Differential Deformability of the DNA Minor Groove and Altered BI/BII Backbone Conformational Equilibrium by the Monovalent Ions Li+, Na+, K+ and Rb+ via Water-Mediated Hydrogen Bonding

PubMed Central

Savelyev, Alexey; MacKerell, Alexander D.

2015-01-01

Recently, we reported the differential impact of the monovalent cations Li+, Na+, K+ and Rb+ on DNA conformational properties. These were identified from variations in the calculated solution-state X-ray DNA spectra as a function of the ion type in the solvation buffer in MD simulations using our recently developed polarizable force field based on the classical Drude oscillator. Changes in the DNA structure were found to mainly involve variations in the minor groove width. Because minor groove dimensions vary significantly in protein-DNA complexes and have been shown to play a critical role in both specific and nonspecific DNA readout, understanding the origins of the observed differential DNA modulation by the first-group monovalent ions is of great biological importance. In the present study we show that the primary microscopic mechanism for the phenomenon is the formation of the water-mediated hydrogen bonds between solvated cations located inside the minor groove and simultaneously to two DNA strands, a process whose intensity and impact on DNA structure depends on both the type of the ion and DNA sequence. Additionally, it is shown that formation of such ion-DNA hydrogen bond complexes appreciably modulates the conformation of the backbone by increasing the population of the BII substate. Notably, the differential impact of the ions on DNA conformational behavior is only predicted by the Drude polarizable model for DNA, with virtually no effect observed from MD simulations utilizing the additive CHARMM36 model. Analysis of dipole moments of the water shows the Drude SWM4 model to possess high sensitivity to changes in the local environment, which indicates the important role of electronic polarization in the salt-dependent conformational properties. This also suggests that inclusion of polarization effects is required to model even relatively simple biological systems such as DNA in various ionic solutions. PMID:26575937

Plasma versus Drude Modeling of the Casimir Force: Beyond the Proximity Force Approximation

NASA Astrophysics Data System (ADS)

Hartmann, Michael; Ingold, Gert-Ludwig; Neto, Paulo A. Maia

2017-07-01

We calculate the Casimir force and its gradient between a spherical and a planar gold surface. Significant numerical improvements allow us to extend the range of accessible parameters into the experimental regime. We compare our numerically exact results with those obtained within the proximity force approximation (PFA) employed in the analysis of all Casimir force experiments reported in the literature so far. Special attention is paid to the difference between the Drude model and the dissipationless plasma model at zero frequency. It is found that the correction to PFA is too small to explain the discrepancy between the experimental data and the PFA result based on the Drude model. However, it turns out that for the plasma model, the corrections to PFA lie well outside the experimental bound obtained by probing the variation of the force gradient with the sphere radius [D. E. Krause et al., Phys. Rev. Lett. 98, 050403 (2007), 10.1103/PhysRevLett.98.050403]. The corresponding corrections based on the Drude model are significantly smaller but still in violation of the experimental bound for small distances between plane and sphere.

Drude conductivity exhibited by chemically synthesized reduced graphene oxide

NASA Astrophysics Data System (ADS)

Younas, Daniyal; Javed, Qurat-ul-Ain; Fatima, Sabeen; Kalsoom, Riffat; Abbas, Hussain; Khan, Yaqoob

2017-09-01

Electrical conductance in graphene layers having Drude like response due to massless Dirac fermions have been well explained theoretically as well as experimentally. In this paper Drude like electrical conductivity response of reduced graphene oxide synthesized by chemical route is presented. A method slightly different from conventional methods is used to synthesize graphene oxide which is then converted to reduced graphene oxide. Various analytic techniques were employed to verify the successful oxidation and reductions in the process and were also used to measure various parameters like thickness of layers and conductivity. Obtained reduced graphene oxide has very thin layers of thickness around 13 nm on average and reduced graphene oxide has average thickness below 20 nm. Conductivity of the reduced graphene was observed to have Drude like response which is explained on basis of Drude model for conductors.

Terahertz time-domain measurement of non-Drude conductivity in silver nanowire thin films for transparent electrode applications

NASA Astrophysics Data System (ADS)

Kim, Jaeseok; Maeng, Inhee; Jung, Jongwook; Song, Hyunjoon; Son, Joo-Hiuk; Kim, Kilsuk; Lee, Jaeik; Kim, Chul-Hong; Chae, Geesung; Jun, Myungchul; Hwang, YongKee; Jeong Lee, Su; Myoung, Jae-Min; Choi, Hyunyong

2013-01-01

We have investigated the complex conductivity of silver nanowire thin films using terahertz time-domain spectroscopy. Maxwell-Garnett effective medium theory, which accounts for the effective complex conductivity of silver nanowires, is presented in detail theoretically and experimentally. The conductivity of nanowires exhibits a characteristic non-Drude response in which the applied terahertz field is polarized in the longitudinal nanowire direction. The non-Drude responses of the silver nanowires are explained by the Gans approximation and the Drude-Smith model, and both agree well with the experimental data. Our results provide a basis for further explorations of charge carrier dynamics in nanowire-based transparent electrode applications.

Generalization of the van der Pauw Method: Analyzing Longitudinal Magnetoresistance Asymmetry to Quantify Doping Gradients

NASA Astrophysics Data System (ADS)

Grayson, M.; Zhou, Wang; Yoo, Heun-Mo; Prabhu-Gaunkar, S.; Tiemann, L.; Reichl, C.; Wegscheider, W.

A longitudinal magnetoresistance asymmetry (LMA) between a positive and negative magnetic field is known to occur in both the extreme quantum limit and the classical Drude limit in samples with a nonuniform doping density. By analyzing the current stream function in van der Pauw measurement geometry, it is shown that the electron density gradient can be quantitatively deduced from this LMA in the Drude regime. Results agree with gradients interpolated from local densities calibrated across an entire wafer, establishing a generalization of the van der Pauw method to quantify density gradients. Results will be shown of various semoconductor systems where this method is applied, from bulk doped semiconductors, to exfoliated 2D materials. McCormick Catalyst Award from Northwestern University, EECS Bridge Funding, and AFOSR FA9550-15-1-0247.

The temperature dependence of optical properties of tungsten in the visible and near-infrared domains: an experimental and theoretical study

NASA Astrophysics Data System (ADS)

Minissale, Marco; Pardanaud, Cedric; Bisson, Régis; Gallais, Laurent

2017-11-01

The knowledge of optical properties of tungsten at high temperatures is of crucial importance in fields such as nuclear fusion and aerospace applications. The optical properties of tungsten are well known at room temperature, but little has been done at temperatures between 300 K and 1000 K in the visible and near-infrared domains. Here, we investigate the temperature dependence of tungsten reflectivity from the ambient to high temperatures (<1000 K) in the 500-1050 nm spectral range, a region where interband transitions make a strong contribution. Experimental measurements, performed via a spectroscopic system coupled with laser remote heating, show that tungsten’s reflectivity increases with temperature and wavelength. We have described these dependences through a Fresnel and two Lorentz-Drude models. The Fresnel model accurately reproduces the experimental curve at a given temperature, but it is able to simulate the temperature dependency of reflectivity only thanks to an ad hoc choice of temperature formulae for the refractive indexes. Thus, a less empirical approach, based on Lorentz-Drude models, is preferred to describe the interaction of light and charge carriers in the solid. The first Lorentz-Drude model, which includes a temperature dependency on intraband transitions, fits experimental results only qualitatively. The second Lorentz-Drude model includes in addition a temperature dependency on interband transitions. It is able to reproduce the experimental results quantitatively, highlighting a non-trivial dependence of interband transitions as a function of temperature. Eventually, we use these temperature dependent Lorentz-Drude models to evaluate the total emissivity of tungsten from 300 K to 3500 K, and we compare our experimental and theoretical findings with previous results.

Analogy for Drude's Free Electron Model to Promote Students' Understanding of Electric Circuits in Lower Secondary School

ERIC Educational Resources Information Center

de Almeida, Maria José B. M.; Salvador, Andreia; Costa, Maria Margarida R. R.

2014-01-01

Aiming at a deep understanding of some basic concepts of electric circuits in lower secondary schools, this work introduces an analogy between the behavior of children playing in a school yard with a central lake, subject to different conditions, rules, and stimuli, and Drude's free electron model of metals. Using this analogy from the first…

Modeling of coherent ultrafast magneto-optical experiments: Light-induced molecular mean-field model

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

Hinschberger, Y.; Hervieux, P.-A.

2015-12-28

We present calculations which aim to describe coherent ultrafast magneto-optical effects observed in time-resolved pump-probe experiments. Our approach is based on a nonlinear semi-classical Drude-Voigt model and is used to interpret experiments performed on nickel ferromagnetic thin film. Within this framework, a phenomenological light-induced coherent molecular mean-field depending on the polarizations of the pump and probe pulses is proposed whose microscopic origin is related to a spin-orbit coupling involving the electron spins of the material sample and the electric field of the laser pulses. Theoretical predictions are compared to available experimental data. The model successfully reproduces the observed experimental trendsmore » and gives meaningful insight into the understanding of magneto-optical rotation behavior in the ultrafast regime. Theoretical predictions for further experimental studies are also proposed.« less

Current Thermal Emission from Photonic Nanostructures Composed of TA, W, GE, and HFO2 Thin Films

DTIC Science & Technology

2015-03-01

absorptive wavelength bands in the SWIR to LWIR range. Ellipsometric measurements and models were used in order to extract the optical constants of thin...parts of the complex dielectric function of tungsten at 294 K (room temperature) , 1100 K, 1600 K as calculated from the Drude model , Eq (25...real part and k is the imaginary. Values were obtained using the Drude model , Eq (25), with the measured optical parameters in Table 1 from [67] at

Paul Drude's Prediction of Nonreciprocal Mutual Inductance for Tesla Transformers

PubMed Central

McGuyer, Bart

2014-01-01

Inductors, transmission lines, and Tesla transformers have been modeled with lumped-element equivalent circuits for over a century. In a well-known paper from 1904, Paul Drude predicts that the mutual inductance for an unloaded Tesla transformer should be nonreciprocal. This historical curiosity is mostly forgotten today, perhaps because it appears incorrect. However, Drude's prediction is shown to be correct for the conditions treated, demonstrating the importance of constraints in deriving equivalent circuits for distributed systems. The predicted nonreciprocity is not fundamental, but instead is an artifact of the misrepresentation of energy by an equivalent circuit. The application to modern equivalent circuits is discussed. PMID:25542040

Paul Drude's prediction of nonreciprocal mutual inductance for Tesla transformers.

PubMed

McGuyer, Bart

2014-01-01

Inductors, transmission lines, and Tesla transformers have been modeled with lumped-element equivalent circuits for over a century. In a well-known paper from 1904, Paul Drude predicts that the mutual inductance for an unloaded Tesla transformer should be nonreciprocal. This historical curiosity is mostly forgotten today, perhaps because it appears incorrect. However, Drude's prediction is shown to be correct for the conditions treated, demonstrating the importance of constraints in deriving equivalent circuits for distributed systems. The predicted nonreciprocity is not fundamental, but instead is an artifact of the misrepresentation of energy by an equivalent circuit. The application to modern equivalent circuits is discussed.

Size- and temperature-dependent Hamaker constants for heterogeneous systems of interacting nanoparticles

NASA Astrophysics Data System (ADS)

Pinchuk, P.; Pinchuk, A. O.

2016-09-01

Hamaker-Lifshitz constants are used to calculate van der Waals interaction forces between small particles in solution. Typically, these constants are size-independent and material specific. According to the Lifshitz theory, the Hamaker-Lifshitz constants can be calculated by taking integrals that include the dielectric permittivity, as a function of frequency, of the interacting particles and the medium around particles. The dielectric permittivity of interacting metal nanoparticles can be calculated using the free-electron Drude model for metals. For bulk metals, the Drude model does is size independent. However, the conducting electrons in small metal nanoparticles exhibit surface scattering, which changes the complex dielectric permittivity function. Additionally, the Drude model can be modified to include temperature dependence. That is, an increase in temperature leads to thermal volume expansion and increased phonon population, which affect the scattering rate of the electrons and the plasma frequency. Both of these terms contribute significantly to the Drude model for the dielectric permittivity of the particles. In this work, we show theoretically that scattering of the free conducting electrons inside noble metal nanoparticles with the size of 1 - 50 nm leads to size-dependent dielectric permittivity and Hamaker-Lifshitz constants. In addition, we calculate numerically the Hamaker-Lifshitz constants for a variety of temperatures. The results of the study might be of interest for understanding colloidal stability of metal nanoparticles.

Drude analysis of transition metal nitride films for solar control and low-E multilayers

NASA Astrophysics Data System (ADS)

Veszelei, Monica; Ribbing, Carl-Gustaf; Roos, Arne

1994-09-01

The Drude-like behavior of the group IVB metal nitrides: TiN, ZrN and HfN furnishes the physical basis for the use of these hard, inert materials as replacement for noble metals in optically selective multilayers. A low value of the refractive index, n, in the visible region and rapidly increasing extinction coefficient, k, when the wavelength increases into the infrared, is characteristic for these nitrides, although to a lesser extent than for the noble metals. A screened Drude model can be fitted to the experimental dielectric function over the near infrared and at least part of the visible spectrum to determine the parameters: plasma resonance energy hvp and relaxation time (tau) . Systematic studies of TiN and ZrN films show that n increases with decreasing film thickness below 60 nm when the film transmits. This increase can be modelled with a increasing Drude parameter (tau) and has previously been explained as an extrinsic effect from defects etc. It is argued that most of this change can be understood as an effect of diffuse scattering against the back surface of the film and is therefore not cured by improvements in deposition technology.

