydro-dynamically coupled phase field diblock copolymer model

NASA Astrophysics Data System (ADS)

Cheng, Qing; Yang, Xiaofeng; Shen, Jie

2017-07-01

In this paper, we consider numerical approximations of a hydro-dynamically coupled phase field diblock copolymer model, in which the free energy contains a kinetic potential, a gradient entropy, a Ginzburg-Landau double well potential, and a long range nonlocal type potential. We develop a set of second order time marching schemes for this system using the "Invariant Energy Quadratization" approach for the double well potential, the projection method for the Navier-Stokes equation, and a subtle implicit-explicit treatment for the stress and convective term. The resulting schemes are linear and lead to symmetric positive definite systems at each time step, thus they can be efficiently solved. We further prove that these schemes are unconditionally energy stable. Various numerical experiments are performed to validate the accuracy and energy stability of the proposed schemes.

Privacy Preserving Association Rule Mining Revisited: Privacy Enhancement and Resources Efficiency

NASA Astrophysics Data System (ADS)

Mohaisen, Abedelaziz; Jho, Nam-Su; Hong, Dowon; Nyang, Daehun

Privacy preserving association rule mining algorithms have been designed for discovering the relations between variables in data while maintaining the data privacy. In this article we revise one of the recently introduced schemes for association rule mining using fake transactions (FS). In particular, our analysis shows that the FS scheme has exhaustive storage and high computation requirements for guaranteeing a reasonable level of privacy. We introduce a realistic definition of privacy that benefits from the average case privacy and motivates the study of a weakness in the structure of FS by fake transactions filtering. In order to overcome this problem, we improve the FS scheme by presenting a hybrid scheme that considers both privacy and resources as two concurrent guidelines. Analytical and empirical results show the efficiency and applicability of our proposed scheme.

Hyperentanglement purification using imperfect spatial entanglement.

PubMed

Wang, Tie-Jun; Mi, Si-Chen; Wang, Chuan

2017-02-06

As the interaction between the photons and the environment which will make the entangled photon pairs in less entangled states or even in mixed states, the security and the efficiency of quantum communication will decrease. We present an efficient hyperentanglement purification protocol that distills nonlocal high-fidelity hyper-entangled Bell states in both polarization and spatial-mode degrees of freedom from ensembles of two-photon system in mixed states using linear optics. Here, we consider the influence of the photon loss in the channel which generally is ignored in the conventional entanglement purification and hyperentanglement purification (HEP) schemes. Compared with previous HEP schemes, our HEP scheme decreases the requirement for nonlocal resources by employing high-dimensional mode-check measurement, and leads to a higher fidelity, especially in the range where the conventional HEP schemes become invalid but our scheme still can work.

Perfect joint remote state preparation of arbitrary six-qubit cluster-type states

NASA Astrophysics Data System (ADS)

Choudhury, Binayak S.; Samanta, Soumen

2018-07-01

In this paper, a joint remote state preparation protocol, which is applicable to six-qubit cluster states, is presented. The scheme is performed with the help of three quantum channels constituted by eight qubits. A new index of efficiency for JRSP protocols is defined. A comparison is made with the existing similar schemes from which it is concluded that the present scheme utilizes its resources more efficiently. The work is a part of the line of research on transfer and remote preparation of entanglement.

An Improved Biometrics-Based Remote User Authentication Scheme with User Anonymity

PubMed Central

Kumari, Saru

2013-01-01

The authors review the biometrics-based user authentication scheme proposed by An in 2012. The authors show that there exist loopholes in the scheme which are detrimental for its security. Therefore the authors propose an improved scheme eradicating the flaws of An's scheme. Then a detailed security analysis of the proposed scheme is presented followed by its efficiency comparison. The proposed scheme not only withstands security problems found in An's scheme but also provides some extra features with mere addition of only two hash operations. The proposed scheme allows user to freely change his password and also provides user anonymity with untraceability. PMID:24350272

An improved biometrics-based remote user authentication scheme with user anonymity.

PubMed

Khan, Muhammad Khurram; Kumari, Saru

2013-01-01

The authors review the biometrics-based user authentication scheme proposed by An in 2012. The authors show that there exist loopholes in the scheme which are detrimental for its security. Therefore the authors propose an improved scheme eradicating the flaws of An's scheme. Then a detailed security analysis of the proposed scheme is presented followed by its efficiency comparison. The proposed scheme not only withstands security problems found in An's scheme but also provides some extra features with mere addition of only two hash operations. The proposed scheme allows user to freely change his password and also provides user anonymity with untraceability.

Efficient Hybrid Watermarking Scheme for Security and Transmission Bit Rate Enhancement of 3D Color-Plus-Depth Video Communication

NASA Astrophysics Data System (ADS)

El-Shafai, W.; El-Rabaie, S.; El-Halawany, M.; Abd El-Samie, F. E.

2018-03-01

Three-Dimensional Video-plus-Depth (3DV + D) comprises diverse video streams captured by different cameras around an object. Therefore, there is a great need to fulfill efficient compression to transmit and store the 3DV + D content in compressed form to attain future resource bounds whilst preserving a decisive reception quality. Also, the security of the transmitted 3DV + D is a critical issue for protecting its copyright content. This paper proposes an efficient hybrid watermarking scheme for securing the 3DV + D transmission, which is the homomorphic transform based Singular Value Decomposition (SVD) in Discrete Wavelet Transform (DWT) domain. The objective of the proposed watermarking scheme is to increase the immunity of the watermarked 3DV + D to attacks and achieve adequate perceptual quality. Moreover, the proposed watermarking scheme reduces the transmission-bandwidth requirements for transmitting the color-plus-depth 3DV over limited-bandwidth wireless networks through embedding the depth frames into the color frames of the transmitted 3DV + D. Thus, it saves the transmission bit rate and subsequently it enhances the channel bandwidth-efficiency. The performance of the proposed watermarking scheme is compared with those of the state-of-the-art hybrid watermarking schemes. The comparisons depend on both the subjective visual results and the objective results; the Peak Signal-to-Noise Ratio (PSNR) of the watermarked frames and the Normalized Correlation (NC) of the extracted watermark frames. Extensive simulation results on standard 3DV + D sequences have been conducted in the presence of attacks. The obtained results confirm that the proposed hybrid watermarking scheme is robust in the presence of attacks. It achieves not only very good perceptual quality with appreciated PSNR values and saving in the transmission bit rate, but also high correlation coefficient values in the presence of attacks compared to the existing hybrid watermarking schemes.

Temperature dependent structural and vibrational properties of liquid indium

NASA Astrophysics Data System (ADS)

Patel, A. B.; Bhatt, N. K.

2018-05-01

The influence of the temperature effect on both the structure factor and the phonon dispersion relation of liquid indium have been investigated by means of pseudopotential theory. The Percus-Yevick Hard Sphere reference system is applied to describe the structural calculation. The effective electron-ion interaction is explained by using modified empty core potential due to Hasegawa et al. along with a local field correction function due to Ichimaru-Utsumi (IU). The temperature dependence of pair potential needed at higher temperatures was achieved by multiplying the damping factor exp(- π/kBT2k F r ) in the pair potential. Very close agreement of static structure factor, particularly, at elevated temperatures confirms the validity of the local potential. A positive dispersion is found in low-q region and the correct trend of phonon dispersion branches like the experimental; shows all broad features of collective excitations in liquid metals.

Thermodynamics of Liquid Alkali Metals and Their Binary Alloys

NASA Astrophysics Data System (ADS)

Thakor, P. B.; Patel, Minal H.; Gajjar, P. N.; Jani, A. R.

2009-07-01

The theoretical investigation of thermodynamic properties like internal energy, entropy, Helmholtz free energy, heat of mixing (ΔE) and entropy of mixing (ΔS) of liquid alkali metals and their binary alloys are reported in the present paper. The effect of concentration on the thermodynamic properties of Ac1Bc2 alloy of the alkali-alkali elements is investigated and reported for the first time using our well established local pseudopotential. To investigate influence of exchange and correlation effects, we have used five different local field correction functions viz; Hartree(H), Taylor(T), Ichimaru and Utsumi(IU), Farid et al. (F) and Sarkar et al. (S). The increase of concentration C2, increases the internal energy and Helmholtz free energy of liquid alloy Ac1Bc2. The behavior of present computation is not showing any abnormality in the outcome and hence confirms the applicability of our model potential in explaining the thermodynamics of liquid binary alloys.

Efficient multiuser quantum cryptography network based on entanglement.

PubMed

Xue, Peng; Wang, Kunkun; Wang, Xiaoping

2017-04-04

We present an efficient quantum key distribution protocol with a certain entangled state to solve a special cryptographic task. Also, we provide a proof of security of this protocol by generalizing the proof of modified of Lo-Chau scheme. Based on this two-user scheme, a quantum cryptography network protocol is proposed without any quantum memory.

Efficient multiuser quantum cryptography network based on entanglement

PubMed Central

Xue, Peng; Wang, Kunkun; Wang, Xiaoping

2017-01-01

We present an efficient quantum key distribution protocol with a certain entangled state to solve a special cryptographic task. Also, we provide a proof of security of this protocol by generalizing the proof of modified of Lo-Chau scheme. Based on this two-user scheme, a quantum cryptography network protocol is proposed without any quantum memory. PMID:28374854

Efficient multiuser quantum cryptography network based on entanglement

NASA Astrophysics Data System (ADS)

Xue, Peng; Wang, Kunkun; Wang, Xiaoping

2017-04-01

We present an efficient quantum key distribution protocol with a certain entangled state to solve a special cryptographic task. Also, we provide a proof of security of this protocol by generalizing the proof of modified of Lo-Chau scheme. Based on this two-user scheme, a quantum cryptography network protocol is proposed without any quantum memory.

A simple, robust and efficient high-order accurate shock-capturing scheme for compressible flows: Towards minimalism

NASA Astrophysics Data System (ADS)

Ohwada, Taku; Shibata, Yuki; Kato, Takuma; Nakamura, Taichi

2018-06-01

Developed is a high-order accurate shock-capturing scheme for the compressible Euler/Navier-Stokes equations; the formal accuracy is 5th order in space and 4th order in time. The performance and efficiency of the scheme are validated in various numerical tests. The main ingredients of the scheme are nothing special; they are variants of the standard numerical flux, MUSCL, the usual Lagrange's polynomial and the conventional Runge-Kutta method. The scheme can compute a boundary layer accurately with a rational resolution and capture a stationary contact discontinuity sharply without inner points. And yet it is endowed with high resistance against shock anomalies (carbuncle phenomenon, post-shock oscillations, etc.). A good balance between high robustness and low dissipation is achieved by blending three types of numerical fluxes according to physical situation in an intuitively easy-to-understand way. The performance of the scheme is largely comparable to that of WENO5-Rusanov, while its computational cost is 30-40% less than of that of the advanced scheme.

An Energy Efficient Mutual Authentication and Key Agreement Scheme Preserving Anonymity for Wireless Sensor Networks.

PubMed

Lu, Yanrong; Li, Lixiang; Peng, Haipeng; Yang, Yixian

2016-06-08

WSNs (Wireless sensor networks) are nowadays viewed as a vital portion of the IoTs (Internet of Things). Security is a significant issue in WSNs, especially in resource-constrained environments. AKA (Authentication and key agreement) enhances the security of WSNs against adversaries attempting to get sensitive sensor data. Various AKA schemes have been developed for verifying the legitimate users of a WSN. Firstly, we scrutinize Amin-Biswas's currently scheme and demonstrate the major security loopholes in their works. Next, we propose a lightweight AKA scheme, using symmetric key cryptography based on smart card, which is resilient against all well known security attacks. Furthermore, we prove the scheme accomplishes mutual handshake and session key agreement property securely between the participates involved under BAN (Burrows, Abadi and Needham) logic. Moreover, formal security analysis and simulations are also conducted using AVISPA(Automated Validation of Internet Security Protocols and Applications) to show that our scheme is secure against active and passive attacks. Additionally, performance analysis shows that our proposed scheme is secure and efficient to apply for resource-constrained WSNs.

An Energy Efficient Mutual Authentication and Key Agreement Scheme Preserving Anonymity for Wireless Sensor Networks

PubMed Central

Lu, Yanrong; Li, Lixiang; Peng, Haipeng; Yang, Yixian

2016-01-01

WSNs (Wireless sensor networks) are nowadays viewed as a vital portion of the IoTs (Internet of Things). Security is a significant issue in WSNs, especially in resource-constrained environments. AKA (Authentication and key agreement) enhances the security of WSNs against adversaries attempting to get sensitive sensor data. Various AKA schemes have been developed for verifying the legitimate users of a WSN. Firstly, we scrutinize Amin-Biswas’s currently scheme and demonstrate the major security loopholes in their works. Next, we propose a lightweight AKA scheme, using symmetric key cryptography based on smart card, which is resilient against all well known security attacks. Furthermore, we prove the scheme accomplishes mutual handshake and session key agreement property securely between the participates involved under BAN (Burrows, Abadi and Needham) logic. Moreover, formal security analysis and simulations are also conducted using AVISPA(Automated Validation of Internet Security Protocols and Applications) to show that our scheme is secure against active and passive attacks. Additionally, performance analysis shows that our proposed scheme is secure and efficient to apply for resource-constrained WSNs. PMID:27338382

Virtual optical network mapping and core allocation in elastic optical networks using multi-core fibers

NASA Astrophysics Data System (ADS)

Xuan, Hejun; Wang, Yuping; Xu, Zhanqi; Hao, Shanshan; Wang, Xiaoli

2017-11-01

Virtualization technology can greatly improve the efficiency of the networks by allowing the virtual optical networks to share the resources of the physical networks. However, it will face some challenges, such as finding the efficient strategies for virtual nodes mapping, virtual links mapping and spectrum assignment. It is even more complex and challenging when the physical elastic optical networks using multi-core fibers. To tackle these challenges, we establish a constrained optimization model to determine the optimal schemes of optical network mapping, core allocation and spectrum assignment. To solve the model efficiently, tailor-made encoding scheme, crossover and mutation operators are designed. Based on these, an efficient genetic algorithm is proposed to obtain the optimal schemes of the virtual nodes mapping, virtual links mapping, core allocation. The simulation experiments are conducted on three widely used networks, and the experimental results show the effectiveness of the proposed model and algorithm.

Experimental demonstration of selective quantum process tomography on an NMR quantum information processor

NASA Astrophysics Data System (ADS)

Gaikwad, Akshay; Rehal, Diksha; Singh, Amandeep; Arvind, Dorai, Kavita

2018-02-01

We present the NMR implementation of a scheme for selective and efficient quantum process tomography without ancilla. We generalize this scheme such that it can be implemented efficiently using only a set of measurements involving product operators. The method allows us to estimate any element of the quantum process matrix to a desired precision, provided a set of quantum states can be prepared efficiently. Our modified technique requires fewer experimental resources as compared to the standard implementation of selective and efficient quantum process tomography, as it exploits the special nature of NMR measurements to allow us to compute specific elements of the process matrix by a restrictive set of subsystem measurements. To demonstrate the efficacy of our scheme, we experimentally tomograph the processes corresponding to "no operation," a controlled-NOT (CNOT), and a controlled-Hadamard gate on a two-qubit NMR quantum information processor, with high fidelities.