Terahertz conductivity of MnSi thin films

NASA Astrophysics Data System (ADS)

Dodge, J.; Mohtashemi, Laleh; Farahani, Amir; Karhu, Eric; Monchesky, Theodore

2013-03-01

We present measurements of the low-frequency optical conductivity of MnSi thin films, using time-domain terahertz spectroscopy. At low temperatures and low frequencies, we extract the DC resistivity, scattering life time and plasma frequency from a Drude fit. We obtain a value of ωp ~= 1 . 0 eV, which can be used to estimate the renormalization coefficient through comparison with band theory. At higher temperatures, deviations from Drude behavior are observed, suggesting a loss of quasi-particle coherence. In the region of low temperatures and high frequencies, we see evidence for a crossover to the anomalous power law dependence observed by Mena et al. As the temperature increases, the anomalous frequency dependence becomes more pronounced, and the plasma frequency inferred from a Drude fit decreases dramatically. Above T ~ 50 K, σ2 (ω) develops a negative slope that is inconsistent with both a Drude model and the anomalous power law observed earlier, indicating a sharp pseudogap in the conductivity spectrum.

Resolving dispersion and induction components for polarisable molecular simulations of ionic liquids

NASA Astrophysics Data System (ADS)

Pádua, Agílio A. H.

2017-05-01

One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable electron clouds. Polarisation can be included through fluctuating charges, induced multipoles, or Drude dipoles. This work uses Drude dipoles and is focused on room-temperature ionic liquids, for which fixed-charge models predict too slow dynamics. The aim of this study is to devise a strategy to adapt existing non-polarisable force fields upon addition of polarisation, because induction was already contained to an extent, implicitly, due to parametrisation against empirical data. Therefore, a fraction of the van der Waals interaction energy should be subtracted so that the Lennard-Jones terms only account for dispersion and the Drude dipoles for induction. Symmetry-adapted perturbation theory is used to resolve the dispersion and induction terms in dimers and to calculate scaling factors to reduce the Lennard-Jones terms from the non-polarisable model. Simply adding Drude dipoles to an existing fixed-charge model already improves the prediction of transport properties, increasing diffusion coefficients, and lowering the viscosity. Scaling down the Lennard-Jones terms leads to still faster dynamics and densities that match experiment extremely well. The concept developed here improves the overall prediction of density and transport properties and can be adapted to other models and systems. In terms of microscopic structure of the ionic liquids, the inclusion of polarisation and the down-scaling of Lennard-Jones terms affect only slightly the ordering of the first shell of counterions, leading to small decreases in coordination numbers. Remarkably, the effect of polarisation is major beyond first neighbours, significantly weakening spatial correlations, a structural effect that is certainly related to the faster dynamics of polarisable models.

Canonical Drude Weight for Non-integrable Quantum Spin Chains

NASA Astrophysics Data System (ADS)

Mastropietro, Vieri; Porta, Marcello

2018-03-01

The Drude weight is a central quantity for the transport properties of quantum spin chains. The canonical definition of Drude weight is directly related to Kubo formula of conductivity. However, the difficulty in the evaluation of such expression has led to several alternative formulations, accessible to different methods. In particular, the Euclidean, or imaginary-time, Drude weight can be studied via rigorous renormalization group. As a result, in the past years several universality results have been proven for such quantity at zero temperature; remarkably, the proofs work for both integrable and non-integrable quantum spin chains. Here we establish the equivalence of Euclidean and canonical Drude weights at zero temperature. Our proof is based on rigorous renormalization group methods, Ward identities, and complex analytic ideas.

Diffusion in Deterministic Interacting Lattice Systems

NASA Astrophysics Data System (ADS)

Medenjak, Marko; Klobas, Katja; Prosen, Tomaž

2017-09-01

We study reversible deterministic dynamics of classical charged particles on a lattice with hard-core interaction. It is rigorously shown that the system exhibits three types of transport phenomena, ranging from ballistic, through diffusive to insulating. By obtaining an exact expressions for the current time-autocorrelation function we are able to calculate the linear response transport coefficients, such as the diffusion constant and the Drude weight. Additionally, we calculate the long-time charge profile after an inhomogeneous quench and obtain diffusive profilewith the Green-Kubo diffusion constant. Exact analytical results are corroborated by Monte Carlo simulations.

Dispersion relation of a surface wave at a rough metal-air interface

DOE PAGES

Kotelnikov, Igor; Stupakov, Gennady

2016-11-28

Here, we derived a dispersion relation of a surface wave at a rough metal-air interface. In contrast to previous publications, we assumed that an intrinsic surface impedance due to a finite electric conductivity of the metal can be of the same order as the roughness-induced impedance. We then applied our results to the analysis of a long-standing problem of the discrepancy between the experimental data on the propagation of surface waves in the terahertz range of frequencies and the classical Drude theory.

Universal Faraday Rotation in HgTe Wells with Critical Thickness.

PubMed

Shuvaev, A; Dziom, V; Kvon, Z D; Mikhailov, N N; Pimenov, A

2016-09-09

The universal value of the Faraday rotation angle close to the fine structure constant (α≈1/137) is experimentally observed in thin HgTe quantum wells with a thickness on the border between trivial insulating and the topologically nontrivial Dirac phases. The quantized value of the Faraday angle remains robust in the broad range of magnetic fields and gate voltages. Dynamic Hall conductivity of the holelike carriers extracted from the analysis of the transmission data shows a theoretically predicted universal value of σ_{xy}=e^{2}/h, which is consistent with the doubly degenerate Dirac state. On shifting the Fermi level by the gate voltage, the effective sign of the charge carriers changes from positive (holes) to negative (electrons). The electronlike part of the dynamic response does not show quantum plateaus and is well described within the classical Drude model.

Drude-jellium model for the microwave conductivity of electrolyte solutions

NASA Astrophysics Data System (ADS)

Nhan, Tran Thi; Theu, Luong Thi; Tuan, Le; Viet, Nguyen Ai

2018-05-01

The microwave conductivity characteristics of electrolyte solutions have attracted much interest of researchers because a good understanding of their properties plays a key role to study fundamental processes in biology and chemistry. In this work, we consider the solution of sodium chloride as a plasma consisting of ions with water background. Its plasmon frequency is calculated by the jellium theory. The linear dependence of the microwave conductivity on the ion concentration of the electrolyte solutions is explained by a microscopic approach and described by a combination of this plasmon relationship and the simplified Drude formula for dielectric constant. Furthermore, the dependence of the microwave conductivity on the frequency of the salt solution is also examined. We suggest that it obeys the logistic distribution. We found a good agreement between theoretical calculations and experimental data. The values of the damping coefficient γ for the conductive solutions at low frequencies and the cutting frequency are estimated. The linear dependence of the diffusion coefficient on the temperature of the salt solution is also shown, in similarity with the result in the other model. The application of the Drude-jellium model could be done for the other electrolyte solutions in order to study theirs electro-dynamic properties.

Terahertz spectroscopic evidence of non-Fermi-liquid-like behavior in structurally modulated PrNi O3 thin films

NASA Astrophysics Data System (ADS)

Phanindra, V. Eswara; Agarwal, Piyush; Rana, D. S.

2018-01-01

The intertwined and competing energy scales of various interactions in rare-earth nickelates R Ni O3 (R =La to Lu) hold potential for a wide range of exotic ground states realized upon structural modulation. Using terahertz (THz) spectroscopy, the low-energy dynamics of a novel non-Fermi liquid (NFL) metallic phase induced in compressive PrNi O3 thin film was studied by evaluating the quasiparticle scattering rate in the light of two distinct models over a wide temperature range. First, evaluating THz conductivity in the framework of extended Drude model, the frequency-dependent scattering rate is found to deviate from the Landau Fermi liquid (LFL) behavior, thus, suggesting NFL-like phase at THz frequencies. Second, fitting THz conductivity to the multiband Drude-Lorentz model reveals the band-dependent scattering rates and provides microscopic interpretation of the carriers contributing to the Drude modes. This is first evidence of NFL-like behavior in nickelates at THz frequencies consistent with dc conductivity, which also suggests that THz technology is indispensable in understanding emerging electronic phases and associated phenomena. We further demonstrate that the metal-insulator transition in nickelates has the potential to design efficient THz modulators.

Electronic transport coefficients in plasmas using an effective energy-dependent electron-ion collision-frequency

NASA Astrophysics Data System (ADS)

Faussurier, G.; Blancard, C.; Combis, P.; Decoster, A.; Videau, L.

2017-10-01

We present a model to calculate the electrical and thermal electronic conductivities in plasmas using the Chester-Thellung-Kubo-Greenwood approach coupled with the Kramers approximation. The divergence in photon energy at low values is eliminated using a regularization scheme with an effective energy-dependent electron-ion collision-frequency. Doing so, we interpolate smoothly between the Drude-like and the Spitzer-like regularizations. The model still satisfies the well-known sum rule over the electrical conductivity. Such kind of approximation is also naturally extended to the average-atom model. A particular attention is paid to the Lorenz number. Its nondegenerate and degenerate limits are given and the transition towards the Drude-like limit is proved in the Kramers approximation.

Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates

NASA Astrophysics Data System (ADS)

Small, Meagan C.; Aytenfisu, Asaminew H.; Lin, Fang-Yu; He, Xibing; MacKerell, Alexander D.

2017-04-01

The majority of computer simulations exploring biomolecular function employ Class I additive force fields (FF), which do not treat polarization explicitly. Accordingly, much effort has been made into developing models that go beyond the additive approximation. Development and optimization of the Drude polarizable FF has yielded parameters for selected lipids, proteins, DNA and a limited number of carbohydrates. The work presented here details parametrization of aliphatic aldehydes and ketones (viz. acetaldehyde, propionaldehyde, butaryaldehyde, isobutaryaldehyde, acetone, and butanone) as well as their associated acyclic sugars ( d-allose and d-psicose). LJ parameters are optimized targeting experimental heats of vaporization and molecular volumes, while the electrostatic parameters are optimized targeting QM water interactions, dipole moments, and molecular polarizabilities. Bonded parameters are targeted to both QM and crystal survey values, with the models for ketones and aldehydes shown to be in good agreement with QM and experimental target data. The reported heats of vaporization and molecular volumes represent a compromise between the studied model compounds. Simulations of the model compounds show an increase in the magnitude and the fluctuations of the dipole moments in moving from gas phase to condensed phases, which is a phenomenon that the additive FF is intrinsically unable to reproduce. The result is a polarizable model for aliphatic ketones and aldehydes including the acyclic sugars d-allose and d-psicose, thereby extending the available biomolecules in the Drude polarizable FF.

Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates.

PubMed

Small, Meagan C; Aytenfisu, Asaminew H; Lin, Fang-Yu; He, Xibing; MacKerell, Alexander D

2017-04-01

The majority of computer simulations exploring biomolecular function employ Class I additive force fields (FF), which do not treat polarization explicitly. Accordingly, much effort has been made into developing models that go beyond the additive approximation. Development and optimization of the Drude polarizable FF has yielded parameters for selected lipids, proteins, DNA and a limited number of carbohydrates. The work presented here details parametrization of aliphatic aldehydes and ketones (viz. acetaldehyde, propionaldehyde, butaryaldehyde, isobutaryaldehyde, acetone, and butanone) as well as their associated acyclic sugars (D-allose and D-psicose). LJ parameters are optimized targeting experimental heats of vaporization and molecular volumes, while the electrostatic parameters are optimized targeting QM water interactions, dipole moments, and molecular polarizabilities. Bonded parameters are targeted to both QM and crystal survey values, with the models for ketones and aldehydes shown to be in good agreement with QM and experimental target data. The reported heats of vaporization and molecular volumes represent a compromise between the studied model compounds. Simulations of the model compounds show an increase in the magnitude and the fluctuations of the dipole moments in moving from gas phase to condensed phases, which is a phenomenon that the additive FF is intrinsically unable to reproduce. The result is a polarizable model for aliphatic ketones and aldehydes including the acyclic sugars D-allose and D-psicose, thereby extending the available biomolecules in the Drude polarizable FF.

Drude Polarizable Force Field for Aliphatic Ketones and Aldehydes, and their Associated Acyclic Carbohydrates

PubMed Central

Small, Meagan C.; Aytenfisu, Asaminew H.; Lin, Fang-Yu; He, Xibing; MacKerell, Alexander D.

2017-01-01

The majority of computer simulations exploring biomolecular function employ Class I additive force fields (FF), which do not treat polarization explicitly. Accordingly, much effort has been made into developing models that go beyond the additive approximation. Development and optimization of the Drude polarizable FF has yielded parameters for selected lipids, proteins, DNA and a limited number of carbohydrates. The work presented here details parametrization of aliphatic aldehydes and ketones (viz. acetaldehyde, propionaldehyde, butaryaldehyde, isobutaryaldehyde, acetone, and butanone) as well as their associated acyclic sugars (D-allose and D-psicose). LJ parameters are optimized targeting experimental heats of vaporization and molecular volumes, while the electrostatic parameters are optimized targeting QM water interactions, dipole moments, and molecular polarizabilities. Bonded parameters are targeted to both QM and crystal survey values, with the models for ketones and aldehydes shown to be in good agreement with QM and experimental target data. The reported heats of vaporization and molecular volumes represent a compromise between the studied model compounds. Simulations of the model compounds show an increase in the magnitude and the fluctuations of the dipole moments in moving from gas phase to condensed phases, which is a phenomenon that the additive FF is intrinsically unable to reproduce. The result is a polarizable model for aliphatic ketones and aldehydes including the acyclic sugars D-allose and D-psicose, thereby extending the available biomolecules in the Drude polarizable FF. PMID:28190218

Electrical tuning of a quantum plasmonic resonance

DOE PAGES

Liu, Xiaoge; Kang, Ju -Hyung; Yuan, Hongtao; ...