Efficient and Provable Secure Pairing-Free Security-Mediated Identity-Based Identification Schemes

PubMed Central

Chin, Ji-Jian; Tan, Syh-Yuan; Heng, Swee-Huay; Phan, Raphael C.-W.

2014-01-01

Security-mediated cryptography was first introduced by Boneh et al. in 2001. The main motivation behind security-mediated cryptography was the capability to allow instant revocation of a user's secret key by necessitating the cooperation of a security mediator in any given transaction. Subsequently in 2003, Boneh et al. showed how to convert a RSA-based security-mediated encryption scheme from a traditional public key setting to an identity-based one, where certificates would no longer be required. Following these two pioneering papers, other cryptographic primitives that utilize a security-mediated approach began to surface. However, the security-mediated identity-based identification scheme (SM-IBI) was not introduced until Chin et al. in 2013 with a scheme built on bilinear pairings. In this paper, we improve on the efficiency results for SM-IBI schemes by proposing two schemes that are pairing-free and are based on well-studied complexity assumptions: the RSA and discrete logarithm assumptions. PMID:25207333

Efficient and provable secure pairing-free security-mediated identity-based identification schemes.

PubMed

Chin, Ji-Jian; Tan, Syh-Yuan; Heng, Swee-Huay; Phan, Raphael C-W

2014-01-01

Security-mediated cryptography was first introduced by Boneh et al. in 2001. The main motivation behind security-mediated cryptography was the capability to allow instant revocation of a user's secret key by necessitating the cooperation of a security mediator in any given transaction. Subsequently in 2003, Boneh et al. showed how to convert a RSA-based security-mediated encryption scheme from a traditional public key setting to an identity-based one, where certificates would no longer be required. Following these two pioneering papers, other cryptographic primitives that utilize a security-mediated approach began to surface. However, the security-mediated identity-based identification scheme (SM-IBI) was not introduced until Chin et al. in 2013 with a scheme built on bilinear pairings. In this paper, we improve on the efficiency results for SM-IBI schemes by proposing two schemes that are pairing-free and are based on well-studied complexity assumptions: the RSA and discrete logarithm assumptions.

Efficient bit sifting scheme of post-processing in quantum key distribution

NASA Astrophysics Data System (ADS)

Li, Qiong; Le, Dan; Wu, Xianyan; Niu, Xiamu; Guo, Hong

2015-10-01

Bit sifting is an important step in the post-processing of quantum key distribution (QKD). Its function is to sift out the undetected original keys. The communication traffic of bit sifting has essential impact on the net secure key rate of a practical QKD system. In this paper, an efficient bit sifting scheme is presented, of which the core is a lossless source coding algorithm. Both theoretical analysis and experimental results demonstrate that the performance of the scheme is approaching the Shannon limit. The proposed scheme can greatly decrease the communication traffic of the post-processing of a QKD system, which means the proposed scheme can decrease the secure key consumption for classical channel authentication and increase the net secure key rate of the QKD system, as demonstrated by analyzing the improvement on the net secure key rate. Meanwhile, some recommendations on the application of the proposed scheme to some representative practical QKD systems are also provided.

Enhancement of the Open National Combustion Code (OpenNCC) and Initial Simulation of Energy Efficient Engine Combustor

NASA Technical Reports Server (NTRS)

Miki, Kenji; Moder, Jeff; Liou, Meng-Sing

2016-01-01

In this paper, we present the recent enhancement of the Open National Combustion Code (OpenNCC) and apply the OpenNCC to model a realistic combustor configuration (Energy Efficient Engine (E3)). First, we perform a series of validation tests for the newly-implemented advection upstream splitting method (AUSM) and the extended version of the AUSM-family schemes (AUSM+-up). Compared with the analytical/experimental data of the validation tests, we achieved good agreement. In the steady-state E3 cold flow results using the Reynolds-averaged Navier-Stokes(RANS), we find a noticeable difference in the flow fields calculated by the two different numerical schemes, the standard Jameson- Schmidt-Turkel (JST) scheme and the AUSM scheme. The main differences are that the AUSM scheme is less numerical dissipative and it predicts much stronger reverse flow in the recirculation zone. This study indicates that two schemes could show different flame-holding predictions and overall flame structures.

All-optical OFDM network coding scheme for all-optical virtual private communication in PON

NASA Astrophysics Data System (ADS)

Li, Lijun; Gu, Rentao; Ji, Yuefeng; Bai, Lin; Huang, Zhitong

2014-03-01

A novel optical orthogonal frequency division multiplexing (OFDM) network coding scheme is proposed over passive optical network (PON) system. The proposed scheme for all-optical virtual private network (VPN) does not only improve transmission efficiency, but also realize full-duplex communication mode in a single fiber. Compared with the traditional all-optical VPN architectures, the all-optical OFDM network coding scheme can support higher speed, more flexible bandwidth allocation, and higher spectrum efficiency. In order to reduce the difficulty of alignment for encoding operation between inter-communication traffic, the width of OFDM subcarrier pulse is stretched in our proposed scheme. The feasibility of all-optical OFDM network coding scheme for VPN is verified, and the relevant simulation results show that the full-duplex inter-communication traffic stream can be transmitted successfully. Furthermore, the tolerance of misalignment existing in inter-ONUs traffic is investigated and analyzed for all-optical encoding operation, and the difficulty of pulse alignment is proved to be lower.

An Enhanced Lightweight Anonymous Authentication Scheme for a Scalable Localization Roaming Service in Wireless Sensor Networks.

PubMed

Chung, Youngseok; Choi, Seokjin; Lee, Youngsook; Park, Namje; Won, Dongho

2016-10-07

More security concerns and complicated requirements arise in wireless sensor networks than in wired networks, due to the vulnerability caused by their openness. To address this vulnerability, anonymous authentication is an essential security mechanism for preserving privacy and providing security. Over recent years, various anonymous authentication schemes have been proposed. Most of them reveal both strengths and weaknesses in terms of security and efficiency. Recently, Farash et al. proposed a lightweight anonymous authentication scheme in ubiquitous networks, which remedies the security faults of previous schemes. However, their scheme still suffers from certain weaknesses. In this paper, we prove that Farash et al.'s scheme fails to provide anonymity, authentication, or password replacement. In addition, we propose an enhanced scheme that provides efficiency, as well as anonymity and security. Considering the limited capability of sensor nodes, we utilize only low-cost functions, such as one-way hash functions and bit-wise exclusive-OR operations. The security and lightness of the proposed scheme mean that it can be applied to roaming service in localized domains of wireless sensor networks, to provide anonymous authentication of sensor nodes.

An Improved and Secure Anonymous Biometric-Based User Authentication with Key Agreement Scheme for the Integrated EPR Information System.

PubMed

Jung, Jaewook; Kang, Dongwoo; Lee, Donghoon; Won, Dongho

2017-01-01

Nowadays, many hospitals and medical institutes employ an authentication protocol within electronic patient records (EPR) services in order to provide protected electronic transactions in e-medicine systems. In order to establish efficient and robust health care services, numerous studies have been carried out on authentication protocols. Recently, Li et al. proposed a user authenticated key agreement scheme according to EPR information systems, arguing that their scheme is able to resist various types of attacks and preserve diverse security properties. However, this scheme possesses critical vulnerabilities. First, the scheme cannot prevent off-line password guessing attacks and server spoofing attack, and cannot preserve user identity. Second, there is no password verification process with the failure to identify the correct password at the beginning of the login phase. Third, the mechanism of password change is incompetent, in that it induces inefficient communication in communicating with the server to change a user password. Therefore, we suggest an upgraded version of the user authenticated key agreement scheme that provides enhanced security. Our security and performance analysis shows that compared to other related schemes, our scheme not only improves the security level, but also ensures efficiency.

An Enhanced Lightweight Anonymous Authentication Scheme for a Scalable Localization Roaming Service in Wireless Sensor Networks

PubMed Central

Chung, Youngseok; Choi, Seokjin; Lee, Youngsook; Park, Namje; Won, Dongho

2016-01-01

More security concerns and complicated requirements arise in wireless sensor networks than in wired networks, due to the vulnerability caused by their openness. To address this vulnerability, anonymous authentication is an essential security mechanism for preserving privacy and providing security. Over recent years, various anonymous authentication schemes have been proposed. Most of them reveal both strengths and weaknesses in terms of security and efficiency. Recently, Farash et al. proposed a lightweight anonymous authentication scheme in ubiquitous networks, which remedies the security faults of previous schemes. However, their scheme still suffers from certain weaknesses. In this paper, we prove that Farash et al.’s scheme fails to provide anonymity, authentication, or password replacement. In addition, we propose an enhanced scheme that provides efficiency, as well as anonymity and security. Considering the limited capability of sensor nodes, we utilize only low-cost functions, such as one-way hash functions and bit-wise exclusive-OR operations. The security and lightness of the proposed scheme mean that it can be applied to roaming service in localized domains of wireless sensor networks, to provide anonymous authentication of sensor nodes. PMID:27739417

An Improved and Secure Anonymous Biometric-Based User Authentication with Key Agreement Scheme for the Integrated EPR Information System

PubMed Central

Kang, Dongwoo; Lee, Donghoon; Won, Dongho

2017-01-01

Nowadays, many hospitals and medical institutes employ an authentication protocol within electronic patient records (EPR) services in order to provide protected electronic transactions in e-medicine systems. In order to establish efficient and robust health care services, numerous studies have been carried out on authentication protocols. Recently, Li et al. proposed a user authenticated key agreement scheme according to EPR information systems, arguing that their scheme is able to resist various types of attacks and preserve diverse security properties. However, this scheme possesses critical vulnerabilities. First, the scheme cannot prevent off-line password guessing attacks and server spoofing attack, and cannot preserve user identity. Second, there is no password verification process with the failure to identify the correct password at the beginning of the login phase. Third, the mechanism of password change is incompetent, in that it induces inefficient communication in communicating with the server to change a user password. Therefore, we suggest an upgraded version of the user authenticated key agreement scheme that provides enhanced security. Our security and performance analysis shows that compared to other related schemes, our scheme not only improves the security level, but also ensures efficiency. PMID:28046075

Chemical Vapor Deposition of Atomically-Thin Molybdenum Disulfide (MoS2)

DTIC Science & Technology

2015-03-01

of the system . All pseudopotentials were tested and resulted in calculated parameters that were in good agreement with previous results. The...UNCLASSIFIED Approved for public release; distribution is unlimited. 7 BIBLIOGRAPHY Soler , J.M., Artacho, E., Gale, J.D., Garcia, A., Junquera, J

A secure chaotic maps and smart cards based password authentication and key agreement scheme with user anonymity for telecare medicine information systems.

PubMed

Li, Chun-Ta; Lee, Cheng-Chi; Weng, Chi-Yao

2014-09-01

Telecare medicine information system (TMIS) is widely used for providing a convenient and efficient communicating platform between patients at home and physicians at medical centers or home health care (HHC) organizations. To ensure patient privacy, in 2013, Hao et al. proposed a chaotic map based authentication scheme with user anonymity for TMIS. Later, Lee showed that Hao et al.'s scheme is in no provision for providing fairness in session key establishment and gave an efficient user authentication and key agreement scheme using smart cards, in which only few hashing and Chebyshev chaotic map operations are required. In addition, Jiang et al. discussed that Hao et al.'s scheme can not resist stolen smart card attack and they further presented an improved scheme which attempts to repair the security pitfalls found in Hao et al.'s scheme. In this paper, we found that both Lee's and Jiang et al.'s authentication schemes have a serious security problem in that a registered user's secret parameters may be intentionally exposed to many non-registered users and this problem causing the service misuse attack. Therefore, we propose a slight modification on Lee's scheme to prevent the shortcomings. Compared with previous schemes, our improved scheme not only inherits the advantages of Lee's and Jiang et al.'s authentication schemes for TMIS but also remedies the serious security weakness of not being able to withstand service misuse attack.

Ancient numerical daemons of conceptual hydrological modeling: 1. Fidelity and efficiency of time stepping schemes

NASA Astrophysics Data System (ADS)

Clark, Martyn P.; Kavetski, Dmitri

2010-10-01

A major neglected weakness of many current hydrological models is the numerical method used to solve the governing model equations. This paper thoroughly evaluates several classes of time stepping schemes in terms of numerical reliability and computational efficiency in the context of conceptual hydrological modeling. Numerical experiments are carried out using 8 distinct time stepping algorithms and 6 different conceptual rainfall-runoff models, applied in a densely gauged experimental catchment, as well as in 12 basins with diverse physical and hydroclimatic characteristics. Results show that, over vast regions of the parameter space, the numerical errors of fixed-step explicit schemes commonly used in hydrology routinely dwarf the structural errors of the model conceptualization. This substantially degrades model predictions, but also, disturbingly, generates fortuitously adequate performance for parameter sets where numerical errors compensate for model structural errors. Simply running fixed-step explicit schemes with shorter time steps provides a poor balance between accuracy and efficiency: in some cases daily-step adaptive explicit schemes with moderate error tolerances achieved comparable or higher accuracy than 15 min fixed-step explicit approximations but were nearly 10 times more efficient. From the range of simple time stepping schemes investigated in this work, the fixed-step implicit Euler method and the adaptive explicit Heun method emerge as good practical choices for the majority of simulation scenarios. In combination with the companion paper, where impacts on model analysis, interpretation, and prediction are assessed, this two-part study vividly highlights the impact of numerical errors on critical performance aspects of conceptual hydrological models and provides practical guidelines for robust numerical implementation.

SIEST-A-RT: a study of vacancy diffusion in crystalline silicon using a local-basis first-principle (SIESTA) activation technique (ART).

NASA Astrophysics Data System (ADS)

El Mellouhi, Fedwa; Mousseau, Normand; Ordejón, Pablo

2003-03-01

We report on a first-principle study of vacancy-induced self-diffusion in crystalline silicon. Our simulations are performed on supercells containing 63 and 215 atoms. We generate the diffusion paths using the activation-relaxation technique (ART) [1], which can sample efficiently the energy landscape of complex systems. The forces and energy are evaluated using SIESTA [2], a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible numerical linear combination of atomic orbitals basis set. Combining these two methods allows us to identify diffusion paths that would not be reachable with this degree of accuracy, using other methods. After a full relaxation of the neutral vacancy, we proceed to search for local diffusion paths. We identify various mechanisms like the formation of the four fold coordinated defect, and the recombination of dangling bonds by WWW process. The diffusion of the vacancy proceeds by hops to first nearest neighbor with an energy barrier of 0.69 eV. This work is funded in part by NSERC and NATEQ. NM is a Cottrell Scholar of the Research Corporation. [1] G. T. Barkema and N. Mousseau, Event-based relaxation of continuous disordered systems, Phys. Rev. Lett. 77, 4358 (1996); N. Mousseau and G. T. Barkema, Traveling through potential energy landscapes of disordered materials: ART, Phys. Rev. E 57, 2419 (1998). [2] Density functional method for very large systems with LCAO basis sets D. Sánchez-Portal, P. Ordejón, E. Artacho and J. M. Soler, Int. J. Quant. Chem. 65, 453 (1997).