2017-06-12

Surface plasmon (SP) excitations in metals facilitate confinement of light into deep-subwavelength volumes and can induce strong light–matter interaction. Generally, the SP resonances supported by noble metal nanostructures are explained well by classical models, at least until the nanostructure size is decreased to a few nanometres, approaching the Fermi wavelength λ F of the electrons. Although there is a long history of reports on quantum size effects in the plasmonic response of nanometre-sized metal particles systematic experimental studies have been hindered by inhomogeneous broadening in ensemble measurements, as well as imperfect control over size, shape, faceting, surface reconstructions, contamination, chargingmore » effects and surface roughness in single-particle measurements. In particular, observation of the quantum size effect in metallic films and its tuning with thickness has been challenging as they only confine carriers in one direction. Here, we show active tuning of quantum size effects in SP resonances supported by a 20-nm-thick metallic film of indium tin oxide (ITO), a plasmonic material serving as a low-carrier-density Drude metal. An ionic liquid (IL) is used to electrically gate and partially deplete the ITO layer. The experiment shows a controllable and reversible blue-shift in the SP resonance above a critical voltage. As a result, a quantum-mechanical model including the quantum size effect reproduces the experimental results, whereas a classical model only predicts a red shift.« less

Electrical tuning of a quantum plasmonic resonance

NASA Astrophysics Data System (ADS)

Liu, Xiaoge; Kang, Ju-Hyung; Yuan, Hongtao; Park, Junghyun; Kim, Soo Jin; Cui, Yi; Hwang, Harold Y.; Brongersma, Mark L.

2017-09-01

Surface plasmon (SP) excitations in metals facilitate confinement of light into deep-subwavelength volumes and can induce strong light-matter interaction. Generally, the SP resonances supported by noble metal nanostructures are explained well by classical models, at least until the nanostructure size is decreased to a few nanometres, approaching the Fermi wavelength λF of the electrons. Although there is a long history of reports on quantum size effects in the plasmonic response of nanometre-sized metal particles, systematic experimental studies have been hindered by inhomogeneous broadening in ensemble measurements, as well as imperfect control over size, shape, faceting, surface reconstructions, contamination, charging effects and surface roughness in single-particle measurements. In particular, observation of the quantum size effect in metallic films and its tuning with thickness has been challenging as they only confine carriers in one direction. Here, we show active tuning of quantum size effects in SP resonances supported by a 20-nm-thick metallic film of indium tin oxide (ITO), a plasmonic material serving as a low-carrier-density Drude metal. An ionic liquid (IL) is used to electrically gate and partially deplete the ITO layer. The experiment shows a controllable and reversible blue-shift in the SP resonance above a critical voltage. A quantum-mechanical model including the quantum size effect reproduces the experimental results, whereas a classical model only predicts a red shift.

Universal Faraday Rotation in HgTe Wells with Critical Thickness

NASA Astrophysics Data System (ADS)

Shuvaev, A.; Dziom, V.; Kvon, Z. D.; Mikhailov, N. N.; Pimenov, A.

2016-09-01

The universal value of the Faraday rotation angle close to the fine structure constant (α ≈1 /137 ) is experimentally observed in thin HgTe quantum wells with a thickness on the border between trivial insulating and the topologically nontrivial Dirac phases. The quantized value of the Faraday angle remains robust in the broad range of magnetic fields and gate voltages. Dynamic Hall conductivity of the holelike carriers extracted from the analysis of the transmission data shows a theoretically predicted universal value of σx y=e2/h , which is consistent with the doubly degenerate Dirac state. On shifting the Fermi level by the gate voltage, the effective sign of the charge carriers changes from positive (holes) to negative (electrons). The electronlike part of the dynamic response does not show quantum plateaus and is well described within the classical Drude model.

Competition among Li+, Na+, K+ and Rb+ Monovalent Ions for DNA in Molecular Dynamics Simulations using the Additive CHARMM36 and Drude Polarizable Force Fields

PubMed Central

Savelyev, Alexey; MacKerell, Alexander D.

2015-01-01

In the present study we report on interactions of and competition between monovalent ions for two DNA sequences in MD simulations. Efforts included the development and validation of parameters for interactions among the first-group monovalent cations, Li+, Na+, K+ and Rb+, and DNA in the Drude polarizable and additive CHARMM36 force fields (FF). The optimization process targeted gas-phase QM interaction energies of various model compounds with ions and osmotic pressures of bulk electrolyte solutions of chemically relevant ions. The optimized ionic parameters are validated against counterion condensation theory and buffer exchange-atomic emission spectroscopy measurements providing quantitative data on the competitive association of different monovalent ions with DNA. Comparison between experimental and MD simulation results demonstrates that, compared to the additive CHARMM36 model, the Drude FF provides an improved description of the general features of the ionic atmosphere around DNA and leads to closer agreement with experiment on the ionic competition within the ion atmosphere. Results indicate the importance of extended simulation systems on the order of 25 Å beyond the DNA surface to obtain proper convergence of ion distributions. PMID:25751286

Polaron formation in normal state optical conductivity of iron-based superconductor

NASA Astrophysics Data System (ADS)

Choudhary, K. K.; Lodhi, Pavitra Devi; Kaurav, Netram

2018-05-01

Normal state Optical conductivity σ(ω) of Iron-Based superconductor LaFeAsO have been investigated using polaron formation mechanism. The coherent Drude free carrier excitations as well as the incoherent motion of carriers leading to a polaron formation, originated from inter and intra layer transitions of charge carriers are incorporated in the present model. Coherent motion of Drude carriers obtained from an effective interaction potential leads to a peak at zero frequency regime which is an indication of metallic conduction in superconducting materials and also produces a long tail at higher frequencies infrared region. Whereas, the incoherent motion i.e. hopping of carriers from Fe to Fe in the FeAs layer and from FeAs layer to LaO layer produces two different peaks at around 100 cm-1 and 430 cm-1 respectively. Two contributions, Drude and hopping carriers successfully explain the anomalies observed in the optical conductivity of metallic state of the iron-based superconductors.

Effect of uni-axial strain on THz/far-infrared response of graphene

NASA Astrophysics Data System (ADS)

Kim, JooYoun; Lee, Chul; Bae, Sukang; Jin Kim, Sang; Soo Kim, Keun; Hee Hong, Byung; Choi, E. J.

2012-01-01

We present polarized optical transmission study of uniaxially strained large scale graphene in THz/far-infrared (IR) frequency region. Graphene was supported on stretchable polyethylene substrate and they were elongated up to 20% (ΔL/Lo = 0.2) by applying tensile force. For the IR light polarized along the strain direction (EIR//strain), the optical conductivity σ1(ω) of graphene changes from Drude response into strongly non-Drude-like behavior with a peak formed at finite energy ˜10 meV. In contrast, the coherent Drude conductivity is preserved along the direction perpendicular to the strain (EIR⊥strain). Possible origin of the strain-induced non-Drude σ1(ω)-behavior is discussed.

Optical properties of A Fe 2 As 2 ( A = Ca , Sr, and Ba) single crystals

DOE PAGES

Dai, Y. M.; Akrap, Ana; Bud'ko, S. L.; ...

2016-11-23

The detailed optical properties have been determined for the iron-based materials A Fe 2 As 2 , where A = Ca , Sr, and Ba, for light polarized in the iron-arsenic (a-b) planes over a wide frequency range, above and below the magnetic and structural transitions at T N = 138 , 195, and 172 K, respectively. The real and imaginary parts of the complex conductivity are fit simultaneously using two Drude terms in combination with a series of oscillators. Above T N, the free-carrier response consists of a weak, narrow Drude term, and a strong, broad Drude term, both of which show only a weak temperature dependence. Below T N there is a slight decrease of the plasma frequency but a dramatic drop in the scattering rate for the narrow Drude term, and for the broad Drude term there is a significant decrease in the plasma frequency, while the decrease in the scattering rate, albeit significant, is not as severe. The small values observed for the scattering rates for the narrow Drude term for Tmore » $$\\ll$$ T N may be related to the Dirac conelike dispersion of the electronic bands. Below T N new features emerge in the optical conductivity that are associated with the reconstruction Fermi surface and the gapping of bands at Δ 1 ≃ 45 – 80 meV, and Δ 2 ≃ 110 – 210 meV. In conclusion, the reduction in the spectral weight associated with the free carriers is captured by the gap structure; specifically, the spectral weight from the narrow Drude term appears to be transferred into the low-energy gap feature, while the missing weight from the broad term shifts to the high-energy gap.« less

Low energy excitations and Drude-Smith carrier dynamics in Sm0.5Sr0.5MnO3

NASA Astrophysics Data System (ADS)

Kumar, K. Santhosh; Das, Sarmistha; Prajapati, G. L.; Philip, Sharon S.; Rana, D. S.

2017-05-01

We have performed terahertz time-domain spectroscopic measurements on half-doped charge-ordered manganite Sm0.5Sr0.5MnO3 in the temperature range of 5-300 K to explore the possibilities of the charge density wave (CDW) ground state and understand the low energy charge carrier dynamics. While a resonance absorption peak at 0.275 meV suggests formation of a CDW condensate, the increase in background conductivity due to uncondensed carriers obey the Drude-Smith model of carrier dynamics. This study confirms that CDW is a generic feature of charge-ordered manganites.

Magnetoquantum Oscillations at THz Frequencies in InSb

NASA Astrophysics Data System (ADS)

Gogoi, P.; Kamenskyi, D.; Arslanov, D. D.; Jongma, R. T.; van der Zande, W. J.; Redlich, B.; van der Meer, A. F. G.; Engelkamp, H.; Christianen, P. C. M.; Maan, J. C.

2017-10-01

The ac magnetoconductance of bulk InSb at THz frequencies in high magnetic fields, as measured by the transmission of THz radiation, shows a field-induced transmission, which at high temperatures (≈100 K ) is well explained with classical magnetoplasma effects (helicon waves). However, at low temperatures (4 K), the transmitted radiation intensity shows magnetoquantum oscillations that represent the Shubnikov-de Haas effect at THz frequencies. At frequencies above 0.9 THz, when the radiation period is shorter than the Drude scattering time, an anomalously high transmission is observed in the magnetic quantum limit that can be interpreted as carrier localization at high frequencies.

Magnetoquantum Oscillations at THz Frequencies in InSb.

PubMed

Gogoi, P; Kamenskyi, D; Arslanov, D D; Jongma, R T; van der Zande, W J; Redlich, B; van der Meer, A F G; Engelkamp, H; Christianen, P C M; Maan, J C

2017-10-06

The ac magnetoconductance of bulk InSb at THz frequencies in high magnetic fields, as measured by the transmission of THz radiation, shows a field-induced transmission, which at high temperatures (≈100  K) is well explained with classical magnetoplasma effects (helicon waves). However, at low temperatures (4 K), the transmitted radiation intensity shows magnetoquantum oscillations that represent the Shubnikov-de Haas effect at THz frequencies. At frequencies above 0.9 THz, when the radiation period is shorter than the Drude scattering time, an anomalously high transmission is observed in the magnetic quantum limit that can be interpreted as carrier localization at high frequencies.

Temperature-driven band inversion in Pb 0.77 Sn 0.23 Se : Optical and Hall effect studies

DOE PAGES

Anand, Naween; Buvaev, Sanal; Hebard, A. F.; ...

2014-12-23

Optical and Hall-effect measurements have been performed on single crystals of Pb₀.₇₇Sn₀.₂₃Se, a IV-VI mixed chalcogenide. The temperature dependent (10–300 K) reflectance was measured over 40–7000 cm⁻¹ (5–870 meV) with an extension to 15,500 cm⁻¹ (1.92 eV) at room temperature. The reflectance was fit to the Drude-Lorentz model using a single Drude component and several Lorentz oscillators. The optical properties at the measured temperatures were estimated via Kramers-Kronig analysis as well as by the Drude-Lorentz fit. The carriers were p-type with the carrier density determined by Hall measurements. A signature of valence intraband transition is found in the low-energy opticalmore » spectra. It is found that the valence-conduction band transition energy as well as the free carrier effective mass reach minimum values at 100 K, suggesting temperature-driven band inversion in the material. Thus, density function theory calculation for the electronic band structure also make similar predictions.« less

A generalization of the Drude-Smith formula for magneto-optical conductivities in Faraday geometry

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

Han, F. W.; University of Science and Technology of China, Hefei 230026; Xu, W., E-mail: wenxu-issp@aliyun.com

2016-06-28

In this study, we generalize the impulse response approach and Poisson statistics proposed by Smith [Phys. Rev. B 64, 155106 (2001)] to evaluate the longitudinal and transverse magneto-optical conductivities in an electron gas system in Faraday geometry. Comparing with the standard Drude model, the coefficients a{sub n} are introduced in the Drude-Smith formula to describe the backscattering or localization effect for the nth electronic scattering event. Such a formula can also be applied to study the elements of the dielectric function matrix in the presence of magnetic and radiation fields in electron gas systems. This theoretical work is primely motivatedmore » by recent experimental activities in measuring the real and imaginary parts of longitudinal and transverse magneto-optical conductivities in condensed matter materials and electronic devices using terahertz time-domain spectroscopy. We believe that the results obtained from this study can provide an appropriate theoretical tool in reproducing the experimental findings and in fitting with experimental data to determine the important sample and material parameters.« less

Investigation into the absorptivity change in metals with increased laser power

NASA Astrophysics Data System (ADS)

Blidegn, M. Sc. K.; Olsen, Flemming O.