Vadose zone flow convergence test suite

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

Butcher, B. T.

Performance Assessment (PA) simulations for engineered disposal systems at the Savannah River Site involve highly contrasting materials and moisture conditions at and near saturation. These conditions cause severe convergence difficulties that typically result in unacceptable convergence or long simulation times or excessive analyst effort. Adequate convergence is usually achieved in a trial-anderror manner by applying under-relaxation to the Saturation or Pressure variable, in a series of everdecreasing RELAxation values. SRNL would like a more efficient scheme implemented inside PORFLOW to achieve flow convergence in a more reliable and efficient manner. To this end, a suite of test problems that illustratemore » these convergence problems is provided to facilitate diagnosis and development of an improved convergence strategy. The attached files are being transmitted to you describing the test problem and proposed resolution.« less

Efficient methods for joint estimation of multiple fundamental frequencies in music signals

NASA Astrophysics Data System (ADS)

Pertusa, Antonio; Iñesta, José M.

2012-12-01

This study presents efficient techniques for multiple fundamental frequency estimation in music signals. The proposed methodology can infer harmonic patterns from a mixture considering interactions with other sources and evaluate them in a joint estimation scheme. For this purpose, a set of fundamental frequency candidates are first selected at each frame, and several hypothetical combinations of them are generated. Combinations are independently evaluated, and the most likely is selected taking into account the intensity and spectral smoothness of its inferred patterns. The method is extended considering adjacent frames in order to smooth the detection in time, and a pitch tracking stage is finally performed to increase the temporal coherence. The proposed algorithms were evaluated in MIREX contests yielding state of the art results with a very low computational burden.

Application of an efficient hybrid scheme for aeroelastic analysis of advanced propellers

NASA Technical Reports Server (NTRS)

Srivastava, R.; Sankar, N. L.; Reddy, T. S. R.; Huff, D. L.

1989-01-01

An efficient 3-D hybrid scheme is applied for solving Euler equations to analyze advanced propellers. The scheme treats the spanwise direction semi-explicitly and the other two directions implicitly, without affecting the accuracy, as compared to a fully implicit scheme. This leads to a reduction in computer time and memory requirement. The calculated power coefficients for two advanced propellers, SR3 and SR7L, and various advanced ratios showed good correlation with experiment. Spanwise distribution of elemental power coefficient and steady pressure coefficient differences also showed good agreement with experiment. A study of the effect of structural flexibility on the performance of the advanced propellers showed that structural deformation due to centrifugal and aero loading should be included for better correlation.

Chain-Based Communication in Cylindrical Underwater Wireless Sensor Networks

PubMed Central

Javaid, Nadeem; Jafri, Mohsin Raza; Khan, Zahoor Ali; Alrajeh, Nabil; Imran, Muhammad; Vasilakos, Athanasios

2015-01-01

Appropriate network design is very significant for Underwater Wireless Sensor Networks (UWSNs). Application-oriented UWSNs are planned to achieve certain objectives. Therefore, there is always a demand for efficient data routing schemes, which can fulfill certain requirements of application-oriented UWSNs. These networks can be of any shape, i.e., rectangular, cylindrical or square. In this paper, we propose chain-based routing schemes for application-oriented cylindrical networks and also formulate mathematical models to find a global optimum path for data transmission. In the first scheme, we devise four interconnected chains of sensor nodes to perform data communication. In the second scheme, we propose routing scheme in which two chains of sensor nodes are interconnected, whereas in third scheme single-chain based routing is done in cylindrical networks. After finding local optimum paths in separate chains, we find global optimum paths through their interconnection. Moreover, we develop a computational model for the analysis of end-to-end delay. We compare the performance of the above three proposed schemes with that of Power Efficient Gathering System in Sensor Information Systems (PEGASIS) and Congestion adjusted PEGASIS (C-PEGASIS). Simulation results show that our proposed 4-chain based scheme performs better than the other selected schemes in terms of network lifetime, end-to-end delay, path loss, transmission loss, and packet sending rate. PMID:25658394

Spectrum efficient distance-adaptive paths for fixed and fixed-alternate routing in elastic optical networks

NASA Astrophysics Data System (ADS)

Agrawal, Anuj; Bhatia, Vimal; Prakash, Shashi

2018-01-01

Efficient utilization of spectrum is a key concern in the soon to be deployed elastic optical networks (EONs). To perform routing in EONs, various fixed routing (FR), and fixed-alternate routing (FAR) schemes are ubiquitously used. FR, and FAR schemes calculate a fixed route, and a prioritized list of a number of alternate routes, respectively, between different pairs of origin o and target t nodes in the network. The route calculation performed using FR and FAR schemes is predominantly based on either the physical distance, known as k -shortest paths (KSP), or on the hop count (HC). For survivable optical networks, FAR usually calculates link-disjoint (LD) paths. These conventional routing schemes have been efficiently used for decades in communication networks. However, in this paper, it has been demonstrated that these commonly used routing schemes cannot utilize the network spectral resources optimally in the newly introduced EONs. Thus, we propose a new routing scheme for EON, namely, k -distance adaptive paths (KDAP) that efficiently utilizes the benefit of distance-adaptive modulation, and bit rate-adaptive superchannel capability inherited by EON to improve spectrum utilization. In the proposed KDAP, routes are found and prioritized on the basis of bit rate, distance, spectrum granularity, and the number of links used for a particular route. To evaluate the performance of KSP, HC, LD, and the proposed KDAP, simulations have been performed for three different sized networks, namely, 7-node test network (TEST7), NSFNET, and 24-node US backbone network (UBN24). We comprehensively assess the performance of various conventional, and the proposed routing schemes by solving both the RSA and the dual RSA problems under homogeneous and heterogeneous traffic requirements. Simulation results demonstrate that there is a variation amongst the performance of KSP, HC, and LD, depending on the o - t pair, and the network topology and its connectivity. However, the proposed KDAP always performs better for all the considered networks and traffic scenarios, as compared to the conventional routing schemes, namely, KSP, HC, and LD. The proposed KDAP achieves up to 60 % , and 10.46 % improvement in terms of spectrum utilization, and resource utilization ratio, respectively, over the conventional routing schemes.

Privacy-Preserving Location-Based Service Scheme for Mobile Sensing Data.

PubMed

Xie, Qingqing; Wang, Liangmin

2016-11-25

With the wide use of mobile sensing application, more and more location-embedded data are collected and stored in mobile clouds, such as iCloud, Samsung cloud, etc. Using these data, the cloud service provider (CSP) can provide location-based service (LBS) for users. However, the mobile cloud is untrustworthy. The privacy concerns force the sensitive locations to be stored on the mobile cloud in an encrypted form. However, this brings a great challenge to utilize these data to provide efficient LBS. To solve this problem, we propose a privacy-preserving LBS scheme for mobile sensing data, based on the RSA (for Rivest, Shamir and Adleman) algorithm and ciphertext policy attribute-based encryption (CP-ABE) scheme. The mobile cloud can perform location distance computing and comparison efficiently for authorized users, without location privacy leakage. In the end, theoretical security analysis and experimental evaluation demonstrate that our scheme is secure against the chosen plaintext attack (CPA) and efficient enough for practical applications in terms of user side computation overhead.

Privacy-Preserving Location-Based Service Scheme for Mobile Sensing Data †

PubMed Central

Xie, Qingqing; Wang, Liangmin

2016-01-01

With the wide use of mobile sensing application, more and more location-embedded data are collected and stored in mobile clouds, such as iCloud, Samsung cloud, etc. Using these data, the cloud service provider (CSP) can provide location-based service (LBS) for users. However, the mobile cloud is untrustworthy. The privacy concerns force the sensitive locations to be stored on the mobile cloud in an encrypted form. However, this brings a great challenge to utilize these data to provide efficient LBS. To solve this problem, we propose a privacy-preserving LBS scheme for mobile sensing data, based on the RSA (for Rivest, Shamir and Adleman) algorithm and ciphertext policy attribute-based encryption (CP-ABE) scheme. The mobile cloud can perform location distance computing and comparison efficiently for authorized users, without location privacy leakage. In the end, theoretical security analysis and experimental evaluation demonstrate that our scheme is secure against the chosen plaintext attack (CPA) and efficient enough for practical applications in terms of user side computation overhead. PMID:27897984

Towards Flange-to-Flange Turbopump Simulations for Liquid Rocket Engines

NASA Technical Reports Server (NTRS)

Kiris, Cetin; Williams, Robert

2000-01-01

The primary objective of this research is to support the design of liquid rocket systems for the Advanced Space Transportation System. Since the space launch systems in the near future are likely to rely on liquid rocket engines, increasing the efficiency and reliability of the engine components is an important task. One of the major problems in the liquid rocket engine is to understand fluid dynamics of fuel and oxidizer flows from the fuel tank to plume. Understanding the flow through the entire turbopump geometry through numerical simulation will be of significant value toward design. This will help to improve safety of future space missions. One of the milestones of this effort is to develop, apply and demonstrate the capability and accuracy of 3D CFD methods as efficient design analysis tools on high performance computer platforms. The development of the MPI and MLP versions of the INS3D code is currently underway. The serial version of INS3D code is a multidimensional incompressible Navier-Stokes solver based on overset grid technology. INS3D-MPI is based on the explicit massage-passing interface across processors and is primarily suited for distributed memory systems. INS3D-MLP is based on multi-level parallel method and is suitable for distributed-shared memory systems. For the entire turbopump simulations, moving boundary capability and an efficient time-accurate integration methods are build in the flow solver. To handle the geometric complexity and moving boundary problems, overset grid scheme is incorporated with the solver that new connectivity data will be obtained at each time step. The Chimera overlapped grid scheme allows subdomains move relative to each other, and provides a great flexibility when the boundary movement creates large displacements. The performance of the two time integration schemes for time-accurate computations is investigated. For an unsteady flow which requires small physical time step, the pressure projection method was found to be computationally efficient since it does not require any subiterations procedure. It was observed that the artificial compressibility method requires a fast convergence scheme at each physical time step in order to satisfy incompressibility condition. This was obtained by using a GMRES-ILU(0) solver in our computations. When a line-relaxation scheme was used, the time accuracy was degraded and time-accurate computations became very expensive. The current geometry for the LOX boost turbopump has various rotating and stationary components, such as inducer, stators, kicker, hydrolic turbine, where the flow is extremely unsteady. Figure 1 shows the geometry and computed surface pressure of the inducer. The inducer and the hydrolic turbine rotate in different rotational speed.

An Efficient Offloading Scheme For MEC System Considering Delay and Energy Consumption

NASA Astrophysics Data System (ADS)

Sun, Yanhua; Hao, Zhe; Zhang, Yanhua

2018-01-01

With the increasing numbers of mobile devices, mobile edge computing (MEC) which provides cloud computing capabilities proximate to mobile devices in 5G networks has been envisioned as a promising paradigm to enhance users experience. In this paper, we investigate a joint consideration of delay and energy consumption offloading scheme (JCDE) for MEC system in 5G heterogeneous networks. An optimization is formulated to minimize the delay as well as energy consumption of the offloading system, which the delay and energy consumption of transmitting and calculating tasks are taken into account. We adopt an iterative greedy algorithm to solve the optimization problem. Furthermore, simulations were carried out to validate the utility and effectiveness of our proposed scheme. The effect of parameter variations on the system is analysed as well. Numerical results demonstrate delay and energy efficiency promotion of our proposed scheme compared with another paper’s scheme.

A secure and efficient authentication and key agreement scheme based on ECC for telecare medicine information systems.

PubMed

Xu, Xin; Zhu, Ping; Wen, Qiaoyan; Jin, Zhengping; Zhang, Hua; He, Lian

2014-01-01

In the field of the Telecare Medicine Information System, recent researches have focused on consummating more convenient and secure healthcare delivery services for patients. In order to protect the sensitive information, various attempts such as access control have been proposed to safeguard patients' privacy in this system. However, these schemes suffered from some certain security defects and had costly consumption, which were not suitable for the telecare medicine information system. In this paper, based on the elliptic curve cryptography, we propose a secure and efficient two-factor mutual authentication and key agreement scheme to reduce the computational cost. Such a scheme enables to provide the patient anonymity by employing the dynamic identity. Compared with other related protocols, the security analysis and performance evaluation show that our scheme overcomes some well-known attacks and has a better performance in the telecare medicine information system.

Efficient Network Coding-Based Loss Recovery for Reliable Multicast in Wireless Networks

NASA Astrophysics Data System (ADS)

Chi, Kaikai; Jiang, Xiaohong; Ye, Baoliu; Horiguchi, Susumu

Recently, network coding has been applied to the loss recovery of reliable multicast in wireless networks [19], where multiple lost packets are XOR-ed together as one packet and forwarded via single retransmission, resulting in a significant reduction of bandwidth consumption. In this paper, we first prove that maximizing the number of lost packets for XOR-ing, which is the key part of the available network coding-based reliable multicast schemes, is actually a complex NP-complete problem. To address this limitation, we then propose an efficient heuristic algorithm for finding an approximately optimal solution of this optimization problem. Furthermore, we show that the packet coding principle of maximizing the number of lost packets for XOR-ing sometimes cannot fully exploit the potential coding opportunities, and we then further propose new heuristic-based schemes with a new coding principle. Simulation results demonstrate that the heuristic-based schemes have very low computational complexity and can achieve almost the same transmission efficiency as the current coding-based high-complexity schemes. Furthermore, the heuristic-based schemes with the new coding principle not only have very low complexity, but also slightly outperform the current high-complexity ones.

Demonstration of spatial-light-modulation-based four-wave mixing in cold atoms

NASA Astrophysics Data System (ADS)

Juo, Jz-Yuan; Lin, Jia-Kang; Cheng, Chin-Yao; Liu, Zi-Yu; Yu, Ite A.; Chen, Yong-Fan

2018-05-01

Long-distance quantum optical communications usually require efficient wave-mixing processes to convert the wavelengths of single photons. Many quantum applications based on electromagnetically induced transparency (EIT) have been proposed and demonstrated at the single-photon level, such as quantum memories, all-optical transistors, and cross-phase modulations. However, EIT-based four-wave mixing (FWM) in a resonant double-Λ configuration has a maximum conversion efficiency (CE) of 25% because of absorptive loss due to spontaneous emission. An improved scheme using spatially modulated intensities of two control fields has been theoretically proposed to overcome this conversion limit. In this study, we first demonstrate wavelength conversion from 780 to 795 nm with a 43% CE by using this scheme at an optical density (OD) of 19 in cold 87Rb atoms. According to the theoretical model, the CE in the proposed scheme can further increase to 96% at an OD of 240 under ideal conditions, thereby attaining an identical CE to that of the previous nonresonant double-Λ scheme at half the OD. This spatial-light-modulation-based FWM scheme can achieve a near-unity CE, thus providing an easy method of implementing an efficient quantum wavelength converter for all-optical quantum information processing.

Hybrid estimation of complex systems.

PubMed

Hofbaur, Michael W; Williams, Brian C

2004-10-01

Modern automated systems evolve both continuously and discretely, and hence require estimation techniques that go well beyond the capability of a typical Kalman Filter. Multiple model (MM) estimation schemes track these system evolutions by applying a bank of filters, one for each discrete system mode. Modern systems, however, are often composed of many interconnected components that exhibit rich behaviors, due to complex, system-wide interactions. Modeling these systems leads to complex stochastic hybrid models that capture the large number of operational and failure modes. This large number of modes makes a typical MM estimation approach infeasible for online estimation. This paper analyzes the shortcomings of MM estimation, and then introduces an alternative hybrid estimation scheme that can efficiently estimate complex systems with large number of modes. It utilizes search techniques from the toolkit of model-based reasoning in order to focus the estimation on the set of most likely modes, without missing symptoms that might be hidden amongst the system noise. In addition, we present a novel approach to hybrid estimation in the presence of unknown behavioral modes. This leads to an overall hybrid estimation scheme for complex systems that robustly copes with unforeseen situations in a degraded, but fail-safe manner.

A Quantum Proxy Signature Scheme Based on Genuine Five-qubit Entangled State

NASA Astrophysics Data System (ADS)

Cao, Hai-Jing; Huang, Jun; Yu, Yao-Feng; Jiang, Xiu-Li

2014-09-01

In this paper a very efficient and secure proxy signature scheme is proposed. It is based on controlled quantum teleportation. Genuine five-qubit entangled state functions as quantum channel. The scheme uses the physical characteristics of quantum mechanics to implement delegation, signature and verification. Quantum key distribution and one-time pad are adopted in our scheme, which could guarantee not only the unconditional security of the scheme but also the anonymity of the messages owner.

Higher Order Time Integration Schemes for the Unsteady Navier-Stokes Equations on Unstructured Meshes

NASA Technical Reports Server (NTRS)

Jothiprasad, Giridhar; Mavriplis, Dimitri J.; Caughey, David A.

2002-01-01

The rapid increase in available computational power over the last decade has enabled higher resolution flow simulations and more widespread use of unstructured grid methods for complex geometries. While much of this effort has been focused on steady-state calculations in the aerodynamics community, the need to accurately predict off-design conditions, which may involve substantial amounts of flow separation, points to the need to efficiently simulate unsteady flow fields. Accurate unsteady flow simulations can easily require several orders of magnitude more computational effort than a corresponding steady-state simulation. For this reason, techniques for improving the efficiency of unsteady flow simulations are required in order to make such calculations feasible in the foreseeable future. The purpose of this work is to investigate possible reductions in computer time due to the choice of an efficient time-integration scheme from a series of schemes differing in the order of time-accuracy, and by the use of more efficient techniques to solve the nonlinear equations which arise while using implicit time-integration schemes. This investigation is carried out in the context of a two-dimensional unstructured mesh laminar Navier-Stokes solver.

Energy Efficient Cluster Based Scheduling Scheme for Wireless Sensor Networks

PubMed Central

Srie Vidhya Janani, E.; Ganesh Kumar, P.

2015-01-01

The energy utilization of sensor nodes in large scale wireless sensor network points out the crucial need for scalable and energy efficient clustering protocols. Since sensor nodes usually operate on batteries, the maximum utility of network is greatly dependent on ideal usage of energy leftover in these sensor nodes. In this paper, we propose an Energy Efficient Cluster Based Scheduling Scheme for wireless sensor networks that balances the sensor network lifetime and energy efficiency. In the first phase of our proposed scheme, cluster topology is discovered and cluster head is chosen based on remaining energy level. The cluster head monitors the network energy threshold value to identify the energy drain rate of all its cluster members. In the second phase, scheduling algorithm is presented to allocate time slots to cluster member data packets. Here congestion occurrence is totally avoided. In the third phase, energy consumption model is proposed to maintain maximum residual energy level across the network. Moreover, we also propose a new packet format which is given to all cluster member nodes. The simulation results prove that the proposed scheme greatly contributes to maximum network lifetime, high energy, reduced overhead, and maximum delivery ratio. PMID:26495417

Numerical solution of the Saint-Venant equations by an efficient hybrid finite-volume/finite-difference method

NASA Astrophysics Data System (ADS)

Lai, Wencong; Khan, Abdul A.

2018-04-01

A computationally efficient hybrid finite-volume/finite-difference method is proposed for the numerical solution of Saint-Venant equations in one-dimensional open channel flows. The method adopts a mass-conservative finite volume discretization for the continuity equation and a semi-implicit finite difference discretization for the dynamic-wave momentum equation. The spatial discretization of the convective flux term in the momentum equation employs an upwind scheme and the water-surface gradient term is discretized using three different schemes. The performance of the numerical method is investigated in terms of efficiency and accuracy using various examples, including steady flow over a bump, dam-break flow over wet and dry downstream channels, wetting and drying in a parabolic bowl, and dam-break floods in laboratory physical models. Numerical solutions from the hybrid method are compared with solutions from a finite volume method along with analytic solutions or experimental measurements. Comparisons demonstrates that the hybrid method is efficient, accurate, and robust in modeling various flow scenarios, including subcritical, supercritical, and transcritical flows. In this method, the QUICK scheme for the surface slope discretization is more accurate and less diffusive than the center difference and the weighted average schemes.

A Survey of Image Encryption Algorithms

NASA Astrophysics Data System (ADS)

Kumari, Manju; Gupta, Shailender; Sardana, Pranshul

2017-12-01

Security of data/images is one of the crucial aspects in the gigantic and still expanding domain of digital transfer. Encryption of images is one of the well known mechanisms to preserve confidentiality of images over a reliable unrestricted public media. This medium is vulnerable to attacks and hence efficient encryption algorithms are necessity for secure data transfer. Various techniques have been proposed in literature till date, each have an edge over the other, to catch-up to the ever growing need of security. This paper is an effort to compare the most popular techniques available on the basis of various performance metrics like differential, statistical and quantitative attacks analysis. To measure the efficacy, all the modern and grown-up techniques are implemented in MATLAB-2015. The results show that the chaotic schemes used in the study provide highly scrambled encrypted images having uniform histogram distribution. In addition, the encrypted images provided very less degree of correlation coefficient values in horizontal, vertical and diagonal directions, proving their resistance against statistical attacks. In addition, these schemes are able to resist differential attacks as these showed a high sensitivity for the initial conditions, i.e. pixel and key values. Finally, the schemes provide a large key spacing, hence can resist the brute force attacks, and provided a very less computational time for image encryption/decryption in comparison to other schemes available in literature.

Acceleration of the chemistry solver for modeling DI engine combustion using dynamic adaptive chemistry (DAC) schemes

NASA Astrophysics Data System (ADS)

Shi, Yu; Liang, Long; Ge, Hai-Wen; Reitz, Rolf D.

2010-03-01

Acceleration of the chemistry solver for engine combustion is of much interest due to the fact that in practical engine simulations extensive computational time is spent solving the fuel oxidation and emission formation chemistry. A dynamic adaptive chemistry (DAC) scheme based on a directed relation graph error propagation (DRGEP) method has been applied to study homogeneous charge compression ignition (HCCI) engine combustion with detailed chemistry (over 500 species) previously using an R-value-based breadth-first search (RBFS) algorithm, which significantly reduced computational times (by as much as 30-fold). The present paper extends the use of this on-the-fly kinetic mechanism reduction scheme to model combustion in direct-injection (DI) engines. It was found that the DAC scheme becomes less efficient when applied to DI engine simulations using a kinetic mechanism of relatively small size and the accuracy of the original DAC scheme decreases for conventional non-premixed combustion engine. The present study also focuses on determination of search-initiating species, involvement of the NOx chemistry, selection of a proper error tolerance, as well as treatment of the interaction of chemical heat release and the fuel spray. Both the DAC schemes were integrated into the ERC KIVA-3v2 code, and simulations were conducted to compare the two schemes. In general, the present DAC scheme has better efficiency and similar accuracy compared to the previous DAC scheme. The efficiency depends on the size of the chemical kinetics mechanism used and the engine operating conditions. For cases using a small n-heptane kinetic mechanism of 34 species, 30% of the computational time is saved, and 50% for a larger n-heptane kinetic mechanism of 61 species. The paper also demonstrates that by combining the present DAC scheme with an adaptive multi-grid chemistry (AMC) solver, it is feasible to simulate a direct-injection engine using a detailed n-heptane mechanism with 543 species with practical computer time.

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

Strubbe, David

Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the pseudopotential approximation.

Ab initio calculations of the lattice dynamics of silver halides

NASA Astrophysics Data System (ADS)

Gordienko, A. B.; Kravchenko, N. G.; Sedelnikov, A. N.

2010-12-01

Based on ab initio pseudopotential calculations, the results of investigations of the lattice dynamics of silver halides AgHal (Hal = Cl, Br, I) are presented. Equilibrium lattice parameters, phonon spectra, frequency densities and effective atomic-charge values are obtained for all types of crystals under study.

Aerodynamic design optimization via reduced Hessian SQP with solution refining

NASA Technical Reports Server (NTRS)

Feng, Dan; Pulliam, Thomas H.

1995-01-01

An all-at-once reduced Hessian Successive Quadratic Programming (SQP) scheme has been shown to be efficient for solving aerodynamic design optimization problems with a moderate number of design variables. This paper extends this scheme to allow solution refining. In particular, we introduce a reduced Hessian refining technique that is critical for making a smooth transition of the Hessian information from coarse grids to fine grids. Test results on a nozzle design using quasi-one-dimensional Euler equations show that through solution refining the efficiency and the robustness of the all-at-once reduced Hessian SQP scheme are significantly improved.

Algorithms for elasto-plastic-creep postbuckling

NASA Technical Reports Server (NTRS)

Padovan, J.; Tovichakchaikul, S.

1984-01-01

This paper considers the development of an improved constrained time stepping scheme which can efficiently and stably handle the pre-post-buckling behavior of general structure subject to high temperature environments. Due to the generality of the scheme, the combined influence of elastic-plastic behavior can be handled in addition to time dependent creep effects. This includes structural problems exhibiting indefinite tangent properties. To illustrate the capability of the procedure, several benchmark problems employing finite element analyses are presented. These demonstrate the numerical efficiency and stability of the scheme. Additionally, the potential influence of complex creep histories on the buckling characteristics is considered.

Thin-thick quadrature frequency conversion

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

Eimerl, D.

1985-02-07

The quadrature conversion scheme is a method of generating the second harmonic. The scheme, which uses two crystals in series, has several advantages over single-crystal or other two crystal schemes. The most important is that it is capable of high conversion efficiency over a large dynamic range of drive intensity and detuning angle.

Time-Efficient High-Rate Data Flooding in One-Dimensional Acoustic Underwater Sensor Networks

PubMed Central

Kwon, Jae Kyun; Seo, Bo-Min; Yun, Kyungsu; Cho, Ho-Shin

2015-01-01

Because underwater communication environments have poor characteristics, such as severe attenuation, large propagation delays and narrow bandwidths, data is normally transmitted at low rates through acoustic waves. On the other hand, as high traffic has recently been required in diverse areas, high rate transmission has become necessary. In this paper, transmission/reception timing schemes that maximize the time axis use efficiency to improve the resource efficiency for high rate transmission are proposed. The excellence of the proposed scheme is identified by examining the power distributions by node, rate bounds, power levels depending on the rates and number of nodes, and network split gains through mathematical analysis and numerical results. In addition, the simulation results show that the proposed scheme outperforms the existing packet train method. PMID:26528983

Progress in Grid Generation: From Chimera to DRAGON Grids

NASA Technical Reports Server (NTRS)

Liou, Meng-Sing; Kao, Kai-Hsiung

1994-01-01

Hybrid grids, composed of structured and unstructured grids, combines the best features of both. The chimera method is a major stepstone toward a hybrid grid from which the present approach is evolved. The chimera grid composes a set of overlapped structured grids which are independently generated and body-fitted, yielding a high quality grid readily accessible for efficient solution schemes. The chimera method has been shown to be efficient to generate a grid about complex geometries and has been demonstrated to deliver accurate aerodynamic prediction of complex flows. While its geometrical flexibility is attractive, interpolation of data in the overlapped regions - which in today's practice in 3D is done in a nonconservative fashion, is not. In the present paper we propose a hybrid grid scheme that maximizes the advantages of the chimera scheme and adapts the strengths of the unstructured grid while at the same time keeps its weaknesses minimal. Like the chimera method, we first divide up the physical domain by a set of structured body-fitted grids which are separately generated and overlaid throughout a complex configuration. To eliminate any pure data manipulation which does not necessarily follow governing equations, we use non-structured grids only to directly replace the region of the arbitrarily overlapped grids. This new adaptation to the chimera thinking is coined the DRAGON grid. The nonstructured grid region sandwiched between the structured grids is limited in size, resulting in only a small increase in memory and computational effort. The DRAGON method has three important advantages: (1) preserving strengths of the chimera grid; (2) eliminating difficulties sometimes encountered in the chimera scheme, such as the orphan points and bad quality of interpolation stencils; and (3) making grid communication in a fully conservative and consistent manner insofar as the governing equations are concerned. To demonstrate its use, the governing equations are discretized using the newly proposed flux scheme, AUSM+, which will be briefly described herein. Numerical tests on representative 2D inviscid flows are given for demonstration. Finally, extension to 3D is underway, only paced by the availability of the 3D unstructured grid generator.

Coalescent: an open-science framework for importance sampling in coalescent theory.

PubMed

Tewari, Susanta; Spouge, John L

2015-01-01

Background. In coalescent theory, computer programs often use importance sampling to calculate likelihoods and other statistical quantities. An importance sampling scheme can exploit human intuition to improve statistical efficiency of computations, but unfortunately, in the absence of general computer frameworks on importance sampling, researchers often struggle to translate new sampling schemes computationally or benchmark against different schemes, in a manner that is reliable and maintainable. Moreover, most studies use computer programs lacking a convenient user interface or the flexibility to meet the current demands of open science. In particular, current computer frameworks can only evaluate the efficiency of a single importance sampling scheme or compare the efficiencies of different schemes in an ad hoc manner. Results. We have designed a general framework (http://coalescent.sourceforge.net; language: Java; License: GPLv3) for importance sampling that computes likelihoods under the standard neutral coalescent model of a single, well-mixed population of constant size over time following infinite sites model of mutation. The framework models the necessary core concepts, comes integrated with several data sets of varying size, implements the standard competing proposals, and integrates tightly with our previous framework for calculating exact probabilities. For a given dataset, it computes the likelihood and provides the maximum likelihood estimate of the mutation parameter. Well-known benchmarks in the coalescent literature validate the accuracy of the framework. The framework provides an intuitive user interface with minimal clutter. For performance, the framework switches automatically to modern multicore hardware, if available. It runs on three major platforms (Windows, Mac and Linux). Extensive tests and coverage make the framework reliable and maintainable. Conclusions. In coalescent theory, many studies of computational efficiency consider only effective sample size. Here, we evaluate proposals in the coalescent literature, to discover that the order of efficiency among the three importance sampling schemes changes when one considers running time as well as effective sample size. We also describe a computational technique called "just-in-time delegation" available to improve the trade-off between running time and precision by constructing improved importance sampling schemes from existing ones. Thus, our systems approach is a potential solution to the "2(8) programs problem" highlighted by Felsenstein, because it provides the flexibility to include or exclude various features of similar coalescent models or importance sampling schemes.