1997-04-01

At first glance the low absorptivity of metals in the infrared (IR) makes the use of YAG or carbon-dioxide lasers in metal processing very inefficient. However, it has been demonstrated that the absorptivity can reach significantly higher levels during the high power laser interaction. An increase which cannot be explained by the increase in temperature only. The interaction between laser light and metals is a major physical phenomena in laser material processing and when modeling processes the Drude free electron model or simplifications, such as the Hagen-Rubens relation, have often been used. This paper discusses the need to extend the Drude model taking into account interband transitions and anormal skin effect at low light intensities and a multiphoton absorption model in order to describe the increase in the absorptivity at high intensities. The model is compared with experimental results carried out at low power, and tested on experimental absorptivity measurements at high power YAG laser pulses, found in literature.

Robustness of the far-field response of nonlocal plasmonic ensembles.

PubMed

Tserkezis, Christos; Maack, Johan R; Liu, Zhaowei; Wubs, Martijn; Mortensen, N Asger

2016-06-22

Contrary to classical predictions, the optical response of few-nm plasmonic particles depends on particle size due to effects such as nonlocality and electron spill-out. Ensembles of such nanoparticles are therefore expected to exhibit a nonclassical inhomogeneous spectral broadening due to size distribution. For a normal distribution of free-electron nanoparticles, and within the simple nonlocal hydrodynamic Drude model, both the nonlocal blueshift and the plasmon linewidth are shown to be considerably affected by ensemble averaging. Size-variance effects tend however to conceal nonlocality to a lesser extent when the homogeneous size-dependent broadening of individual nanoparticles is taken into account, either through a local size-dependent damping model or through the Generalized Nonlocal Optical Response theory. The role of ensemble averaging is further explored in realistic distributions of isolated or weakly-interacting noble-metal nanoparticles, as encountered in experiments, while an analytical expression to evaluate the importance of inhomogeneous broadening through measurable quantities is developed. Our findings are independent of the specific nonclassical theory used, thus providing important insight into a large range of experiments on nanoscale and quantum plasmonics.

Anisotropic dyonic black brane and its effects on holographic conductivity

NASA Astrophysics Data System (ADS)

Khimphun, Sunly; Lee, Bum-Hoon; Park, Chanyong; Zhang, Yun-Long

2017-10-01

We investigate a massive gravity theory involving the SL(2 , R) symmetry and anisotropy. Due to the SL(2 , R) invariance of the equations of motion, the complex con-ductivity of this model transforms covariantly under the SL(2 , R) transformation and the ratio of DC conductivities in different spatial directions is preserved even after the SL(2 , R) transformation. We further investigate AC and Hall conductivities by utilizing the Kubo formula. There exists a Drude-like peak in the region with a small anisotropy, while such a Drude peak disappears when anisotropy becomes large. We also show that the complex conductivity can have a cyclotron frequency pole even beyond the hydrodynamic limit.

Drude weight of the spin-(1)/(2) XXZ chain: Density matrix renormalization group versus exact diagonalization

NASA Astrophysics Data System (ADS)

Karrasch, C.; Hauschild, J.; Langer, S.; Heidrich-Meisner, F.

2013-06-01

We revisit the problem of the spin Drude weight D of the integrable spin-1/2 XXZ chain using two complementary approaches, exact diagonalization (ED) and the time-dependent density-matrix renormalization group (tDMRG). We pursue two main goals. First, we present extensive results for the temperature dependence of D. By exploiting time translation invariance within tDMRG, one can extract D for significantly lower temperatures than in previous tDMRG studies. Second, we discuss the numerical quality of the tDMRG data and elaborate on details of the finite-size scaling of the ED results, comparing calculations carried out in the canonical and grand-canonical ensembles. Furthermore, we analyze the behavior of the Drude weight as the point with SU(2)-symmetric exchange is approached and discuss the relative contribution of the Drude weight to the sum rule as a function of temperature.

Optical and electrical properties of heavily indium-doped CdS around the semiconductor-metal phase transition

NASA Astrophysics Data System (ADS)

Broser, I.; Broser, R.; Birkicht, E.

1990-04-01

Heavily indium-doped CdS crystals are studied by comparing their optical and electrical properties. It is shown that in the near infrared spectral region for highly conducting crystals the correlation of electrical conductivity and optical effects can still be understood in the frame of the classical Drude-Lorentz model. Even for high doping the relaxation time τ and the effective mass m ∗ of the electrons are not markedly different from the room temperature values of "pure" crystals. At photon energies near the band gap, however, optical spectra in transmission, reflectivity, and emission show clearly the existence of band-tails and screening effects. A different situation holds for a highly compensated specimen: They are in a wide temperature region highly isolating, show activated photoconductivity and special structures in the optical spectra near the band gap. Their properties can be explained by assuming a meandering bandbending due to the combined action of donors and acceptors and the assumption of spatially isolated electron and hole droplets [6].

On the Small Mass Limit of Quantum Brownian Motion with Inhomogeneous Damping and Diffusion

NASA Astrophysics Data System (ADS)

Lim, Soon Hoe; Wehr, Jan; Lampo, Aniello; García-March, Miguel Ángel; Lewenstein, Maciej

2018-01-01

We study the small mass limit (or: the Smoluchowski-Kramers limit) of a class of quantum Brownian motions with inhomogeneous damping and diffusion. For Ohmic bath spectral density with a Lorentz-Drude cutoff, we derive the Heisenberg-Langevin equations for the particle's observables using a quantum stochastic calculus approach. We set the mass of the particle to equal m = m0 ɛ , the reduced Planck constant to equal \\hbar = ɛ and the cutoff frequency to equal Λ = E_{Λ}/ɛ , where m_0 and E_{Λ} are positive constants, so that the particle's de Broglie wavelength and the largest energy scale of the bath are fixed as ɛ → 0. We study the limit as ɛ → 0 of the rescaled model and derive a limiting equation for the (slow) particle's position variable. We find that the limiting equation contains several drift correction terms, the quantum noise-induced drifts, including terms of purely quantum nature, with no classical counterparts.

Emissivity of freestanding membranes with thin metal coatings

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

Zwol, P. J. van, E-mail: Pieter-jan.van.zwol@asml.com; Vles, D. F.; Voorthuijzen, W. P.

Freestanding silicon nitride membranes with thicknesses down to a few tens of nanometers find use as TEM windows or soft X-ray spectral purity filters. As the thickness of a membrane decreases, emissivity vanishes, which limits radiative heat emission and resistance to heat loads. We show that thin metal layers with thicknesses in the order of 1 nm enhance the emissivity of thin membranes by two to three orders of magnitude close to the theoretical limit of 0.5. This considerably increases thermal load capacity of membranes in vacuum environments. Our experimental results are in line with classical theory in which we adaptmore » thickness dependent scattering terms in the Drude and Lorentz oscillators.« less

Theory of interaction-induced renormalization of Drude weight and plasmon frequency in chiral multilayer graphene

NASA Astrophysics Data System (ADS)

Li, Xiao; Tse, Wang-Kong

2017-02-01

We develop a theory for the optical conductivity of doped ABC-stacked multilayer graphene including the effects of electron-electron interactions. Applying the quantum kinetic formalism, we formulate a set of pseudospin Bloch equations that govern the dynamics of the nonequilibrium density matrix driven by an external ac electric field under the influence of Coulomb interactions. These equations reveal a dynamical mechanism that couples the Drude and interband responses arising from the chirality of pseudospin textures in multilayer graphene systems. We demonstrate that this results in an interaction-induced enhancement of the Drude weight and plasmon frequency strongly dependent on the pseudospin winding number. Using bilayer graphene as an example, we also study the influence of higher-energy bands and find that they contribute considerable renormalization effects not captured by a low-energy two-band description. We argue that this enhancement of Drude weight and plasmon frequency occurs generally in materials characterized by electronic chirality.

CHARMM additive and polarizable force fields for biophysics and computer-aided drug design

PubMed Central

Vanommeslaeghe, K.

2014-01-01

Background Molecular Mechanics (MM) is the method of choice for computational studies of biomolecular systems owing to its modest computational cost, which makes it possible to routinely perform molecular dynamics (MD) simulations on chemical systems of biophysical and biomedical relevance. Scope of Review As one of the main factors limiting the accuracy of MD results is the empirical force field used, the present paper offers a review of recent developments in the CHARMM additive force field, one of the most popular bimolecular force fields. Additionally, we present a detailed discussion of the CHARMM Drude polarizable force field, anticipating a growth in the importance and utilization of polarizable force fields in the near future. Throughout the discussion emphasis is placed on the force fields’ parametrization philosophy and methodology. Major Conclusions Recent improvements in the CHARMM additive force field are mostly related to newly found weaknesses in the previous generation of additive force fields. Beyond the additive approximation is the newly available CHARMM Drude polarizable force field, which allows for MD simulations of up to 1 microsecond on proteins, DNA, lipids and carbohydrates. General Significance Addressing the limitations ensures the reliability of the new CHARMM36 additive force field for the types of calculations that are presently coming into routine computational reach while the availability of the Drude polarizable force fields offers a model that is an inherently more accurate model of the underlying physical forces driving macromolecular structures and dynamics. PMID:25149274

[Speculations regarding electric conductivity, the development of an electron theory of metals and the beginning of solid body physics].

PubMed

Wiederkehr, Karl Heinrich

2010-01-01

The development of an electron-theory of metals is closely connected with early speculation in the period before Maxwell (W Weber and others) regarding electrical conductivity in metals. These Speculations were in contrast with Faraday's view of an all-embracing molecular dielectric polarisation, and a subsequent passage of charges in metallic conductors. In terms of the empirical law of Wiedemann-Franz-Lorenz, the conductivity of electricity and heat had to be treated commonly. The classical electron-theory of metals (Riecke, Drude, H.A. Lorentz) reached a dead end on account of problems concerned with specific heat capacity. Sommerfeld, by means of the Quantum theory and the Fermi-Statistic, could find the solution.

Drude weight fluctuations in many-body localized systems

NASA Astrophysics Data System (ADS)

Filippone, Michele; Brouwer, Piet W.; Eisert, Jens; von Oppen, Felix

2016-11-01

We numerically investigate the distribution of Drude weights D of many-body states in disordered one-dimensional interacting electron systems across the transition to a many-body localized phase. Drude weights are proportional to the spectral curvatures induced by magnetic fluxes in mesoscopic rings. They offer a method to relate the transition to the many-body localized phase to transport properties. In the delocalized regime, we find that the Drude weight distribution at a fixed disorder configuration agrees well with the random-matrix-theory prediction P (D ) ∝(γ2+D2) -3 /2 , although the distribution width γ strongly fluctuates between disorder realizations. A crossover is observed towards a distribution with different large-D asymptotics deep in the many-body localized phase, which however differs from the commonly expected Cauchy distribution. We show that the average distribution width <γ >, rescaled by L Δ ,Δ being the average level spacing in the middle of the spectrum and L the systems size, is an efficient probe of the many-body localization transition, as it increases (vanishes) exponentially in the delocalized (localized) phase.

On the convergence and accuracy of the FDTD method for nanoplasmonics.

PubMed

Lesina, Antonino Calà; Vaccari, Alessandro; Berini, Pierre; Ramunno, Lora

2015-04-20

Use of the Finite-Difference Time-Domain (FDTD) method to model nanoplasmonic structures continues to rise - more than 2700 papers have been published in 2014 on FDTD simulations of surface plasmons. However, a comprehensive study on the convergence and accuracy of the method for nanoplasmonic structures has yet to be reported. Although the method may be well-established in other areas of electromagnetics, the peculiarities of nanoplasmonic problems are such that a targeted study on convergence and accuracy is required. The availability of a high-performance computing system (a massively parallel IBM Blue Gene/Q) allows us to do this for the first time. We consider gold and silver at optical wavelengths along with three "standard" nanoplasmonic structures: a metal sphere, a metal dipole antenna and a metal bowtie antenna - for the first structure comparisons with the analytical extinction, scattering, and absorption coefficients based on Mie theory are possible. We consider different ways to set-up the simulation domain, we vary the mesh size to very small dimensions, we compare the simple Drude model with the Drude model augmented with two critical points correction, we compare single-precision to double-precision arithmetic, and we compare two staircase meshing techniques, per-component and uniform. We find that the Drude model with two critical points correction (at least) must be used in general. Double-precision arithmetic is needed to avoid round-off errors if highly converged results are sought. Per-component meshing increases the accuracy when complex geometries are modeled, but the uniform mesh works better for structures completely fillable by the Yee cell (e.g., rectangular structures). Generally, a mesh size of 0.25 nm is required to achieve convergence of results to ∼ 1%. We determine how to optimally setup the simulation domain, and in so doing we find that performing scattering calculations within the near-field does not necessarily produces large errors but reduces the computational resources required.

Expansion Potentials for Exact Far-from-Equilibrium Spreading of Particles and Energy

DOE PAGES

Vasseur, Romain; Karrasch, Christoph; Moore, Joel E.