Multipartite Entanglement Detection with Minimal Effort

NASA Astrophysics Data System (ADS)

Knips, Lukas; Schwemmer, Christian; Klein, Nico; Wieśniak, Marcin; Weinfurter, Harald

2016-11-01

Certifying entanglement of a multipartite state is generally considered a demanding task. Since an N qubit state is parametrized by 4N-1 real numbers, one might naively expect that the measurement effort of generic entanglement detection also scales exponentially with N . Here, we introduce a general scheme to construct efficient witnesses requiring a constant number of measurements independent of the number of qubits for states like, e.g., Greenberger-Horne-Zeilinger states, cluster states, and Dicke states. For four qubits, we apply this novel method to experimental realizations of the aforementioned states and prove genuine four-partite entanglement with two measurement settings only.

Fourth order Douglas implicit scheme for solving three dimension reaction diffusion equation with non-linear source term

NASA Astrophysics Data System (ADS)

Hasnain, Shahid; Saqib, Muhammad; Mashat, Daoud Suleiman

2017-07-01

This research paper represents a numerical approximation to non-linear three dimension reaction diffusion equation with non-linear source term from population genetics. Since various initial and boundary value problems exist in three dimension reaction diffusion phenomena, which are studied numerically by different numerical methods, here we use finite difference schemes (Alternating Direction Implicit and Fourth Order Douglas Implicit) to approximate the solution. Accuracy is studied in term of L2, L∞ and relative error norms by random selected grids along time levels for comparison with analytical results. The test example demonstrates the accuracy, efficiency and versatility of the proposed schemes. Numerical results showed that Fourth Order Douglas Implicit scheme is very efficient and reliable for solving 3-D non-linear reaction diffusion equation.

Clustering algorithm evaluation and the development of a replacement for procedure 1. [for crop inventories

NASA Technical Reports Server (NTRS)

Lennington, R. K.; Johnson, J. K.

1979-01-01

An efficient procedure which clusters data using a completely unsupervised clustering algorithm and then uses labeled pixels to label the resulting clusters or perform a stratified estimate using the clusters as strata is developed. Three clustering algorithms, CLASSY, AMOEBA, and ISOCLS, are compared for efficiency. Three stratified estimation schemes and three labeling schemes are also considered and compared.

Dynamic Call Admission Control Scheme Based on Predictive User Mobility Behavior for Cellular Networks

NASA Astrophysics Data System (ADS)

Intarasothonchun, Silada; Thipchaksurat, Sakchai; Varakulsiripunth, Ruttikorn; Onozato, Yoshikuni

In this paper, we propose a modified scheme of MSODB and PMS, called Predictive User Mobility Behavior (PUMB) to improve performance of resource reservation and call admission control for cellular networks. This algorithm is proposed in which bandwidth is allocated more efficiently to neighboring cells by key mobility parameters in order to provide QoS guarantees for transferring traffic. The probability is used to form a cluster of cells and the shadow cluster, where a mobile unit is likely to visit. When a mobile unit may change the direction and migrate to the cell that does not belong to its shadow cluster, we can support it by making efficient use of predicted nonconforming call. Concomitantly, to ensure continuity of on-going calls with better utilization of resources, bandwidth is borrowed from predicted nonconforming calls and existing adaptive calls without affecting the minimum QoS guarantees. The performance of the PUMB is demonstrated by simulation results in terms of new call blocking probability, handoff call dropping probability, bandwidth utilization, call successful probability, and overhead message transmission when arrival rate and speed of mobile units are varied. Our results show that PUMB provides the better performances comparing with those of MSODB and PMS under different traffic conditions.

A fast and efficient segmentation scheme for cell microscopic image.

PubMed

Lebrun, G; Charrier, C; Lezoray, O; Meurie, C; Cardot, H

2007-04-27

Microscopic cellular image segmentation schemes must be efficient for reliable analysis and fast to process huge quantity of images. Recent studies have focused on improving segmentation quality. Several segmentation schemes have good quality but processing time is too expensive to deal with a great number of images per day. For segmentation schemes based on pixel classification, the classifier design is crucial since it is the one which requires most of the processing time necessary to segment an image. The main contribution of this work is focused on how to reduce the complexity of decision functions produced by support vector machines (SVM) while preserving recognition rate. Vector quantization is used in order to reduce the inherent redundancy present in huge pixel databases (i.e. images with expert pixel segmentation). Hybrid color space design is also used in order to improve data set size reduction rate and recognition rate. A new decision function quality criterion is defined to select good trade-off between recognition rate and processing time of pixel decision function. The first results of this study show that fast and efficient pixel classification with SVM is possible. Moreover posterior class pixel probability estimation is easy to compute with Platt method. Then a new segmentation scheme using probabilistic pixel classification has been developed. This one has several free parameters and an automatic selection must dealt with, but criteria for evaluate segmentation quality are not well adapted for cell segmentation, especially when comparison with expert pixel segmentation must be achieved. Another important contribution in this paper is the definition of a new quality criterion for evaluation of cell segmentation. The results presented here show that the selection of free parameters of the segmentation scheme by optimisation of the new quality cell segmentation criterion produces efficient cell segmentation.

Unstructured grids for sonic-boom analysis

NASA Technical Reports Server (NTRS)

Fouladi, Kamran

1993-01-01

A fast and efficient unstructured grid scheme is evaluated for sonic-boom applications. The scheme is used to predict the near-field pressure signatures of a body of revolution at several body lengths below the configuration, and those results are compared with experimental data. The introduction of the 'sonic-boom grid topology' to this scheme make it well suited for sonic-boom applications, thus providing an alternative to conventional multiblock structured grid schemes.

A Simple Algebraic Grid Adaptation Scheme with Applications to Two- and Three-dimensional Flow Problems

NASA Technical Reports Server (NTRS)

Hsu, Andrew T.; Lytle, John K.

1989-01-01

An algebraic adaptive grid scheme based on the concept of arc equidistribution is presented. The scheme locally adjusts the grid density based on gradients of selected flow variables from either finite difference or finite volume calculations. A user-prescribed grid stretching can be specified such that control of the grid spacing can be maintained in areas of known flowfield behavior. For example, the grid can be clustered near a wall for boundary layer resolution and made coarse near the outer boundary of an external flow. A grid smoothing technique is incorporated into the adaptive grid routine, which is found to be more robust and efficient than the weight function filtering technique employed by other researchers. Since the present algebraic scheme requires no iteration or solution of differential equations, the computer time needed for grid adaptation is trivial, making the scheme useful for three-dimensional flow problems. Applications to two- and three-dimensional flow problems show that a considerable improvement in flowfield resolution can be achieved by using the proposed adaptive grid scheme. Although the scheme was developed with steady flow in mind, it is a good candidate for unsteady flow computations because of its efficiency.

Trajectory errors of different numerical integration schemes diagnosed with the MPTRAC advection module driven by ECMWF operational analyses

NASA Astrophysics Data System (ADS)

Rößler, Thomas; Stein, Olaf; Heng, Yi; Baumeister, Paul; Hoffmann, Lars

2018-02-01

The accuracy of trajectory calculations performed by Lagrangian particle dispersion models (LPDMs) depends on various factors. The optimization of numerical integration schemes used to solve the trajectory equation helps to maximize the computational efficiency of large-scale LPDM simulations. We analyzed global truncation errors of six explicit integration schemes of the Runge-Kutta family, which we implemented in the Massive-Parallel Trajectory Calculations (MPTRAC) advection module. The simulations were driven by wind fields from operational analysis and forecasts of the European Centre for Medium-Range Weather Forecasts (ECMWF) at T1279L137 spatial resolution and 3 h temporal sampling. We defined separate test cases for 15 distinct regions of the atmosphere, covering the polar regions, the midlatitudes, and the tropics in the free troposphere, in the upper troposphere and lower stratosphere (UT/LS) region, and in the middle stratosphere. In total, more than 5000 different transport simulations were performed, covering the months of January, April, July, and October for the years 2014 and 2015. We quantified the accuracy of the trajectories by calculating transport deviations with respect to reference simulations using a fourth-order Runge-Kutta integration scheme with a sufficiently fine time step. Transport deviations were assessed with respect to error limits based on turbulent diffusion. Independent of the numerical scheme, the global truncation errors vary significantly between the different regions. Horizontal transport deviations in the stratosphere are typically an order of magnitude smaller compared with the free troposphere. We found that the truncation errors of the six numerical schemes fall into three distinct groups, which mostly depend on the numerical order of the scheme. Schemes of the same order differ little in accuracy, but some methods need less computational time, which gives them an advantage in efficiency. The selection of the integration scheme and the appropriate time step should possibly take into account the typical altitude ranges as well as the total length of the simulations to achieve the most efficient simulations. However, trying to summarize, we recommend the third-order Runge-Kutta method with a time step of 170 s or the midpoint scheme with a time step of 100 s for efficient simulations of up to 10 days of simulation time for the specific ECMWF high-resolution data set considered in this study. Purely stratospheric simulations can use significantly larger time steps of 800 and 1100 s for the midpoint scheme and the third-order Runge-Kutta method, respectively.

A secure biometrics-based authentication scheme for telecare medicine information systems.

PubMed

Yan, Xiaopeng; Li, Weiheng; Li, Ping; Wang, Jiantao; Hao, Xinhong; Gong, Peng

2013-10-01

The telecare medicine information system (TMIS) allows patients and doctors to access medical services or medical information at remote sites. Therefore, it could bring us very big convenient. To safeguard patients' privacy, authentication schemes for the TMIS attracted wide attention. Recently, Tan proposed an efficient biometrics-based authentication scheme for the TMIS and claimed their scheme could withstand various attacks. However, in this paper, we point out that Tan's scheme is vulnerable to the Denial-of-Service attack. To enhance security, we also propose an improved scheme based on Tan's work. Security and performance analysis shows our scheme not only could overcome weakness in Tan's scheme but also has better performance.

Performance Optimization of Priority Assisted CSMA/CA Mechanism of 802.15.6 under Saturation Regime

PubMed Central

Shakir, Mustafa; Rehman, Obaid Ur; Rahim, Mudassir; Alrajeh, Nabil; Khan, Zahoor Ali; Khan, Mahmood Ashraf; Niaz, Iftikhar Azim; Javaid, Nadeem

2016-01-01

Due to the recent development in the field of Wireless Sensor Networks (WSNs), the Wireless Body Area Networks (WBANs) have become a major area of interest for the developers and researchers. Human body exhibits postural mobility due to which distance variation occurs and the status of connections amongst sensors change time to time. One of the major requirements of WBAN is to prolong the network lifetime without compromising on other performance measures, i.e., delay, throughput and bandwidth efficiency. Node prioritization is one of the possible solutions to obtain optimum performance in WBAN. IEEE 802.15.6 CSMA/CA standard splits the nodes with different user priorities based on Contention Window (CW) size. Smaller CW size is assigned to higher priority nodes. This standard helps to reduce delay, however, it is not energy efficient. In this paper, we propose a hybrid node prioritization scheme based on IEEE 802.15.6 CSMA/CA to reduce energy consumption and maximize network lifetime. In this scheme, optimum performance is achieved by node prioritization based on CW size as well as power in respective user priority. Our proposed scheme reduces the average back off time for channel access due to CW based prioritization. Additionally, power based prioritization for a respective user priority helps to minimize required number of retransmissions. Furthermore, we also compare our scheme with IEEE 802.15.6 CSMA/CA standard (CW assisted node prioritization) and power assisted node prioritization under postural mobility in WBAN. Mathematical expressions are derived to determine the accurate analytical model for throughput, delay, bandwidth efficiency, energy consumption and life time for each node prioritization scheme. With the intention of analytical model validation, we have performed the simulations in OMNET++/MIXIM framework. Analytical and simulation results show that our proposed hybrid node prioritization scheme outperforms other node prioritization schemes in terms of average network delay, average throughput, average bandwidth efficiency and network lifetime. PMID:27598167

Tracking of climatic niche boundaries under recent climate change.

PubMed

La Sorte, Frank A; Jetz, Walter

2012-07-01

1. Global climate has changed significantly during the past 30 years and especially in northern temperate regions which have experienced poleward shifts in temperature regimes. While there is evidence that some species have responded by moving their distributions to higher latitudes, the efficiency of this response in tracking species' climatic niche boundaries over time has yet to be addressed. 2. Here, we provide a continental assessment of the temporal structure of species responses to recent spatial shifts in climatic conditions. We examined geographic associations with minimum winter temperature for 59 species of winter avifauna at 476 Christmas Bird Count circles in North America from 1975 to 2009 under three sampling schemes that account for spatial and temporal sampling effects. 3. Minimum winter temperature associated with species occurrences showed an overall increase with a weakening trend after 1998. Species displayed highly variable responses that, on average and across sampling schemes, contained a strong lag effect that weakened in strength over time. In general, the conservation of minimum winter temperature was relevant when all species were considered together but only after an initial lag period (c. 35 years) was overcome. The delayed niche tracking observed at the combined species level was likely supported by the post1998 lull in the warming trend. 4. There are limited geographic and ecological explanations for the observed variability, suggesting that the efficiency of species' responses under climate change is likely to be highly idiosyncratic and difficult to predict. This outcome is likely to be even more pronounced and time lags more persistent for less vagile taxa, particularly during the periods of consistent or accelerating warming. Current modelling efforts and conservation strategies need to better appreciate the variation, strength and duration of lag effects and their association with climatic variability. Conservation strategies in particular will benefit through identifying and maintaining dispersal corridors that accommodate diverging dispersal strategies and timetables. © 2012 The Authors. Journal of Animal Ecology © 2012 British Ecological Society.

Antibiotic removal from water: A highly efficient silver phosphate-based Z-scheme photocatalytic system under natural solar light.

PubMed

Wang, Jiajia; Chen, Hui; Tang, Lin; Zeng, Guangming; Liu, Yutang; Yan, Ming; Deng, Yaocheng; Feng, Haopeng; Yu, Jiangfang; Wang, Longlu

2018-10-15

Photocatalytic degradation is an alternative method to remove pharmaceutical compounds from water, however it is hard to achieve efficient rate because of the low efficiency of photocatalysts. In this study, an efficient Z-Scheme photocatalyst was constructed by integrating graphitic carbon nitride (CN) and reduced graphene oxide (rGO) with AP via a simple facile precipitation method. Excitedly, ternary AP/rGO/CN composite showed superior photocatalytic and anti-photocorrosion performances under both intense sunlight and weak indoor light irradiation. NOF can be completely degraded in only 30 min and about 85% of NOF can be mineralized after 2 h irradiation under intensive sunlight irradiation. rGO could work not only as a sheltering layer to protect AP from photocorrosion but also as a mediator for Z-Scheme electron transport, which can protect AP from the photoreduction. This strategy could be a promising method to construct photocatalytic system with high efficiency for the removal of antibiotics under natural light irradiation. Copyright © 2018 Elsevier B.V. All rights reserved.