2015-12-01

We report that the rates at which energy and particle densities move to equalize arbitrarily large temperature and chemical potential differences in an isolated quantum system have an emergent thermodynamical description whenever energy or particle current commutes with the Hamiltonian. Concrete examples include the energy current in the 1D spinless fermion model with nearest-neighbor interactions (XXZ spin chain), energy current in Lorentz-invariant theories or particle current in interacting Bose gases in arbitrary dimension. Even far from equilibrium, these rates are controlled by state functions, which we call "expansion potentials", expressed as integrals of equilibrium Drude weights. This relation between nonequilibriummore » quantities and linear response implies non-equilibrium Maxwell relations for the Drude weights. Lastly, we verify our results via DMRG calculations for the XXZ chain.« less

Drude weight and optical conductivity of a two-dimensional heavy-hole gas with k-cubic spin-orbit interactions

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

Mawrie, Alestin; Ghosh, Tarun Kanti

We present a detailed theoretical study on zero-frequency Drude weight and optical conductivity of a two-dimensional heavy-hole gas (2DHG) with k-cubic Rashba and Dresselhaus spin-orbit interactions. The presence of k-cubic spin-orbit couplings strongly modifies the Drude weight in comparison to the electron gas with k-linear spin-orbit couplings. For large hole density and strong k-cubic spin-orbit couplings, the density dependence of Drude weight deviates from the linear behavior. We establish a relation between optical conductivity and the Berry connection. Unlike two-dimensional electron gas with k-linear spin-orbit couplings, we explicitly show that the optical conductivity does not vanish even for equal strengthmore » of the two spin-orbit couplings. We attribute this fact to the non-zero Berry phase for equal strength of k-cubic spin-orbit couplings. The least photon energy needed to set in the optical transition in hole gas is one order of magnitude smaller than that of electron gas. Types of two van Hove singularities appear in the optical spectrum are also discussed.« less

Low-Energy Electronic Properties of Clean CaRuO3: Elusive Landau Quasiparticles

NASA Astrophysics Data System (ADS)

Schneider, M.; Geiger, D.; Esser, S.; Pracht, U. S.; Stingl, C.; Tokiwa, Y.; Moshnyaga, V.; Sheikin, I.; Mravlje, J.; Scheffler, M.; Gegenwart, P.

2014-05-01

We have prepared high-quality epitaxial thin films of CaRuO3 with residual resistivity ratios up to 55. Shubnikov-de Haas oscillations in the magnetoresistance and a T2 temperature dependence in the electrical resistivity only below 1.5 K, the coefficient of which is substantially suppressed in large magnetic fields, establish CaRuO3 as a Fermi liquid (FL) with an anomalously low coherence scale. At T >1.5 K non-Fermi-liquid (NFL) behavior is found in the electrical resistivity. The high sample quality allows access to the intrinsic electronic properties via THz spectroscopy. For frequencies below 0.6 THz, the conductivity is Drude-like and can be modeled by FL concepts; for higher frequencies, non-Drude behavior is found, which is inconsistent with FL predictions. This establishes CaRuO3 as a prime example of optical NFL behavior in the THz range.

New Insights into the Diverse Electronic Phases of a Novel Vanadium Dioxide Polymorph: A Terahertz Spectroscopy Study

PubMed Central

Lourembam, James; Srivastava, Amar; La-o-vorakiat, Chan; Rotella, H.; Venkatesan, T.; Chia, Elbert E. M.

2015-01-01

A remarkable feature of vanadium dioxide is that it can be synthesized in a number of polymorphs. The conductivity mechanism in the metastable layered polymorph VO2(B) thin films has been investigated by terahertz time-domain spectroscopy (THz-TDS). In VO2(B), a critical temperature of 240 K marks the appearance of a non-zero Drude term in the observed complex conductivity, indicating the evolution from a pure insulating state towards a metallic state. In contrast, the THz conductivity of the well-known VO2(M1) is well fitted only by a modification of the Drude model to include backscattering. We also identified two different THz conductivity regimes separated by temperature in these two polymorphs. The electronic phase diagram is constructed, revealing that the width and onset of the metal-insulator transition in the B phase develop differently from the M1 phase. PMID:25777320

Terahertz conductivity of twisted bilayer graphene

NASA Astrophysics Data System (ADS)

Chia, Elbert E. M.; Zou, Xingquan; Shang, Jingzhi; Leaw, Jianing; Luo, Zhiqiang; Luo, Liyan; Cheong, Siew Ann; Su, Haibin; Zhu, Jian-Xin; Castro Neto, A. H.; Yu, Ting

2013-03-01

Using terahertz time-domain spectroscopy, the real part of optical conductivity [σ1 (ω) ] of twisted bilayer graphene was obtained at different temperatures (10 - 300 K) in the frequency range 0.3 - 3 THz. On top of a Drude-like response, we see a strong and narrow peak in σ1 (ω) at ~2.7 THz. We analyze the overall Drude-like response using a disorder-dependent (unitary scattering) model, then attribute the peak at 2.7 THz to an enhanced density of states at that energy, that is caused by the presence of van Hove singularities arising from a commensurate twisting of the two graphene layers. Singapore MOE AcRF Tier 2 (ARC 23/08), NRF-CRP (NRF-CRP4-2008-04), NNSA of the U.S. DOE at LANL (DE-AC52-06NA25396), LANL LDRD Program, NRF-CRP (R-144-000-295-281), DOE DE-FG02-08ER46512, ONR MURI N00014-09-1-1063.

Thermalized Drude Oscillators with the LAMMPS Molecular Dynamics Simulator.

PubMed

Dequidt, Alain; Devémy, Julien; Pádua, Agílio A H

2016-01-25

LAMMPS is a very customizable molecular dynamics simulation software, which can be used to simulate a large diversity of systems. We introduce a new package for simulation of polarizable systems with LAMMPS using thermalized Drude oscillators. The implemented functionalities are described and are illustrated by examples. The implementation was validated by comparing simulation results with published data and using a reference software. Computational performance is also analyzed.

Analogy for Drude's free electron model to promote students' understanding of electric circuits in lower secondary school

NASA Astrophysics Data System (ADS)

de Almeida, Maria José BM; Salvador, Andreia; Costa, Maria Margarida RR

2014-12-01

Aiming at a deep understanding of some basic concepts of electric circuits in lower secondary schools, this work introduces an analogy between the behavior of children playing in a school yard with a central lake, subject to different conditions, rules, and stimuli, and Drude's free electron model of metals. Using this analogy from the first school contacts with electric phenomena, one can promote students' understanding of concepts such as electric current, the role of generators, potential difference effects, energy transfer, open and closed circuits, resistances, and their combinations in series and parallel. One believes that through this analogy well-known previous misconceptions of young students about electric circuit behaviors can be overcome. Furthermore, students' understanding will enable them to predict, and justify with self-constructed arguments, the behavior of different elementary circuits. The students' predictions can be verified—as a challenge of self-produced understanding schemes—using laboratory experiments. At a preliminary stage, our previsions were confirmed through a pilot study with three classrooms of 9th level Portuguese students.

Raman and Conductivity Analysis of Graphene for Biomedical Applications

PubMed Central

Qiu, Chao; Bennet, Kevin E.; Khan, Tamanna; Ciubuc, John D.; Manciu, Felicia S.

2016-01-01

In this study, we present a comprehensive investigation of graphene’s optical and conductive properties using confocal Raman and a Drude model. A comparative analysis between experimental findings and theoretical predictions of the material’s changes and improvements as it transitioned from three-dimensional graphite is also presented and discussed. Besides spectral recording by Raman, which reveals whether there is a single, a few, or multi-layers of graphene, the confocal Raman mapping allows for distinction of such domains and a direct visualization of material inhomogeneity. Drude model employment in the analysis of the far-infrared transmittance measurements demonstrates a distinct increase of the material’s conductivity with dimensionality reduction. Other particularly important material characteristics, including carrier concentration and time constant, were also determined using this model and presented here. Furthermore, the detection of micromolar concentration of dopamine on graphene surfaces not only proves that the Raman technique facilitates ultrasensitive chemical detection of analytes, besides offering high information content about the biomaterial under study, but also that carbon-based materials are biocompatible and favorable micro-environments for such detection. Such information is valuable for the development of bio-medical sensors, which is the main application envisioned for this analysis. PMID:28774016

Plasmon Ruler with Ångstrom Length Resolution

PubMed Central

Hill, Ryan T.; Mock, Jack J.; Hucknall, Angus; Wolter, Scott D.; Jokerst, Nan M.; Smith, David R.; Chilkoti, Ashutosh

2012-01-01

We demonstrate a plasmon nanoruler using a coupled film-nanoparticle (film-NP) format that is well suited for investigating the sensitivity extremes of plasmonic coupling. Because it is relatively straightforward to functionalize bulk, surface plasmon supporting films such as gold, we are able to precisely control plasmonic gap dimensions by creating ultra-thin molecular spacer layers on the gold films, on top of which we immobilize plasmon resonant nanoparticles (NPs). Each immobilized NP becomes coupled to the underlying film and functions as a plasmon nanoruler, exhibiting a distance-dependent resonance red-shift in its peak plasmon wavelength as it approaches the film. Due to the uniformity of response from the film-NPs to separation distance, we are able to use extinction and scattering measurements from ensembles of film-NPs to characterize the coupling effect over a series of very short separation distances – ranging from 5 – 20 Å – and combine these measurements with similar data from larger separation distances extending out to 27 nm. We find that the film-NP plasmon nanoruler is extremely sensitive at very short film-NP separation distances, yielding spectral shifts as large as 5 nm for every 1 Å change in separation distance. The film-NP coupling at extremely small spacings is so uniform and reliable that we are able to usefully probe gap dimensions where the classical Drude model of the conducting electrons in the metals is no longer descriptive; for gap sizes smaller than a few nanometers, either quantum or semi-classical models of the carrier response must be employed to predict the observed wavelength shifts. We find that, despite the limitations, large field enhancements and extreme sensitivity persist down to even the smallest gap sizes. PMID:22966857

Quantum Effects in Cation Interactions with First and Second Coordination Shell Ligands in Metalloproteins

PubMed Central

2015-01-01

Despite decades of investigations, the principal mechanisms responsible for the high affinity and specificity of proteins for key physiological cations K+, Na+, and Ca2+ remain a hotly debated topic. At the core of the debate is an apparent need (or lack thereof) for an accurate description of the electrostatic response of the charge distribution in a protein to the binding of an ion. These effects range from partial electronic polarization of the directly ligating atoms to long-range effects related to partial charge transfer and electronic delocalization effects. While accurate modeling of cation recognition by metalloproteins warrants the use of quantum-mechanics (QM) calculations, the most popular approximations used in major biomolecular simulation packages rely on the implicit modeling of electronic polarization effects. That is, high-level QM computations for ion binding to proteins are desirable, but they are often unfeasible, because of the large size of the reactive-site models and the need to sample conformational space exhaustively at finite temperature. Several solutions to this challenge have been proposed in the field, ranging from the recently developed Drude polarizable force-field for simulations of metalloproteins to approximate tight-binding density functional theory (DFTB). To delineate the usefulness of different approximations, we examined the accuracy of three recent and commonly used theoretical models and numerical algorithms, namely, CHARMM C36, the latest developed Drude polarizable force fields, and DFTB3 with the latest 3OB parameters. We performed MD simulations for 30 cation-selective proteins with high-resolution X-ray structures to create ensembles of structures for analysis with different levels of theory, e.g., additive and polarizable force fields, DFTB3, and DFT. The results from DFT computations were used to benchmark CHARMM C36, Drude, and DFTB3 performance. The explicit modeling of quantum effects unveils the key electrostatic properties of the protein sites and the importance of specific ion-protein interactions. One of the most interesting findings is that secondary coordination shells of proteins are noticeably perturbed in a cation-dependent manner, showing significant delocalization and long-range effects of charge transfer and polarization upon binding Ca2+. PMID:26574284

Optical constants of electroplated gold from spectroscopic ellipsometry

NASA Astrophysics Data System (ADS)

Synowicki, R. A.; Herzinger, Craig M.; Hall, James T.; Malingowski, Andrew

2017-11-01

The optical constants of an opaque electroplated gold film (Laser Gold from Epner Technology Inc.), were determined by spectroscopic ellipsometry at room temperature over the spectral range from 0.142 μm in the vacuum ultraviolet to 36 μm in the infrared (photon energy range 0.034-8.75 eV). Data from two separate ellipsometer instruments covering different spectral ranges were analyzed simultaneously. The optical constants n&k or ε1&ε2 were determined by fitting an oscillator dispersion model combining Drude, Gaussian, and Sellmeier dispersion functions to the experimental Ψ and Δ data. The data were analyzed using both an ideal bulk substrate model and a simple overlayer model to account for surface roughness. Including the optical surface roughness layer improved ellipsometric data fits in the UV, and using a separate Drude function for the surface layer improved fits in the infrared. The surface roughness was also characterized using an Atomic Force Microscope. Using an oscillator dispersion model for the optical constants determined in this work allows for more realistic extrapolation to longer infrared wavelengths. Extending optical constants out to 50 μm and beyond is important for calibrating far-infrared reflectance measurements. Applications include understanding the thermal performance of cryogenic space-based instruments, such as the James Webb Space Telescope (JWST).

ADE-FDTD Scattered-Field Formulation for Dispersive Materials

PubMed Central

Kong, Soon-Cheol; Simpson, Jamesina J.; Backman, Vadim

2009-01-01

This Letter presents a scattered-field formulation for modeling dispersive media using the finite-difference time-domain (FDTD) method. Specifically, the auxiliary differential equation method is applied to Drude and Lorentz media for a scattered field FDTD model. The present technique can also be applied in a straightforward manner to Debye media. Excellent agreement is achieved between the FDTD-calculated and exact theoretical results for the reflection coefficient in half-space problems. PMID:19844602

ADE-FDTD Scattered-Field Formulation for Dispersive Materials.