Efficient micromagnetics for magnetic storage devices

NASA Astrophysics Data System (ADS)

Escobar Acevedo, Marco Antonio

Micromagnetics is an important component for advancing the magnetic nanostructures understanding and design. Numerous existing and prospective magnetic devices rely on micromagnetic analysis, these include hard disk drives, magnetic sensors, memories, microwave generators, and magnetic logic. The ability to examine, describe, and predict the magnetic behavior, and macroscopic properties of nanoscale magnetic systems is essential for improving the existing devices, for progressing in their understanding, and for enabling new technologies. This dissertation describes efficient micromagnetic methods as required for magnetic storage analysis. Their performance and accuracy is demonstrated by studying realistic, complex, and relevant micromagnetic system case studies. An efficient methodology for dynamic micromagnetics in large scale simulations is used to study the writing process in a full scale model of a magnetic write head. An efficient scheme, tailored for micromagnetics, to find the minimum energy state on a magnetic system is presented. This scheme can be used to calculate hysteresis loops. An efficient scheme, tailored for micromagnetics, to find the minimum energy path between two stable states on a magnetic system is presented. This minimum energy path is intimately related to the thermal stability.

Effects of the distribution density of a biomass combined heat and power plant network on heat utilisation efficiency in village-town systems.

PubMed

Zhang, Yifei; Kang, Jian

2017-11-01

The building of biomass combined heat and power (CHP) plants is an effective means of developing biomass energy because they can satisfy demands for winter heating and electricity consumption. The purpose of this study was to analyse the effect of the distribution density of a biomass CHP plant network on heat utilisation efficiency in a village-town system. The distribution density is determined based on the heat transmission threshold, and the heat utilisation efficiency is determined based on the heat demand distribution, heat output efficiency, and heat transmission loss. The objective of this study was to ascertain the optimal value for the heat transmission threshold using a multi-scheme comparison based on an analysis of these factors. To this end, a model of a biomass CHP plant network was built using geographic information system tools to simulate and generate three planning schemes with different heat transmission thresholds (6, 8, and 10 km) according to the heat demand distribution. The heat utilisation efficiencies of these planning schemes were then compared by calculating the gross power, heat output efficiency, and heat transmission loss of the biomass CHP plant for each scenario. This multi-scheme comparison yielded the following results: when the heat transmission threshold was low, the distribution density of the biomass CHP plant network was high and the biomass CHP plants tended to be relatively small. In contrast, when the heat transmission threshold was high, the distribution density of the network was low and the biomass CHP plants tended to be relatively large. When the heat transmission threshold was 8 km, the distribution density of the biomass CHP plant network was optimised for efficient heat utilisation. To promote the development of renewable energy sources, a planning scheme for a biomass CHP plant network that maximises heat utilisation efficiency can be obtained using the optimal heat transmission threshold and the nonlinearity coefficient for local roads. Copyright © 2017 Elsevier Ltd. All rights reserved.

Comparative efficiency of a scheme of cyclic alternating-period subtraction

NASA Astrophysics Data System (ADS)

Golikov, V. S.; Artemenko, I. G.; Malinin, A. P.

1986-06-01

The estimation of the detection quality of a signal on a background of correlated noise according to the Neumann-Pearson criterion is examined. It is shown that, in a number of cases, the cyclic alternating-period subtraction scheme has a higher noise immunity than the conventional alternating-period subtraction scheme.

PMD compensation in multilevel coded-modulation schemes with coherent detection using BLAST algorithm and iterative polarization cancellation.

PubMed

Djordjevic, Ivan B; Xu, Lei; Wang, Ting

2008-09-15

We present two PMD compensation schemes suitable for use in multilevel (M>or=2) block-coded modulation schemes with coherent detection. The first scheme is based on a BLAST-type polarization-interference cancellation scheme, and the second scheme is based on iterative polarization cancellation. Both schemes use the LDPC codes as channel codes. The proposed PMD compensations schemes are evaluated by employing coded-OFDM and coherent detection. When used in combination with girth-10 LDPC codes those schemes outperform polarization-time coding based OFDM by 1 dB at BER of 10(-9), and provide two times higher spectral efficiency. The proposed schemes perform comparable and are able to compensate even 1200 ps of differential group delay with negligible penalty.

Verifier-based three-party authentication schemes using extended chaotic maps for data exchange in telecare medicine information systems.

PubMed

Lee, Tian-Fu

2014-12-01

Telecare medicine information systems provide a communicating platform for accessing remote medical resources through public networks, and help health care workers and medical personnel to rapidly making correct clinical decisions and treatments. An authentication scheme for data exchange in telecare medicine information systems enables legal users in hospitals and medical institutes to establish a secure channel and exchange electronic medical records or electronic health records securely and efficiently. This investigation develops an efficient and secure verified-based three-party authentication scheme by using extended chaotic maps for data exchange in telecare medicine information systems. The proposed scheme does not require server's public keys and avoids time-consuming modular exponential computations and scalar multiplications on elliptic curve used in previous related approaches. Additionally, the proposed scheme is proven secure in the random oracle model, and realizes the lower bounds of messages and rounds in communications. Compared to related verified-based approaches, the proposed scheme not only possesses higher security, but also has lower computational cost and fewer transmissions. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Spectral-based propagation schemes for time-dependent quantum systems with application to carbon nanotubes

NASA Astrophysics Data System (ADS)

Chen, Zuojing; Polizzi, Eric

2010-11-01

Effective modeling and numerical spectral-based propagation schemes are proposed for addressing the challenges in time-dependent quantum simulations of systems ranging from atoms, molecules, and nanostructures to emerging nanoelectronic devices. While time-dependent Hamiltonian problems can be formally solved by propagating the solutions along tiny simulation time steps, a direct numerical treatment is often considered too computationally demanding. In this paper, however, we propose to go beyond these limitations by introducing high-performance numerical propagation schemes to compute the solution of the time-ordered evolution operator. In addition to the direct Hamiltonian diagonalizations that can be efficiently performed using the new eigenvalue solver FEAST, we have designed a Gaussian propagation scheme and a basis-transformed propagation scheme (BTPS) which allow to reduce considerably the simulation times needed by time intervals. It is outlined that BTPS offers the best computational efficiency allowing new perspectives in time-dependent simulations. Finally, these numerical schemes are applied to study the ac response of a (5,5) carbon nanotube within a three-dimensional real-space mesh framework.

Nonlinear secret image sharing scheme.

PubMed

Shin, Sang-Ho; Lee, Gil-Je; Yoo, Kee-Young

2014-01-01

Over the past decade, most of secret image sharing schemes have been proposed by using Shamir's technique. It is based on a linear combination polynomial arithmetic. Although Shamir's technique based secret image sharing schemes are efficient and scalable for various environments, there exists a security threat such as Tompa-Woll attack. Renvall and Ding proposed a new secret sharing technique based on nonlinear combination polynomial arithmetic in order to solve this threat. It is hard to apply to the secret image sharing. In this paper, we propose a (t, n)-threshold nonlinear secret image sharing scheme with steganography concept. In order to achieve a suitable and secure secret image sharing scheme, we adapt a modified LSB embedding technique with XOR Boolean algebra operation, define a new variable m, and change a range of prime p in sharing procedure. In order to evaluate efficiency and security of proposed scheme, we use the embedding capacity and PSNR. As a result of it, average value of PSNR and embedding capacity are 44.78 (dB) and 1.74t⌈log2 m⌉ bit-per-pixel (bpp), respectively.

Nonlinear Secret Image Sharing Scheme

PubMed Central

Shin, Sang-Ho; Yoo, Kee-Young

2014-01-01

Over the past decade, most of secret image sharing schemes have been proposed by using Shamir's technique. It is based on a linear combination polynomial arithmetic. Although Shamir's technique based secret image sharing schemes are efficient and scalable for various environments, there exists a security threat such as Tompa-Woll attack. Renvall and Ding proposed a new secret sharing technique based on nonlinear combination polynomial arithmetic in order to solve this threat. It is hard to apply to the secret image sharing. In this paper, we propose a (t, n)-threshold nonlinear secret image sharing scheme with steganography concept. In order to achieve a suitable and secure secret image sharing scheme, we adapt a modified LSB embedding technique with XOR Boolean algebra operation, define a new variable m, and change a range of prime p in sharing procedure. In order to evaluate efficiency and security of proposed scheme, we use the embedding capacity and PSNR. As a result of it, average value of PSNR and embedding capacity are 44.78 (dB) and 1.74t⌈log2⁡m⌉ bit-per-pixel (bpp), respectively. PMID:25140334

Enhanced photocatalytic activity of graphitic carbon nitride/carbon nanotube/Bi2WO6 ternary Z-scheme heterojunction with carbon nanotube as efficient electron mediator.

PubMed

Jiang, Deli; Ma, Wanxia; Xiao, Peng; Shao, Leqiang; Li, Di; Chen, Min

2018-02-15

All-solid-state Z-scheme heterojunction has attracted much attention in photocatalytic field because of its strong ability in charge separation and transfer. In the present study, all-solid-state ternary Z-scheme heterojunction constructed by graphitic carbon nitride (CN) nanosheet, carbon nanotube (CNT), and Bi 2 WO 6 (BWO) nanosheet, in which CNT was employed as the electron mediator. The CN/CNT/BWO ternary Z-scheme heterojunction shows the enhanced photocatalytic activity towards the degradation of tetracycline hydrochloride (TC) as compared to the pristine g-C 3 N 4 , Bi 2 WO 6 , CNT/BWO, CNT/CN, and CN/BWO. The significantly improved photocatalytic activity can be mainly ascribed to the formed CNT-mediated Z-scheme heterojunction, which facilitates the separation and transfer of photogenerated electron-hole pairs. Our work provides a rational design of all-solid-state Z-scheme heterojunction with CNT as the electron mediator for highly efficient photocatalysis. Copyright © 2017 Elsevier Inc. All rights reserved.

Applicability of Separation Potentials to Determining the Parameters of Cascade Efficiency in Enrichment of Ternary Mixtures

NASA Astrophysics Data System (ADS)

Palkin, V. A.; Igoshin, I. S.

2017-01-01

The separation potentials suggested by various researchers for separating multicomponent isotopic mixtures are considered. An estimation of their applicability to determining the parameters of the efficiency of enrichment of a ternary mixture in a cascade with an optimum scheme of connection of stages made up of elements with three takeoffs is carried out. The separation potential most precisely characterizing the separative power and other efficiency parameters of stages and cascade schemes has been selected based on the results of the estimation made.

An efficient quantum circuit analyser on qubits and qudits

NASA Astrophysics Data System (ADS)

Loke, T.; Wang, J. B.

2011-10-01

This paper presents a highly efficient decomposition scheme and its associated Mathematica notebook for the analysis of complicated quantum circuits comprised of single/multiple qubit and qudit quantum gates. In particular, this scheme reduces the evaluation of multiple unitary gate operations with many conditionals to just two matrix additions, regardless of the number of conditionals or gate dimensions. This improves significantly the capability of a quantum circuit analyser implemented in a classical computer. This is also the first efficient quantum circuit analyser to include qudit quantum logic gates.

Application of the MacCormack scheme to overland flow routing for high-spatial resolution distributed hydrological model

NASA Astrophysics Data System (ADS)

Zhang, Ling; Nan, Zhuotong; Liang, Xu; Xu, Yi; Hernández, Felipe; Li, Lianxia

2018-03-01

Although process-based distributed hydrological models (PDHMs) are evolving rapidly over the last few decades, their extensive applications are still challenged by the computational expenses. This study attempted, for the first time, to apply the numerically efficient MacCormack algorithm to overland flow routing in a representative high-spatial resolution PDHM, i.e., the distributed hydrology-soil-vegetation model (DHSVM), in order to improve its computational efficiency. The analytical verification indicates that both the semi and full versions of the MacCormack schemes exhibit robust numerical stability and are more computationally efficient than the conventional explicit linear scheme. The full-version outperforms the semi-version in terms of simulation accuracy when a same time step is adopted. The semi-MacCormack scheme was implemented into DHSVM (version 3.1.2) to solve the kinematic wave equations for overland flow routing. The performance and practicality of the enhanced DHSVM-MacCormack model was assessed by performing two groups of modeling experiments in the Mercer Creek watershed, a small urban catchment near Bellevue, Washington. The experiments show that DHSVM-MacCormack can considerably improve the computational efficiency without compromising the simulation accuracy of the original DHSVM model. More specifically, with the same computational environment and model settings, the computational time required by DHSVM-MacCormack can be reduced to several dozen minutes for a simulation period of three months (in contrast with one day and a half by the original DHSVM model) without noticeable sacrifice of the accuracy. The MacCormack scheme proves to be applicable to overland flow routing in DHSVM, which implies that it can be coupled into other PHDMs for watershed routing to either significantly improve their computational efficiency or to make the kinematic wave routing for high resolution modeling computational feasible.

Optimizing Cubature for Efficient Integration of Subspace Deformations

PubMed Central

An, Steven S.; Kim, Theodore; James, Doug L.

2009-01-01

We propose an efficient scheme for evaluating nonlinear subspace forces (and Jacobians) associated with subspace deformations. The core problem we address is efficient integration of the subspace force density over the 3D spatial domain. Similar to Gaussian quadrature schemes that efficiently integrate functions that lie in particular polynomial subspaces, we propose cubature schemes (multi-dimensional quadrature) optimized for efficient integration of force densities associated with particular subspace deformations, particular materials, and particular geometric domains. We support generic subspace deformation kinematics, and nonlinear hyperelastic materials. For an r-dimensional deformation subspace with O(r) cubature points, our method is able to evaluate subspace forces at O(r2) cost. We also describe composite cubature rules for runtime error estimation. Results are provided for various subspace deformation models, several hyperelastic materials (St.Venant-Kirchhoff, Mooney-Rivlin, Arruda-Boyce), and multimodal (graphics, haptics, sound) applications. We show dramatically better efficiency than traditional Monte Carlo integration. CR Categories: I.6.8 [Simulation and Modeling]: Types of Simulation—Animation, I.3.5 [Computer Graphics]: Computational Geometry and Object Modeling—Physically based modeling G.1.4 [Mathematics of Computing]: Numerical Analysis—Quadrature and Numerical Differentiation PMID:19956777

A computationally efficient scheme for the non-linear diffusion equation

NASA Astrophysics Data System (ADS)

Termonia, P.; Van de Vyver, H.

2009-04-01

This Letter proposes a new numerical scheme for integrating the non-linear diffusion equation. It is shown that it is linearly stable. Some tests are presented comparing this scheme to a popular decentered version of the linearized Crank-Nicholson scheme, showing that, although this scheme is slightly less accurate in treating the highly resolved waves, (i) the new scheme better treats highly non-linear systems, (ii) better handles the short waves, (iii) for a given test bed turns out to be three to four times more computationally cheap, and (iv) is easier in implementation.

A New Proxy Electronic Voting Scheme Achieved by Six-Particle Entangled States

NASA Astrophysics Data System (ADS)

Cao, Hai-Jing; Ding, Li-Yuan; Jiang, Xiu-Li; Li, Peng-Fei

2018-03-01

In this paper, we use quantum proxy signature to construct a new secret electronic voting scheme. In our scheme, six particles entangled states function as quantum channels. The voter Alice, the Vote Management Center Bob, the scrutineer Charlie only perform two particles measurements on the Bell bases to realize the electronic voting process. So the scheme reduces the technical difficulty and increases operation efficiency. We use quantum key distribution and one-time pad to guarantee its unconditional security. The significant advantage of our scheme is that transmitted information capacity is twice as much as the capacity of other schemes.

An extrapolation scheme for solid-state NMR chemical shift calculations

NASA Astrophysics Data System (ADS)

Nakajima, Takahito

2017-06-01

Conventional quantum chemical and solid-state physical approaches include several problems to accurately calculate solid-state nuclear magnetic resonance (NMR) properties. We propose a reliable computational scheme for solid-state NMR chemical shifts using an extrapolation scheme that retains the advantages of these approaches but reduces their disadvantages. Our scheme can satisfactorily yield solid-state NMR magnetic shielding constants. The estimated values have only a small dependence on the low-level density functional theory calculation with the extrapolation scheme. Thus, our approach is efficient because the rough calculation can be performed in the extrapolation scheme.

Supercomputing Aspects for Simulating Incompressible Flow

NASA Technical Reports Server (NTRS)

Kwak, Dochan; Kris, Cetin C.

2000-01-01

The primary objective of this research is to support the design of liquid rocket systems for the Advanced Space Transportation System. Since the space launch systems in the near future are likely to rely on liquid rocket engines, increasing the efficiency and reliability of the engine components is an important task. One of the major problems in the liquid rocket engine is to understand fluid dynamics of fuel and oxidizer flows from the fuel tank to plume. Understanding the flow through the entire turbo-pump geometry through numerical simulation will be of significant value toward design. One of the milestones of this effort is to develop, apply and demonstrate the capability and accuracy of 3D CFD methods as efficient design analysis tools on high performance computer platforms. The development of the Message Passage Interface (MPI) and Multi Level Parallel (MLP) versions of the INS3D code is currently underway. The serial version of INS3D code is a multidimensional incompressible Navier-Stokes solver based on overset grid technology, INS3D-MPI is based on the explicit massage-passing interface across processors and is primarily suited for distributed memory systems. INS3D-MLP is based on multi-level parallel method and is suitable for distributed-shared memory systems. For the entire turbo-pump simulations, moving boundary capability and efficient time-accurate integration methods are built in the flow solver, To handle the geometric complexity and moving boundary problems, an overset grid scheme is incorporated with the solver so that new connectivity data will be obtained at each time step. The Chimera overlapped grid scheme allows subdomains move relative to each other, and provides a great flexibility when the boundary movement creates large displacements. Two numerical procedures, one based on artificial compressibility method and the other pressure projection method, are outlined for obtaining time-accurate solutions of the incompressible Navier-Stokes equations. The performance of the two methods is compared by obtaining unsteady solutions for the evolution of twin vortices behind a flat plate. Calculated results are compared with experimental and other numerical results. For an unsteady flow, which requires small physical time step, the pressure projection method was found to be computationally efficient since it does not require any subiteration procedure. It was observed that the artificial compressibility method requires a fast convergence scheme at each physical time step in order to satisfy the incompressibility condition. This was obtained by using a GMRES-ILU(0) solver in present computations. When a line-relaxation scheme was used, the time accuracy was degraded and time-accurate computations became very expensive.

Detailed Balance Limit of Efficiency of Broadband-Pumped Lasers.

PubMed

Nechayev, Sergey; Rotschild, Carmel

2017-09-13

Broadband light sources are a wide class of pumping schemes for lasers including LEDs, sunlight and flash lamps. Recently, efficient coupling of broadband light to high-quality micro-cavities has been demonstrated for on-chip applications and low-threshold solar-pumped lasers via cascade energy transfer. However, the conversion of incoherent to coherent light comes with an inherent price of reduced efficiency, which has yet to be assessed. In this paper, we derive the detailed balance limit of efficiency of broadband-pumped lasers and discuss how it is affected by the need to maintain a threshold population inversion and thermodynamically dictated minimal Stokes' shift. We show that lasers' slope efficiency is analogous to the nominal efficiency of solar cells, limited by thermalisation losses and additional unavoidable Stokes' shift. The lasers' power efficiency is analogous to the detailed balance limit of efficiency of solar cells, affected by the cavity mirrors and impedance matching factor, respectively. As an example we analyze the specific case of solar-pumped sensitized Nd 3+ :YAG-like lasers and define the conditions to reach their thermodynamic limit of efficiency. Our work establishes an upper theoretical limit for the efficiency of broadband-pumped lasers. Our general, yet flexible model also provides a way to incorporate other optical and thermodynamic losses and, hence, to estimate the efficiency of non-ideal broadband-pumped lasers.

Efficient quantum transmission in multiple-source networks.

PubMed

Luo, Ming-Xing; Xu, Gang; Chen, Xiu-Bo; Yang, Yi-Xian; Wang, Xiaojun

2014-04-02

A difficult problem in quantum network communications is how to efficiently transmit quantum information over large-scale networks with common channels. We propose a solution by developing a quantum encoding approach. Different quantum states are encoded into a coherent superposition state using quantum linear optics. The transmission congestion in the common channel may be avoided by transmitting the superposition state. For further decoding and continued transmission, special phase transformations are applied to incoming quantum states using phase shifters such that decoders can distinguish outgoing quantum states. These phase shifters may be precisely controlled using classical chaos synchronization via additional classical channels. Based on this design and the reduction of multiple-source network under the assumption of restricted maximum-flow, the optimal scheme is proposed for specially quantized multiple-source network. In comparison with previous schemes, our scheme can greatly increase the transmission efficiency.

Advanced control design for hybrid turboelectric vehicle

NASA Technical Reports Server (NTRS)

Abban, Joseph; Norvell, Johnesta; Momoh, James A.

1995-01-01

The new environment standards are a challenge and opportunity for industry and government who manufacture and operate urban mass transient vehicles. A research investigation to provide control scheme for efficient power management of the vehicle is in progress. Different design requirements using functional analysis and trade studies of alternate power sources and controls have been performed. The design issues include portability, weight and emission/fuel efficiency of induction motor, permanent magnet and battery. A strategic design scheme to manage power requirements using advanced control systems is presented. It exploits fuzzy logic, technology and rule based decision support scheme. The benefits of our study will enhance the economic and technical feasibility of technological needs to provide low emission/fuel efficient urban mass transit bus. The design team includes undergraduate researchers in our department. Sample results using NASA HTEV simulation tool are presented.

A High Efficiency Boost Converter with MPPT Scheme for Low Voltage Thermoelectric Energy Harvesting

NASA Astrophysics Data System (ADS)

Guan, Mingjie; Wang, Kunpeng; Zhu, Qingyuan; Liao, Wei-Hsin

2016-11-01

Using thermoelectric elements to harvest energy from heat has been of great interest during the last decade. This paper presents a direct current-direct current (DC-DC) boost converter with a maximum power point tracking (MPPT) scheme for low input voltage thermoelectric energy harvesting applications. Zero current switch technique is applied in the proposed MPPT scheme. Theoretical analysis on the converter circuits is explored to derive the equations for parameters needed in the design of the boost converter. Simulations and experiments are carried out to verify the theoretical analysis and equations. A prototype of the designed converter is built using discrete components and a low-power microcontroller. The results show that the designed converter can achieve a high efficiency at low input voltage. The experimental efficiency of the designed converter is compared with a commercial converter solution. It is shown that the designed converter has a higher efficiency than the commercial solution in the considered voltage range.

Efficient energy stable schemes for isotropic and strongly anisotropic Cahn-Hilliard systems with the Willmore regularization

NASA Astrophysics Data System (ADS)

Chen, Ying; Lowengrub, John; Shen, Jie; Wang, Cheng; Wise, Steven

2018-07-01

We develop efficient energy stable numerical methods for solving isotropic and strongly anisotropic Cahn-Hilliard systems with the Willmore regularization. The scheme, which involves adaptive mesh refinement and a nonlinear multigrid finite difference method, is constructed based on a convex splitting approach. We prove that, for the isotropic Cahn-Hilliard system with the Willmore regularization, the total free energy of the system is non-increasing for any time step and mesh sizes. A straightforward modification of the scheme is then used to solve the regularized strongly anisotropic Cahn-Hilliard system, and it is numerically verified that the discrete energy of the anisotropic system is also non-increasing, and can be efficiently solved by using the modified stable method. We present numerical results in both two and three dimensions that are in good agreement with those in earlier work on the topics. Numerical simulations are presented to demonstrate the accuracy and efficiency of the proposed methods.

Cooperative MIMO communication at wireless sensor network: an error correcting code approach.

PubMed

Islam, Mohammad Rakibul; Han, Young Shin

2011-01-01

Cooperative communication in wireless sensor network (WSN) explores the energy efficient wireless communication schemes between multiple sensors and data gathering node (DGN) by exploiting multiple input multiple output (MIMO) and multiple input single output (MISO) configurations. In this paper, an energy efficient cooperative MIMO (C-MIMO) technique is proposed where low density parity check (LDPC) code is used as an error correcting code. The rate of LDPC code is varied by varying the length of message and parity bits. Simulation results show that the cooperative communication scheme outperforms SISO scheme in the presence of LDPC code. LDPC codes with different code rates are compared using bit error rate (BER) analysis. BER is also analyzed under different Nakagami fading scenario. Energy efficiencies are compared for different targeted probability of bit error p(b). It is observed that C-MIMO performs more efficiently when the targeted p(b) is smaller. Also the lower encoding rate for LDPC code offers better error characteristics.

Cooperative MIMO Communication at Wireless Sensor Network: An Error Correcting Code Approach

PubMed Central

Islam, Mohammad Rakibul; Han, Young Shin

2011-01-01

Cooperative communication in wireless sensor network (WSN) explores the energy efficient wireless communication schemes between multiple sensors and data gathering node (DGN) by exploiting multiple input multiple output (MIMO) and multiple input single output (MISO) configurations. In this paper, an energy efficient cooperative MIMO (C-MIMO) technique is proposed where low density parity check (LDPC) code is used as an error correcting code. The rate of LDPC code is varied by varying the length of message and parity bits. Simulation results show that the cooperative communication scheme outperforms SISO scheme in the presence of LDPC code. LDPC codes with different code rates are compared using bit error rate (BER) analysis. BER is also analyzed under different Nakagami fading scenario. Energy efficiencies are compared for different targeted probability of bit error pb. It is observed that C-MIMO performs more efficiently when the targeted pb is smaller. Also the lower encoding rate for LDPC code offers better error characteristics. PMID:22163732

Efficient cooling of quantized vibrations using a four-level configuration

NASA Astrophysics Data System (ADS)

Yan, Lei-Lei; Zhang, Jian-Qi; Zhang, Shuo; Feng, Mang

2016-12-01

Cooling vibrational degrees of freedom down to ground states is essential to observation of quantum properties of systems with mechanical vibration. We propose two cooling schemes employing four internal levels of the systems, which achieve the ground-state cooling in an efficient fashion by completely deleting the carrier and first-order blue-sideband transitions. The schemes, based on quantum interference and Stark-shift gates, are robust to fluctuations of laser intensity and frequency. The feasibility of the schemes is justified using current laboratory technology. In practice, our proposal readily applies to a nanodiamond nitrogen-vacancy center levitated in an optical trap or attached to a cantilever.

The Weighting Is The Hardest Part: On The Behavior of the Likelihood Ratio Test and the Score Test Under a Data-Driven Weighting Scheme in Sequenced Samples

PubMed Central

Minică, Camelia C.; Genovese, Giulio; Hultman, Christina M.; Pool, René; Vink, Jacqueline M.; Neale, Michael C.; Dolan, Conor V.; Neale, Benjamin M.

2017-01-01

Sequence-based association studies are at a critical inflexion point with the increasing availability of exome-sequencing data. A popular test of association is the sequence kernel association test (SKAT). Weights are embedded within SKAT to reflect the hypothesized contribution of the variants to the trait variance. Because the true weights are generally unknown, and so are subject to misspecification, we examined the efficiency of a data-driven weighting scheme. We propose the use of a set of theoretically defensible weighting schemes, of which, we assume, the one that gives the largest test statistic is likely to capture best the allele frequency-functional effect relationship. We show that the use of alternative weights obviates the need to impose arbitrary frequency thresholds in sequence data association analyses. As both the score test and the likelihood ratio test (LRT) may be used in this context, and may differ in power, we characterize the behavior of both tests. We found that the two tests have equal power if the set of weights resembled the correct ones. However, if the weights are badly specified, the LRT shows superior power (due to its robustness to misspecification). With this data-driven weighting procedure the LRT detected significant signal in genes located in regions already confirmed as associated with schizophrenia – the PRRC2A (P=1.020E-06) and the VARS2 (P=2.383E-06) – in the Swedish schizophrenia case-control cohort of 11,040 individuals with exome-sequencing data. The score test is currently preferred for its computational efficiency and power. Indeed, assuming correct specification, in some circumstances the score test is the most powerful. However, LRT has the advantageous properties of being generally more robust and more powerful under weight misspecification. This is an important result given that, arguably, misspecified models are likely to be the rule rather than the exception in weighting-based approaches. PMID:28238293

Travelling Wave Pulse Coupled Oscillator (TWPCO) Using a Self-Organizing Scheme for Energy-Efficient Wireless Sensor Networks.

PubMed

Al-Mekhlafi, Zeyad Ghaleb; Hanapi, Zurina Mohd; Othman, Mohamed; Zukarnain, Zuriati Ahmad

2017-01-01

Recently, Pulse Coupled Oscillator (PCO)-based travelling waves have attracted substantial attention by researchers in wireless sensor network (WSN) synchronization. Because WSNs are generally artificial occurrences that mimic natural phenomena, the PCO utilizes firefly synchronization of attracting mating partners for modelling the WSN. However, given that sensor nodes are unable to receive messages while transmitting data packets (due to deafness), the PCO model may not be efficient for sensor network modelling. To overcome this limitation, this paper proposed a new scheme called the Travelling Wave Pulse Coupled Oscillator (TWPCO). For this, the study used a self-organizing scheme for energy-efficient WSNs that adopted travelling wave biologically inspired network systems based on phase locking of the PCO model to counteract deafness. From the simulation, it was found that the proposed TWPCO scheme attained a steady state after a number of cycles. It also showed superior performance compared to other mechanisms, with a reduction in the total energy consumption of 25%. The results showed that the performance improved by 13% in terms of data gathering. Based on the results, the proposed scheme avoids the deafness that occurs in the transmit state in WSNs and increases the data collection throughout the transmission states in WSNs.