PubMed

Kong, Soon-Cheol; Simpson, Jamesina J; Backman, Vadim

2008-01-01

This Letter presents a scattered-field formulation for modeling dispersive media using the finite-difference time-domain (FDTD) method. Specifically, the auxiliary differential equation method is applied to Drude and Lorentz media for a scattered field FDTD model. The present technique can also be applied in a straightforward manner to Debye media. Excellent agreement is achieved between the FDTD-calculated and exact theoretical results for the reflection coefficient in half-space problems.

Simulation of subwavelength metallic gratings using a new implementation of the recursive convolution finite-difference time-domain algorithm.

PubMed

Banerjee, Saswatee; Hoshino, Tetsuya; Cole, James B

2008-08-01

We introduce a new implementation of the finite-difference time-domain (FDTD) algorithm with recursive convolution (RC) for first-order Drude metals. We implemented RC for both Maxwell's equations for light polarized in the plane of incidence (TM mode) and the wave equation for light polarized normal to the plane of incidence (TE mode). We computed the Drude parameters at each wavelength using the measured value of the dielectric constant as a function of the spatial and temporal discretization to ensure both the accuracy of the material model and algorithm stability. For the TE mode, where Maxwell's equations reduce to the wave equation (even in a region of nonuniform permittivity) we introduced a wave equation formulation of RC-FDTD. This greatly reduces the computational cost. We used our methods to compute the diffraction characteristics of metallic gratings in the visible wavelength band and compared our results with frequency-domain calculations.

Transient carrier dynamics in a Mott insulator with antiferromagnetic order

NASA Astrophysics Data System (ADS)

Iyoda, Eiki; Ishihara, Sumio

2014-03-01

We study transient dynamics of hole carriers injected into a Mott insulator with antiferromagnetic long-range order. This "dynamical hole doping" contrasts with chemical hole doping. The theoretical framework for the transient carrier dynamics is presented based on the two-dimensional t-J model. The time dependencies of the optical conductivity spectra, as well as the one-particle excitation spectra, are calculated based on the Keldysh Green's function formalism at zero temperature combined with the self-consistent Born approximation. In the early stage after dynamical hole doping, the Drude component appears, and then incoherent components originating from hole-magnon scattering start to grow. Fast oscillatory behavior owing to coherent magnon and slow relaxation dynamics are confirmed in the spectra. The time profiles are interpreted as doped bare holes being dressed by magnon clouds and relaxed into spin polaron quasiparticle states. The characteristic relaxation times for Drude and incoherent peaks strongly depend on the momentum of the dynamically doped hole and the exchange constant. Implications for recent pump-probe experiments are discussed.

CHARMM additive and polarizable force fields for biophysics and computer-aided drug design.

PubMed

Vanommeslaeghe, K; MacKerell, A D

2015-05-01

Molecular Mechanics (MM) is the method of choice for computational studies of biomolecular systems owing to its modest computational cost, which makes it possible to routinely perform molecular dynamics (MD) simulations on chemical systems of biophysical and biomedical relevance. As one of the main factors limiting the accuracy of MD results is the empirical force field used, the present paper offers a review of recent developments in the CHARMM additive force field, one of the most popular biomolecular force fields. Additionally, we present a detailed discussion of the CHARMM Drude polarizable force field, anticipating a growth in the importance and utilization of polarizable force fields in the near future. Throughout the discussion emphasis is placed on the force fields' parametrization philosophy and methodology. Recent improvements in the CHARMM additive force field are mostly related to newly found weaknesses in the previous generation of additive force fields. Beyond the additive approximation is the newly available CHARMM Drude polarizable force field, which allows for MD simulations of up to 1μs on proteins, DNA, lipids and carbohydrates. Addressing the limitations ensures the reliability of the new CHARMM36 additive force field for the types of calculations that are presently coming into routine computational reach while the availability of the Drude polarizable force fields offers an inherently more accurate model of the underlying physical forces driving macromolecular structures and dynamics. This article is part of a Special Issue entitled "Recent developments of molecular dynamics". Copyright © 2014 Elsevier B.V. All rights reserved.

Material Characterization using Passive Multispectral Polarimetric Imagery

DTIC Science & Technology

2013-03-01

least intuitive RS technique is undoubtedly polarimetry . Polarization is a property of all TEM waves, so its applications are not limited to any...Shaw. “Review of passive imaging polarimetry for remote sensing applications”. Applied Optics, 45(22):5453–5469, 2006. [48] Vanderbilt, V.C. and...refractive index; polarimetry ; multispectral; polarization; polarisation; polarimetric imagery; dispersion; Drude model; Cauchy equation; remote

Plasmonic modes in nanowire dimers: A study based on the hydrodynamic Drude model including nonlocal and nonlinear effects

NASA Astrophysics Data System (ADS)

Moeferdt, Matthias; Kiel, Thomas; Sproll, Tobias; Intravaia, Francesco; Busch, Kurt

2018-02-01

A combined analytical and numerical study of the modes in two distinct plasmonic nanowire systems is presented. The computations are based on a discontinuous Galerkin time-domain approach, and a fully nonlinear and nonlocal hydrodynamic Drude model for the metal is utilized. In the linear regime, these computations demonstrate the strong influence of nonlocality on the field distributions as well as on the scattering and absorption spectra. Based on these results, second-harmonic-generation efficiencies are computed over a frequency range that covers all relevant modes of the linear spectra. In order to interpret the physical mechanisms that lead to corresponding field distributions, the associated linear quasielectrostatic problem is solved analytically via conformal transformation techniques. This provides an intuitive classification of the linear excitations of the systems that is then applied to the full Maxwell case. Based on this classification, group theory facilitates the determination of the selection rules for the efficient excitation of modes in both the linear and nonlinear regimes. This leads to significantly enhanced second-harmonic generation via judiciously exploiting the system symmetries. These results regarding the mode structure and second-harmonic generation are of direct relevance to other nanoantenna systems.

Size-dependent Hamaker constants for silver and gold nanoparticles

NASA Astrophysics Data System (ADS)

Pinchuk, Pavlo; Jiang, Ke

2015-08-01

Hamaker-Lifshitz constants are material specific constants that are used to calculate van der Waals interaction forces between small particles in solution. Typically, these constants are size-independent and material specific. According to the Lifshitz theory, the Hamaker-Lifshitz constants can be calculated by taking integrals that include the dielectric permittivity, as a function of frequency, of the interacting particles and the medium around particles. The dielectric permittivity of interacting metal nanoparticles can be calculated using the Drude model, which is based on the assumption of motion of free conducting electrons. For bulk metals, the Drude model does not predict any sizedependence of the dielectric permittivity. However, the conducting electrons in small noble metal nanoparticles (R ~ 10nm) exhibit surface scattering, which changes the complex permittivity function. In this work, we show theoretically that scattering of the free conducting electrons inside silver and gold nanoparticles with the size of 1 - 50 nm leads to size-dependent dielectric permittivity and Hamaker-Lifshitz constants. We calculate numerically the Hamaker-Lifshitz constants for silver and gold nanoparticles with different diameters. The results of the study might be of interests for understanding colloidal stability of metal nanoparticles.

Analytical modeling of localized surface plasmon resonance in heterostructure copper sulfide nanocrystals

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

Caldwell, Andrew H.; Ha, Don-Hyung; Ding, Xiaoyue

2014-10-28

Localized surface plasmon resonance (LSPR) in semiconductor nanocrystals is a relatively new field of investigation that promises greater tunability of plasmonic properties compared to metal nanoparticles. A novel process by which the LSPR in semiconductor nanocrystals can be altered is through heterostructure formation arising from solution-based cation exchange. Herein, we describe the development of an analytical model of LSPR in heterostructure copper sulfide-zinc sulfide nanocrystals synthesized via a cation exchange reaction between copper sulfide (Cu 1.81S) nanocrystals and Zn ions. The cation exchange reaction produces dual-interface, heterostructure nanocrystals in which the geometry of the copper sulfide phase can be tunedmore » from a sphere to a thin disk separating symmetrically-grown sulfide (ZnS) grains. Drude model electronic conduction and Mie-Gans theory are applied to describe how the LSPR wavelength changes during cation exchange, taking into account the morphology evolution and changes to the local permittivity. The results of the modeling indicate that the presence of the ZnS grains has a significant effect on the out-of-plane LSPR mode. By comparing the results of the model to previous studies on solid-solid phase transformations of copper sulfide in these nanocrystals during cation exchange, we show that the carrier concentration is independent of the copper vacancy concentration dictated by its atomic phase. The evolution of the effective carrier concentration calculated from the model suggests that the out-of-plane resonance mode is dominant. The classical model was compared to a simplified quantum mechanical model which suggested that quantum mechanical effects become significant when the characteristic size is less than ~8 nm. Overall, we find that the analytical models are not accurate for these heterostructured semiconductor nanocrystals, indicating the need for new model development for this emerging field.« less

Analytical modeling of localized surface plasmon resonance in heterostructure copper sulfide nanocrystals

NASA Astrophysics Data System (ADS)

Caldwell, Andrew H.; Ha, Don-Hyung; Ding, Xiaoyue; Robinson, Richard D.

2014-10-01

Localized surface plasmon resonance (LSPR) in semiconductor nanocrystals is a relatively new field of investigation that promises greater tunability of plasmonic properties compared to metal nanoparticles. A novel process by which the LSPR in semiconductor nanocrystals can be altered is through heterostructure formation arising from solution-based cation exchange. Herein, we describe the development of an analytical model of LSPR in heterostructure copper sulfide-zinc sulfide nanocrystals synthesized via a cation exchange reaction between copper sulfide (Cu1.81S) nanocrystals and Zn ions. The cation exchange reaction produces dual-interface, heterostructure nanocrystals in which the geometry of the copper sulfide phase can be tuned from a sphere to a thin disk separating symmetrically-grown sulfide (ZnS) grains. Drude model electronic conduction and Mie-Gans theory are applied to describe how the LSPR wavelength changes during cation exchange, taking into account the morphology evolution and changes to the local permittivity. The results of the modeling indicate that the presence of the ZnS grains has a significant effect on the out-of-plane LSPR mode. By comparing the results of the model to previous studies on solid-solid phase transformations of copper sulfide in these nanocrystals during cation exchange, we show that the carrier concentration is independent of the copper vacancy concentration dictated by its atomic phase. The evolution of the effective carrier concentration calculated from the model suggests that the out-of-plane resonance mode is dominant. The classical model was compared to a simplified quantum mechanical model which suggested that quantum mechanical effects become significant when the characteristic size is less than ˜8 nm. Overall, we find that the analytical models are not accurate for these heterostructured semiconductor nanocrystals, indicating the need for new model development for this emerging field.

Bounds on quantum confinement effects in metal nanoparticles

NASA Astrophysics Data System (ADS)

Blackman, G. Neal; Genov, Dentcho A.

2018-03-01

Quantum size effects on the permittivity of metal nanoparticles are investigated using the quantum box model. Explicit upper and lower bounds are derived for the permittivity and relaxation rates due to quantum confinement effects. These bounds are verified numerically, and the size dependence and frequency dependence of the empirical Drude size parameter is extracted from the model. Results suggest that the common practice of empirically modifying the dielectric function can lead to inaccurate predictions for highly uniform distributions of finite-sized particles.

Derivation of an applied nonlinear Schroedinger equation

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

Pitts, Todd Alan; Laine, Mark Richard; Schwarz, Jens

We derive from first principles a mathematical physics model useful for understanding nonlinear optical propagation (including filamentation). All assumptions necessary for the development are clearly explained. We include the Kerr effect, Raman scattering, and ionization (as well as linear and nonlinear shock, diffraction and dispersion). We explain the phenomenological sub-models and each assumption required to arrive at a complete and consistent theoretical description. The development includes the relationship between shock and ionization and demonstrates why inclusion of Drude model impedance effects alters the nature of the shock operator. Unclassified Unlimited Release

Computational fluid dynamics and frequency-dependent finite-difference time-domain method coupling for the interaction between microwaves and plasma in rocket plumes

NASA Astrophysics Data System (ADS)

Kinefuchi, K.; Funaki, I.; Shimada, T.; Abe, T.

2012-10-01

Under certain conditions during rocket flights, ionized exhaust plumes from solid rocket motors may interfere with radio frequency transmissions. To understand the relevant physical processes involved in this phenomenon and establish a prediction process for in-flight attenuation levels, we attempted to measure microwave attenuation caused by rocket exhaust plumes in a sea-level static firing test for a full-scale solid propellant rocket motor. The microwave attenuation level was calculated by a coupling simulation of the inviscid-frozen-flow computational fluid dynamics of an exhaust plume and detailed analysis of microwave transmissions by applying a frequency-dependent finite-difference time-domain method with the Drude dispersion model. The calculated microwave attenuation level agreed well with the experimental results, except in the case of interference downstream the Mach disk in the exhaust plume. It was concluded that the coupling estimation method based on the physics of the frozen plasma flow with Drude dispersion would be suitable for actual flight conditions, although the mixing and afterburning in the plume should be considered depending on the flow condition.

Temperature dependence of the superconducting energy gaps in Ca9.35La0.65(Pt3As8)(Fe2As2)5 single crystal.