Travelling Wave Pulse Coupled Oscillator (TWPCO) Using a Self-Organizing Scheme for Energy-Efficient Wireless Sensor Networks

PubMed Central

Hanapi, Zurina Mohd; Othman, Mohamed; Zukarnain, Zuriati Ahmad

2017-01-01

Recently, Pulse Coupled Oscillator (PCO)-based travelling waves have attracted substantial attention by researchers in wireless sensor network (WSN) synchronization. Because WSNs are generally artificial occurrences that mimic natural phenomena, the PCO utilizes firefly synchronization of attracting mating partners for modelling the WSN. However, given that sensor nodes are unable to receive messages while transmitting data packets (due to deafness), the PCO model may not be efficient for sensor network modelling. To overcome this limitation, this paper proposed a new scheme called the Travelling Wave Pulse Coupled Oscillator (TWPCO). For this, the study used a self-organizing scheme for energy-efficient WSNs that adopted travelling wave biologically inspired network systems based on phase locking of the PCO model to counteract deafness. From the simulation, it was found that the proposed TWPCO scheme attained a steady state after a number of cycles. It also showed superior performance compared to other mechanisms, with a reduction in the total energy consumption of 25%. The results showed that the performance improved by 13% in terms of data gathering. Based on the results, the proposed scheme avoids the deafness that occurs in the transmit state in WSNs and increases the data collection throughout the transmission states in WSNs. PMID:28056020

Resource optimized TTSH-URA for multimedia stream authentication in swallowable-capsule-based wireless body sensor networks.

PubMed

Wang, Wei; Wang, Chunqiu; Zhao, Min

2014-03-01

To ease the burdens on the hospitalization capacity, an emerging swallowable-capsule technology has evolved to serve as a remote gastrointestinal (GI) disease examination technique with the aid of the wireless body sensor network (WBSN). Secure multimedia transmission in such a swallowable-capsule-based WBSN faces critical challenges including energy efficiency and content quality guarantee. In this paper, we propose a joint resource allocation and stream authentication scheme to maintain the best possible video quality while ensuring security and energy efficiency in GI-WBSNs. The contribution of this research is twofold. First, we establish a unique signature-hash (S-H) diversity approach in the authentication domain to optimize video authentication robustness and the authentication bit rate overhead over a wireless channel. Based on the full exploration of S-H authentication diversity, we propose a new two-tier signature-hash (TTSH) stream authentication scheme to improve the video quality by reducing authentication dependence overhead while protecting its integrity. Second, we propose to combine this authentication scheme with a unique S-H oriented unequal resource allocation (URA) scheme to improve the energy-distortion-authentication performance of wireless video delivery in GI-WBSN. Our analysis and simulation results demonstrate that the proposed TTSH with URA scheme achieves considerable gain in both authenticated video quality and energy efficiency.

A robust trust establishment scheme for wireless sensor networks.

PubMed

Ishmanov, Farruh; Kim, Sung Won; Nam, Seung Yeob

2015-03-23

Security techniques like cryptography and authentication can fail to protect a network once a node is compromised. Hence, trust establishment continuously monitors and evaluates node behavior to detect malicious and compromised nodes. However, just like other security schemes, trust establishment is also vulnerable to attack. Moreover, malicious nodes might misbehave intelligently to trick trust establishment schemes. Unfortunately, attack-resistance and robustness issues with trust establishment schemes have not received much attention from the research community. Considering the vulnerability of trust establishment to different attacks and the unique features of sensor nodes in wireless sensor networks, we propose a lightweight and robust trust establishment scheme. The proposed trust scheme is lightweight thanks to a simple trust estimation method. The comprehensiveness and flexibility of the proposed trust estimation scheme make it robust against different types of attack and misbehavior. Performance evaluation under different types of misbehavior and on-off attacks shows that the detection rate of the proposed trust mechanism is higher and more stable compared to other trust mechanisms.

Highly efficient periodically poled KTP-isomorphs with large apertures and extreme domain aspect-ratios

NASA Astrophysics Data System (ADS)

Canalias, Carlota; Zukauskas, Andrius; Tjörnhamman, Staffan; Viotti, Anne-Lise; Pasiskevicius, Valdas; Laurell, Fredrik

2018-02-01

Since the early 1990's, a substantial effort has been devoted to the development of quasi-phased-matched (QPM) nonlinear devices, not only in ferroelectric oxides like LiNbO3, LiTaO3 and KTiOPO4 (KTP), but also in semiconductors as GaAs, and GaP. The technology to implement QPM structures in ferroelectric oxides has by now matured enough to satisfy the most basic frequency-conversion schemes without substantial modification of the poling procedures. Here, we present a qualitative leap in periodic poling techniques that allows us to demonstrate devices and frequency conversion schemes that were deemed unfeasible just a few years ago. Thanks to our short-pulse poling and coercive-field engineering techniques, we are able to demonstrate large aperture (5 mm) periodically poled Rb-doped KTP devices with a highly-uniform conversion efficiency over the whole aperture. These devices allow parametric conversion with energies larger than 60 mJ. Moreover, by employing our coercive-field engineering technique we fabricate highlyefficient sub-µm periodically poled devices, with periodicities as short as 500 nm, uniform over 1 mm-thick crystals, which allow us to realize mirrorless optical parametric oscillators with counter-propagating signal and idler waves. These novel devices present unique spectral and tuning properties, superior to those of conventional OPOs. Furthermore, our techniques are compatible with KTA, a KTP isomorph with extended transparency in the mid-IR range. We demonstrate that our highly-efficient PPKTA is superior both for mid-IR and for green light generation - as a result of improved transmission properties in the visible range. Our KTP-isomorph poling techniques leading to highly-efficient QPM devices will be presented. Their optical performance and attractive damage thresholds will be discussed.

Precise positioning of an ion in an integrated Paul trap-cavity system using radiofrequency signals

NASA Astrophysics Data System (ADS)

Kassa, Ezra; Takahashi, Hiroki; Christoforou, Costas; Keller, Matthias

2018-03-01

We report a novel miniature Paul ion trap design with an integrated optical fibre cavity which can serve as a building block for a fibre-linked quantum network. In such cavity quantum electrodynamic set-ups, the optimal coupling of the ions to the cavity mode is of vital importance and this is achieved by moving the ion relative to the cavity mode. The trap presented herein features an endcap-style design complemented with extra electrodes on which additional radiofrequency voltages are applied to fully control the pseudopotential minimum in three dimensions. This method lifts the need to use three-dimensional translation stages for moving the fibre cavity with respect to the ion and achieves high integrability, mechanical rigidity and scalability. Not based on modifying the capacitive load of the trap, this method leads to precise control of the pseudopotential minimum allowing the ion to be moved with precisions limited only by the ion's position spread. We demonstrate this by coupling the ion to the fibre cavity and probing the cavity mode profile.

Metallic lithium by quantum Monte Carlo

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

Sugiyama, G.; Zerah, G.; Alder, B.J.

Lithium was chosen as the simplest known metal for the first application of quantum Monte Carlo methods in order to evaluate the accuracy of conventional one-electron band theories. Lithium has been extensively studied using such techniques. Band theory calculations have certain limitations in general and specifically in their application to lithium. Results depend on such factors as charge shape approximations (muffin tins), pseudopotentials (a special problem for lithium where the lack of rho core states requires a strong pseudopotential), and the form and parameters chosen for the exchange potential. The calculations are all one-electron methods in which the correlation effectsmore » are included in an ad hoc manner. This approximation may be particularly poor in the high compression regime, where the core states become delocalized. Furthermore, band theory provides only self-consistent results rather than strict limits on the energies. The quantum Monte Carlo method is a totally different technique using a many-body rather than a mean field approach which yields an upper bound on the energies. 18 refs., 4 figs., 1 tab.« less

Pseudopotential calculations of AlSb under pressure

NASA Astrophysics Data System (ADS)

Algarni, H.; Al-Hagan, O. A.; Bouarissa, N.; Khan, M. A.; Alhuwaymel, T. F.

2018-02-01

The dependence on hydrostatic pressure of the electronic and optical properties of zinc-blende AlSb semiconducting material in the pressure range of 0-20 kbar has been reported using a pseudopotential approach. At zero pressure, our findings showed that the electron and heavy hole effective masses are 0.11 and 0.38 m0, respectively. Moreover, our results yielded values of 3.3289 and 11.08 for refractive index and high frequency dielectric constant, respectively. These results are found to be in good accord with experiment. Upon compression, all physical parameters of interest showed a monotonic behavior. The pressure-induced energy shifts for the optical transition related to band-gaps indicated that AlSb remains an indirect (D-X) band-gap semiconductor at pressures from 0 to 20 kbar. The trend in all features of interest versus pressure has been presented and discussed. It is found that the lattice parameter is reduced from 0.61355 to 0.60705 nm when pressure is raised from 0 to 20 kbar. The present investigation may be useful for mid-infrared lasers applications, detectors and communication devices.

Full-band quantum simulation of electron devices with the pseudopotential method: Theory, implementation, and applications

NASA Astrophysics Data System (ADS)

Pala, M. G.; Esseni, D.

2018-03-01

This paper presents the theory, implementation, and application of a quantum transport modeling approach based on the nonequilibrium Green's function formalism and a full-band empirical pseudopotential Hamiltonian. We here propose to employ a hybrid real-space/plane-wave basis that results in a significant reduction of the computational complexity compared to a full plane-wave basis. To this purpose, we provide a theoretical formulation in the hybrid basis of the quantum confinement, the self-energies of the leads, and the coupling between the device and the leads. After discussing the theory and the implementation of the new simulation methodology, we report results for complete, self-consistent simulations of different electron devices, including a silicon Esaki diode, a thin-body silicon field effect transistor (FET), and a germanium tunnel FET. The simulated transistors have technologically relevant geometrical features with a semiconductor film thickness of about 4 nm and a channel length ranging from 10 to 17 nm. We believe that the newly proposed formalism may find applications also in transport models based on ab initio Hamiltonians, as those employed in density functional theory methods.

Contact angle adjustment in equation-of-state-based pseudopotential model.

PubMed

Hu, Anjie; Li, Longjian; Uddin, Rizwan; Liu, Dong

2016-05-01

The single component pseudopotential lattice Boltzmann model has been widely applied in multiphase simulation due to its simplicity and stability. In many studies, it has been claimed that this model can be stable for density ratios larger than 1000. However, the application of the model is still limited to small density ratios when the contact angle is considered. The reason is that the original contact angle adjustment method influences the stability of the model. Moreover, simulation results in the present work show that, by applying the original contact angle adjustment method, the density distribution near the wall is artificially changed, and the contact angle is dependent on the surface tension. Hence, it is very inconvenient to apply this method with a fixed contact angle, and the accuracy of the model cannot be guaranteed. To solve these problems, a contact angle adjustment method based on the geometry analysis is proposed and numerically compared with the original method. Simulation results show that, with our contact angle adjustment method, the stability of the model is highly improved when the density ratio is relatively large, and it is independent of the surface tension.

Contact angle adjustment in equation-of-state-based pseudopotential model

NASA Astrophysics Data System (ADS)

Hu, Anjie; Li, Longjian; Uddin, Rizwan; Liu, Dong

2016-05-01

The single component pseudopotential lattice Boltzmann model has been widely applied in multiphase simulation due to its simplicity and stability. In many studies, it has been claimed that this model can be stable for density ratios larger than 1000. However, the application of the model is still limited to small density ratios when the contact angle is considered. The reason is that the original contact angle adjustment method influences the stability of the model. Moreover, simulation results in the present work show that, by applying the original contact angle adjustment method, the density distribution near the wall is artificially changed, and the contact angle is dependent on the surface tension. Hence, it is very inconvenient to apply this method with a fixed contact angle, and the accuracy of the model cannot be guaranteed. To solve these problems, a contact angle adjustment method based on the geometry analysis is proposed and numerically compared with the original method. Simulation results show that, with our contact angle adjustment method, the stability of the model is highly improved when the density ratio is relatively large, and it is independent of the surface tension.

Few-layer and symmetry-breaking effects on the electrical properties of ordered CF3Cl phases on graphene

NASA Astrophysics Data System (ADS)

Morales-Cifuentes, Josue; Wang, Yilin; Reutt-Robey, Janice; Einstein, T. L.

2014-03-01

An effective pseudopotential mechanism for breaking the inherent sub-lattice symmetry of graphene has been studied using DFT calculations on hexagonal boron nitride. Electrical detection of CF3Cl phase transitions on graphene shows the existence of a commensurate ordered phase in which this can be tested. We study the electronic properties of this phase using VASP ver 5.3.3, with ab initio van der Waals density functionals (vdW-DF1 and vdW-DF2). Consistent with a physisorbed phase, binding energies and charge transfer per CF3Cl molecule are calculated to be on the order of 280meV and 0.01e, respectively. By exploring different coverages and orientations of this ordered phase we are able to open a band gap in some configurations; said gap is in the range of 8 to 80meV depending on the strength of the effective pseudopotential. Furthermore, we calculate the screening of these effects in bi-layer and tri-layer graphene. Work supported by NSF-MRSEC at UMD, grant DMR 05-20471 and NSF-CHE 13-05892.

Influence of collective nonideal shielding on fusion reaction in partially ionized classical nonideal plasmas

NASA Astrophysics Data System (ADS)

Lee, Myoung-Jae; Jung, Young-Dae

2017-04-01

The collective nonideal effects on the nuclear fusion reaction process are investigated in partially ionized classical nonideal hydrogen plasmas. The effective pseudopotential model taking into account the collective and plasma shielding effects is applied to describe the interaction potential in nonideal plasmas. The analytic expressions of the Sommerfeld parameter, the fusion penetration factor, and the cross section for the nuclear fusion reaction in nonideal plasmas are obtained as functions of the nonideality parameter, Debye length, and relative kinetic energy. It is found that the Sommerfeld parameter is suppressed due to the influence of collective nonideal shielding. However, the collective nonideal shielding is found to enhance the fusion penetration factor in partially ionized classical nonideal plasmas. It is also found that the fusion penetration factors in nonideal plasmas represented by the pseudopotential model are always greater than those in ideal plasmas represented by the Debye-Hückel model. In addition, it is shown that the collective nonideal shielding effect on the fusion penetration factor decreases with an increase of the kinetic energy.

Superconducting state parameters of bulk amorphous alloys

NASA Astrophysics Data System (ADS)

Vora, A. M.

2012-12-01

Well recognized empty core pseudopotential of Ashcroft is used to investigate the superconducting state parameters viz; electron-phonon coupling strength λ, Coulomb pseudopotential μ*, transition temperature T C , isotope effect exponent α and effective interaction strength N O V of some (Ni33Zr67)1- x V x ( x = 0, 0.05, 0.1, 0.15) bulk amorphous alloys. We have incorporated five different types of local field correction functions, proposed by Hartree (H), Taylor (T), Ichimaru-Utsumi (IU), Farid et al. (F) and Sarkar et al. (S) to show the effect of exchange and correlation on the aforesaid properties. Very strong influence of the various exchange and correlation functions is concluded from the present study. The T C obtained from local field correction function proposed by Sarkar et al. (S) is in excellent agreement with available theoretical data. Quadratic T C equation has been proposed providing successfully the T C values of bulk amorphous alloys under consideration. Also, the present results are found in qualitative agreement with other such earlier reported data, which confirm the superconducting phase in the s bulk amorphous alloys.