PubMed

Seo, Yu-Il; Choi, Woo-Jae; Ahmad, D; Kimura, Shin-Ichi; Kwon, Yong Seung

2018-06-05

We measured the optical reflectivity R(ω) for an underdoped (Ca 0.935 La 0.065 ) 10 (Pt 3 As 8 )(Fe 2 As 2 ) 5 single crystal and obtained the optical conductivity [Formula: see text] using the K-K transformation. The normal state [Formula: see text] at 30 K is well fitted by a Drude-Lorentz model with two Drude components (ω p1  = 1446 cm -1 and ω p2  = 6322 cm -1 ) and seven Lorentz components. Relative reflectometry was used to accurately determine the temperature dependence of the superconducting gap at various temperatures below T c . The results clearly show the opening of a superconducting gap with a weaker second gap structure; the magnitudes for the gaps are estimated from the generalized Mattis-Bardeen model to be Δ 1  = 30 and Δ 2  = 50 cm -1 , respectively, at T = 8 K, which both decrease with increasing temperature. The temperature dependence of the gaps was not consistent with one-band BCS theory but was well described by a two-band (hence, two gap) BCS model with interband interactions. The temperature dependence of the superfluid density is flat at low temperatures, indicating an s-wave full-gap superconducting state.

Efficient Wideband Numerical Simulations for Nanostructures Employing a Drude-Critical Points (DCP) Dispersive Model.

PubMed

Ren, Qiang; Nagar, Jogender; Kang, Lei; Bian, Yusheng; Werner, Ping; Werner, Douglas H

2017-05-18

A highly efficient numerical approach for simulating the wideband optical response of nano-architectures comprised of Drude-Critical Points (DCP) media (e.g., gold and silver) is proposed and validated through comparing with commercial computational software. The kernel of this algorithm is the subdomain level discontinuous Galerkin time domain (DGTD) method, which can be viewed as a hybrid of the spectral-element time-domain method (SETD) and the finite-element time-domain (FETD) method. An hp-refinement technique is applied to decrease the Degrees-of-Freedom (DoFs) and computational requirements. The collocated E-J scheme facilitates solving the auxiliary equations by converting the inversions of matrices to simpler vector manipulations. A new hybrid time stepping approach, which couples the Runge-Kutta and Newmark methods, is proposed to solve the temporal auxiliary differential equations (ADEs) with a high degree of efficiency. The advantages of this new approach, in terms of computational resource overhead and accuracy, are validated through comparison with well-known commercial software for three diverse cases, which cover both near-field and far-field properties with plane wave and lumped port sources. The presented work provides the missing link between DCP dispersive models and FETD and/or SETD based algorithms. It is a competitive candidate for numerically studying the wideband plasmonic properties of DCP media.

Terahertz emission and spectroscopy on InN epilayer and nanostructure

NASA Astrophysics Data System (ADS)

Ahn, H.; Pan, C.-L.; Gwo, S.

2009-02-01

We report a comprehensive study on THz emission and spectroscopy of indium nitride (InN) films and its nanorod arrays grown by plasma-assisted molecular beam epitaxy technique. For the enhancement of THz emission from InN, we demonstrated two method; firstly using nanorod arrays, which have large surface area for optical absorption and THz emission, and secondly using nonpolar InN film, of which the electric field is along the sample surface. We propose that a "screened" photo-Dember effect due to narrow surface electron accumulation layer of InN is responsible for the nanorod-size-dependent enhancement from InN nanorods. The primary THz radiation mechanism of nonpolar InN is found to be due to the acceleration of photoexcited carriers under the polarization-induced in-plane electric field. THz time-domain spectroscopy has been used to investigate THz conductivity and dielectric response of InN nanorod arrays and epitaxial film. The complex THz conductivity of InN film is well fitted by the Drude model, while the negative imaginary conductivity of the InN nanorods can be described by using a non-Drude model, which includes a preferential backward scattering due to defects in InN nanorods, or a Coulombic restoring force from charged defects.

Quantum Drude oscillator model of atoms and molecules: Many-body polarization and dispersion interactions for atomistic simulation

NASA Astrophysics Data System (ADS)

Jones, Andrew P.; Crain, Jason; Sokhan, Vlad P.; Whitfield, Troy W.; Martyna, Glenn J.

2013-04-01

Treating both many-body polarization and dispersion interactions is now recognized as a key element in achieving the level of atomistic modeling required to reveal novel physics in complex systems. The quantum Drude oscillator (QDO), a Gaussian-based, coarse grained electronic structure model, captures both many-body polarization and dispersion and has linear scale computational complexity with system size, hence it is a leading candidate next-generation simulation method. Here, we investigate the extent to which the QDO treatment reproduces the desired long-range atomic and molecular properties. We present closed form expressions for leading order polarizabilities and dispersion coefficients and derive invariant (parameter-free) scaling relationships among multipole polarizability and many-body dispersion coefficients that arise due to the Gaussian nature of the model. We show that these “combining rules” hold to within a few percent for noble gas atoms, alkali metals, and simple (first-row hydride) molecules such as water; this is consistent with the surprising success that models with underlying Gaussian statistics often exhibit in physics. We present a diagrammatic Jastrow-type perturbation theory tailored to the QDO model that serves to illustrate the rich types of responses that the QDO approach engenders. QDO models for neon, argon, krypton, and xenon, designed to reproduce gas phase properties, are constructed and their condensed phase properties explored via linear scale diffusion Monte Carlo (DMC) and path integral molecular dynamics (PIMD) simulations. Good agreement with experimental data for structure, cohesive energy, and bulk modulus is found, demonstrating a degree of transferability that cannot be achieved using current empirical models or fully ab initio descriptions.

Comparison of direct DNA strand breaks induced by low energy electrons with different inelastic cross sections

NASA Astrophysics Data System (ADS)

Li, Jun-Li; Li, Chun-Yan; Qiu, Rui; Yan, Cong-Chong; Xie, Wen-Zhang; Zeng, Zhi; Tung, Chuan-Jong

2013-09-01

In order to study the influence of inelastic cross sections on the simulation of direct DNA strand breaks induced by low energy electrons, six different sets of inelastic cross section data were calculated and loaded into the Geant4-DNA code to calculate the DNA strand break yields under the same conditions. The six sets of the inelastic cross sections were calculated by applying the dielectric function method of Emfietzoglou's optical-data treatments, with two different optical datasets and three different dispersion models, using the same Born corrections. Results show that the inelastic cross sections have a notable influence on the direct DNA strand break yields. The yields simulated with the inelastic cross sections based on Hayashi's optical data are greater than those based on Heller's optical data. The discrepancies are about 30-45% for the single strand break yields and 45-80% for the double strand break yields. Among the yields simulated with cross sections of the three different dispersion models, generally the greatest are those of the extended-Drude dispersion model, the second are those of the extended-oscillator-Drude dispersion model, and the last are those of the Ashley's δ-oscillator dispersion model. For the single strand break yields, the differences between the first two are very little and the differences between the last two are about 6-57%. For the double strand break yields, the biggest difference between the first two can be about 90% and the differences between the last two are about 17-70%.

A TBA approach to thermal transport in the XXZ Heisenberg model

NASA Astrophysics Data System (ADS)

Zotos, X.

2017-10-01

We show that the thermal Drude weight and magnetothermal coefficient of the 1D easy-plane Heisenberg model can be evaluated by an extension of the Bethe ansatz thermodynamics formulation by Takahashi and Suzuki (1972 Prog. Theor. Phys. 48 2187). They have earlier been obtained by the quantum transfer matrix method (Klümper 1999 Z. Phys. B 91 507). Furthermore, this approach can be applied to the study of the far-out of equilibrium energy current generated at the interface between two semi-infinite chains held at different temperatures.

Warm Dense Matter Demonstrating Non-Drude Conductivity from Observations of Nonlinear Plasmon Damping

NASA Astrophysics Data System (ADS)

Witte, B. B. L.; Fletcher, L. B.; Galtier, E.; Gamboa, E.; Lee, H. J.; Zastrau, U.; Redmer, R.; Glenzer, S. H.; Sperling, P.

2017-06-01

We present simulations using finite-temperature density-functional-theory molecular dynamics to calculate the dynamic electrical conductivity in warm dense aluminum. The comparison between exchange-correlation functionals in the Perdew-Burke-Enzerhof and Heyd-Scuseria-Enzerhof (HSE) approximation indicates evident differences in the density of states and the dc conductivity. The HSE calculations show excellent agreement with experimental Linac Coherent Light Source x-ray plasmon scattering spectra revealing plasmon damping below the widely used random phase approximation. These findings demonstrate non-Drude-like behavior of the dynamic conductivity that needs to be taken into account to determine the optical properties of warm dense matter.

Effect of electron-hole asymmetry on optical conductivity in 8 -P m m n borophene

NASA Astrophysics Data System (ADS)

Verma, Sonu; Mawrie, Alestin; Ghosh, Tarun Kanti

2017-10-01

We present a detailed theoretical study of the Drude weight and optical conductivity of 8-P m m n borophene having tilted anisotropic Dirac cones. We provide exact analytical expressions of x x and y y components of the Drude weight as well as maximum optical conductivity. We also obtain exact analytical expressions of the minimum energy (ɛ1) required to trigger the optical transitions and energy (ɛ2) needed to attain maximum optical conductivity. We find that the Drude weight and optical conductivity are highly anisotropic as a consequence of the anisotropic Dirac cone. The optical conductivities have a nonmonotonic behavior with photon energy in the regime between ɛ1 and ɛ2, as a result of the tilted parameter vt. The tilted parameter can be extracted by knowing ɛ1 and ɛ2 from optical measurements. The maximum values of the components of the optical conductivity do not depend on the carrier density and the tilted parameter. The product of the maximum values of the anisotropic conductivities has the universal value (e2/4ℏ ) 2. The tilted anisotropic Dirac cones in 8-P m m n borophene can be realized by the optical conductivity measurement.

CHARMM-GUI 10 Years for Biomolecular Modeling and Simulation

PubMed Central

Jo, Sunhwan; Cheng, Xi; Lee, Jumin; Kim, Seonghoon; Park, Sang-Jun; Patel, Dhilon S.; Beaven, Andrew H.; Lee, Kyu Il; Rui, Huan; Roux, Benoît; MacKerell, Alexander D.; Klauda, Jeffrey B.; Qi, Yifei

2017-01-01

CHARMM-GUI, http://www.charmm-gui.org, is a web-based graphical user interface that prepares complex biomolecular systems for molecular simulations. CHARMM-GUI creates input files for a number of programs including CHARMM, NAMD, GROMACS, AMBER, GENESIS, LAMMPS, Desmond, OpenMM, and CHARMM/OpenMM. Since its original development in 2006, CHARMM-GUI has been widely adopted for various purposes and now contains a number of different modules designed to set up a broad range of simulations: (1) PDB Reader & Manipulator, Glycan Reader, and Ligand Reader & Modeler for reading and modifying molecules; (2) Quick MD Simulator, Membrane Builder, Nanodisc Builder, HMMM Builder, Monolayer Builder, Micelle Builder, and Hex Phase Builder for building all-atom simulation systems in various environments; (3) PACE CG Builder and Martini Maker for building coarse-grained simulation systems; (4) DEER Facilitator and MDFF/xMDFF Utilizer for experimentally guided simulations; (5) Implicit Solvent Modeler, PBEQ-Solver, and GCMC/BD Ion Simulator for implicit solvent related calculations; (6) Ligand Binder for ligand solvation and binding free energy simulations; and (7) Drude Prepper for preparation of simulations with the CHARMM Drude polarizable force field. Recently, new modules have been integrated into CHARMM-GUI, such as Glycolipid Modeler for generation of various glycolipid structures, and LPS Modeler for generation of lipopolysaccharide structures from various Gram-negative bacteria. These new features together with existing modules are expected to facilitate advanced molecular modeling and simulation thereby leading to an improved understanding of the molecular details of the structure and dynamics of complex biomolecular systems. Here, we briefly review these capabilities and discuss potential future directions in the CHARMM-GUI development project. PMID:27862047

CHARMM-GUI 10 years for biomolecular modeling and simulation.

PubMed

Jo, Sunhwan; Cheng, Xi; Lee, Jumin; Kim, Seonghoon; Park, Sang-Jun; Patel, Dhilon S; Beaven, Andrew H; Lee, Kyu Il; Rui, Huan; Park, Soohyung; Lee, Hui Sun; Roux, Benoît; MacKerell, Alexander D; Klauda, Jeffrey B; Qi, Yifei; Im, Wonpil

2017-06-05

CHARMM-GUI, http://www.charmm-gui.org, is a web-based graphical user interface that prepares complex biomolecular systems for molecular simulations. CHARMM-GUI creates input files for a number of programs including CHARMM, NAMD, GROMACS, AMBER, GENESIS, LAMMPS, Desmond, OpenMM, and CHARMM/OpenMM. Since its original development in 2006, CHARMM-GUI has been widely adopted for various purposes and now contains a number of different modules designed to set up a broad range of simulations: (1) PDB Reader & Manipulator, Glycan Reader, and Ligand Reader & Modeler for reading and modifying molecules; (2) Quick MD Simulator, Membrane Builder, Nanodisc Builder, HMMM Builder, Monolayer Builder, Micelle Builder, and Hex Phase Builder for building all-atom simulation systems in various environments; (3) PACE CG Builder and Martini Maker for building coarse-grained simulation systems; (4) DEER Facilitator and MDFF/xMDFF Utilizer for experimentally guided simulations; (5) Implicit Solvent Modeler, PBEQ-Solver, and GCMC/BD Ion Simulator for implicit solvent related calculations; (6) Ligand Binder for ligand solvation and binding free energy simulations; and (7) Drude Prepper for preparation of simulations with the CHARMM Drude polarizable force field. Recently, new modules have been integrated into CHARMM-GUI, such as Glycolipid Modeler for generation of various glycolipid structures, and LPS Modeler for generation of lipopolysaccharide structures from various Gram-negative bacteria. These new features together with existing modules are expected to facilitate advanced molecular modeling and simulation thereby leading to an improved understanding of the structure and dynamics of complex biomolecular systems. Here, we briefly review these capabilities and discuss potential future directions in the CHARMM-GUI development project. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Computational fluid dynamics and frequency-dependent finite-difference time-domain method coupling for the interaction between microwaves and plasma in rocket plumes

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

Kinefuchi, K.; Funaki, I.; Shimada, T.

Under certain conditions during rocket flights, ionized exhaust plumes from solid rocket motors may interfere with radio frequency transmissions. To understand the relevant physical processes involved in this phenomenon and establish a prediction process for in-flight attenuation levels, we attempted to measure microwave attenuation caused by rocket exhaust plumes in a sea-level static firing test for a full-scale solid propellant rocket motor. The microwave attenuation level was calculated by a coupling simulation of the inviscid-frozen-flow computational fluid dynamics of an exhaust plume and detailed analysis of microwave transmissions by applying a frequency-dependent finite-difference time-domain method with the Drude dispersion model.more » The calculated microwave attenuation level agreed well with the experimental results, except in the case of interference downstream the Mach disk in the exhaust plume. It was concluded that the coupling estimation method based on the physics of the frozen plasma flow with Drude dispersion would be suitable for actual flight conditions, although the mixing and afterburning in the plume should be considered depending on the flow condition.« less

Casimir-Foucault interaction: Free energy and entropy at low temperature

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

Intravaia, Francesco; Ellingsen, Simen A.; Henkel, Carsten

2010-09-15

It was recently found that thermodynamic anomalies which arise in the Casimir effect between metals described by the Drude model can be attributed to the interaction of fluctuating Foucault (or eddy) currents [F. Intravaia and C. Henkel, Phys. Rev. Lett. 103, 130405 (2009).] We focus on the transverse electric (TE) polarization, where the anomalies occur, and show explicitly that the two leading terms of the low-temperature correction to the Casimir free energy of interaction between two plates are identical to those pertaining to the Foucault current interaction alone, up to a correction which is very small for good metals. Moreover,more » a mode density along real frequencies is introduced, showing that the TE contribution to the Casimir free energy, as given by the Lifshitz theory, separates in a natural manner into contributions from eddy currents and propagating cavity modes, respectively. The latter have long been known to be of little importance to the low-temperature Casimir anomalies. This convincingly demonstrates that eddy current modes are responsible for the large temperature correction to the Casimir effect between Drude metals, predicted by the Lifshitz theory, but not observed in experiments.« less

Drude-type conductivity of charged sphere colloidal crystals: Density and temperature dependence

NASA Astrophysics Data System (ADS)

Medebach, Martin; Jordán, Raquel Chuliá; Reiber, Holger; Schöpe, Hans-Joachim; Biehl, Ralf; Evers, Martin; Hessinger, Dirk; Olah, Julianna; Palberg, Thomas; Schönberger, Ernest; Wette, Patrick

2005-09-01

We report on extensive measurements in the low-frequency limit of the ac conductivity of colloidal fluids and crystals formed from charged colloidal spheres suspended in de-ionized water. Temperature was varied in a range of 5°C<Θ<35°C and the particle number density n between 0.2 and 25μm-3 for the larger, respectively, 2.75 and 210μm-3 for the smaller of two investigated species. At fixed Θ the conductivity increased linearly with increasing n without any significant change at the fluid-solid phase boundary. At fixed n it increased with increasing Θ and the increase was more pronounced for larger n. Lacking a rigorous electrohydrodynamic treatment for counterion-dominated systems we describe our data with a simple model relating to Drude's theory of metal conductivity. The key parameter is an effectively transported particle charge or valence Z*. All temperature dependencies other than that of Z* were taken from literature. Within experimental resolution Z* was found to be independent of n irrespective of the suspension structure. Interestingly, Z* decreases with temperature in near quantitative agreement with numerical calculations.

Correlation between electrical direct current resistivity and plasmonic properties of CMOS compatible titanium nitride thin films.

PubMed

Viarbitskaya, S; Arocas, J; Heintz, O; Colas-Des-Francs, G; Rusakov, D; Koch, U; Leuthold, J; Markey, L; Dereux, A; Weeber, J-C

2018-04-16

Damping distances of surface plasmon polariton modes sustained by different thin titanium nitride (TiN) films are measured at the telecom wavelength of 1.55 μm. The damping distances are correlated to the electrical direct current resistivity of the films sustaining the surface plasmon modes. It is found that TiN/Air surface plasmon mode damping distances drop non-linearly from 40 to 16μm as the resistivity of the layers increases from 28 to 130μΩ.cm, respectively. The relevance of the direct current (dc) electrical resistivity for the characterization of TiN plasmonic properties is investigated in the framework of the Drude model, on the basis of parameters extracted from spectroscopic ellipsometry experiments. By probing a parametric space of realistic values for parameters of the Drude model, we obtain a nearly univocal dependence of the surface plasmon damping distance on the dc resistivity demonstrating the relevance of dc resistivity for the evaluation of the plasmonic performances of TiN at telecom frequencies. Finally, we show that better plasmonic performances are obtained for TiN films featuring a low content of oxygen. For low oxygen content and corresponding low resistivity, we attribute the increase of the surface plasmon damping distances to a lower confinement of the plasmon field into the metal and not to a decrease of the absorption of TiN.

Reflectance modeling of electrochemically P-type porosified silicon by Drude-Lorentz model

NASA Astrophysics Data System (ADS)

Kadi, M.; Media, E. M.; Gueddaoui, H.; Outemzabet, R.

2014-09-01

Porous silicon remains a promising material for optoelectronic application; in this field monitoring of the refractive index profile of the porous layer is required. We present in this work a procedure based on Drude-Lorentz model for calculating the optical parameters such as the high- and low-frequency dielectric constants, the plasma frequency by fitting the reflectance spectra. The experimental data of different porous silicon layer created above the bulk silicon material by electrochemical etching are extracted from reflectance measurements. The reflectance spectra are recorded in the spectral range 350-2500 nm. First, our computational procedure has been validated by its application on mono-crystalline silicon for the determination of its optical parameters. A good agreement between our results and those found in other works has been achieved in the visible-NIR range. In the second step, the model was applied to porous silicon (PS) layers. Useful optical parameters like the refractive index and the extinction coefficient, respectively, n (λ) and κ(λ), the band gap Eg, of different fabricated porous silicon layer are determined from simulated reflectance spectra. The correlation between the optical properties and the conditions of the electrochemical treatment was observed and analyzed. The main conclusion is that the reflected light from the porous silicon surface, although non-homogeneous and thus possessing the light scattering, is essentially smaller than the reflected light from the bulk crystalline silicon. These results show that the porous surface layer can act as an antireflection coating for silicon and could be used, in particular, in solar cells.

Impacts of propagating, frustrated and surface modes on radiative, electrical and thermal losses in nanoscale-gap thermophotovoltaic power generators.

PubMed

Bernardi, Michael P; Dupré, Olivier; Blandre, Etienne; Chapuis, Pierre-Olivier; Vaillon, Rodolphe; Francoeur, Mathieu

2015-06-26

The impacts of radiative, electrical and thermal losses on the performances of nanoscale-gap thermophotovoltaic (nano-TPV) power generators consisting of a gallium antimonide cell paired with a broadband tungsten and a radiatively-optimized Drude radiator are analyzed. Results reveal that surface mode mediated nano-TPV power generation with the Drude radiator outperforms the tungsten radiator, dominated by frustrated modes, only for a vacuum gap thickness of 10 nm and if both electrical and thermal losses are neglected. The key limiting factors for the Drude- and tungsten-based devices are respectively the recombination of electron-hole pairs at the cell surface and thermalization of radiation with energy larger than the cell absorption bandgap. A design guideline is also proposed where a high energy cutoff above which radiation has a net negative effect on nano-TPV power output due to thermal losses is determined. It is shown that the power output of a tungsten-based device increases by 6.5% while the cell temperature decreases by 30 K when applying a high energy cutoff at 1.45 eV. This work demonstrates that design and optimization of nano-TPV devices must account for radiative, electrical and thermal losses.

Impacts of propagating, frustrated and surface modes on radiative, electrical and thermal losses in nanoscale-gap thermophotovoltaic power generators

PubMed Central

Bernardi, Michael P.; Dupré, Olivier; Blandre, Etienne; Chapuis, Pierre-Olivier; Vaillon, Rodolphe; Francoeur, Mathieu

2015-01-01

The impacts of radiative, electrical and thermal losses on the performances of nanoscale-gap thermophotovoltaic (nano-TPV) power generators consisting of a gallium antimonide cell paired with a broadband tungsten and a radiatively-optimized Drude radiator are analyzed. Results reveal that surface mode mediated nano-TPV power generation with the Drude radiator outperforms the tungsten radiator, dominated by frustrated modes, only for a vacuum gap thickness of 10 nm and if both electrical and thermal losses are neglected. The key limiting factors for the Drude- and tungsten-based devices are respectively the recombination of electron-hole pairs at the cell surface and thermalization of radiation with energy larger than the cell absorption bandgap. A design guideline is also proposed where a high energy cutoff above which radiation has a net negative effect on nano-TPV power output due to thermal losses is determined. It is shown that the power output of a tungsten-based device increases by 6.5% while the cell temperature decreases by 30 K when applying a high energy cutoff at 1.45 eV. This work demonstrates that design and optimization of nano-TPV devices must account for radiative, electrical and thermal losses. PMID:26112658

Analytical modeling of localized surface plasmon resonance in heterostructure copper sulfide nanocrystals

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

Caldwell, Andrew H.; Ha, Don-Hyung; Robinson, Richard D., E-mail: rdr82@cornell.edu

2014-10-28

Localized surface plasmon resonance (LSPR) in semiconductor nanocrystals is a relatively new field of investigation that promises greater tunability of plasmonic properties compared to metal nanoparticles. A novel process by which the LSPR in semiconductor nanocrystals can be altered is through heterostructure formation arising from solution-based cation exchange. Herein, we describe the development of an analytical model of LSPR in heterostructure copper sulfide-zinc sulfide nanocrystals synthesized via a cation exchange reaction between copper sulfide (Cu{sub 1.81}S) nanocrystals and Zn ions. The cation exchange reaction produces dual-interface, heterostructure nanocrystals in which the geometry of the copper sulfide phase can be tunedmore » from a sphere to a thin disk separating symmetrically-grown sulfide (ZnS) grains. Drude model electronic conduction and Mie-Gans theory are applied to describe how the LSPR wavelength changes during cation exchange, taking into account the morphology evolution and changes to the local permittivity. The results of the modeling indicate that the presence of the ZnS grains has a significant effect on the out-of-plane LSPR mode. By comparing the results of the model to previous studies on solid-solid phase transformations of copper sulfide in these nanocrystals during cation exchange, we show that the carrier concentration is independent of the copper vacancy concentration dictated by its atomic phase. The evolution of the effective carrier concentration calculated from the model suggests that the out-of-plane resonance mode is dominant. The classical model was compared to a simplified quantum mechanical model which suggested that quantum mechanical effects become significant when the characteristic size is less than ∼8 nm. Overall, we find that the analytical models are not accurate for these heterostructured semiconductor nanocrystals, indicating the need for new model development for this emerging field.« less

Improved dielectric functions in metallic films obtained via template stripping

NASA Astrophysics Data System (ADS)

Hyuk Park, Jong; Nagpal, Prashant; Oh, Sang-Hyun; Norris, David J.

2012-02-01

We compare the dielectric functions of silver interfaces obtained via thermal evaporation with those obtained with template stripping. Ellipsometry measurements show that the smoother template-stripped surfaces exhibit effective dielectric functions with a more negative real component and a smaller imaginary component, implying higher conductivity and less energy loss, respectively. These results agree with the relation between dielectric function and surface roughness derived from combining the effective-medium model and the Drude-Lorentz model. The improvement in the effective dielectric properties shows that metallic films prepared via template stripping can be favorable for applications in electronics, nanophotonics, and plasmonics.

Generation and erasure of femtosecond laser-induced periodic surface structures on nanoparticle-covered silicon by a single laser pulse.

PubMed

Yang, Ming; Wu, Qiang; Chen, Zhandong; Zhang, Bin; Tang, Baiquan; Yao, Jianghong; Drevensek-Olenik, Irena; Xu, Jingjun

2014-01-15

We experimentally show that the generation and erasure of femtosecond laser-induced periodic surface structures on nanoparticle-covered silicon inducted by irradiation with a single laser pulse (800 nm, 120 fs, linear polarization) depend on the pulse fluence. We propose that this is due to competition between periodic surface structuring originating from the interference of incident light with surface plasmon polaritons and surface smoothing associated with surface melting. Experimental results are supported by theoretical analysis of transient surface modifications based on combining the two-temperature model and the Drude model.

The High Temperature Resistivity of Ba2YCu3O7-x

NASA Astrophysics Data System (ADS)

Xingkui, Zhang; Shining, Zhu; Hao, Wang; Shiyuan, Zhang; Su, Ye; Ningshen, Zhou; Ziran, Xu

The high temperature resistivity (ρ), thermogravimetry (TG) and derivative thermogravimetry (DTG) have been used to characterize superconductor Ba2YCu3O7-x (BYCO) in O2, air and N2. The resistivity is linear from room temperature to 350°C and then deviate from linearity with oxygen evolution, the derivative of resistivity dρ/dT increases abruptly near orthorhombic to tetragonal phase transition. These phenomena can give good explanations for a two-band Drude model.

Influences of the coordinate dependent noncommutative space on charged and spin currents

NASA Astrophysics Data System (ADS)

Ren, Ya-Jie; Ma, Kai

2018-06-01

We study the charged and spin currents on a coordinate dependent noncommutative space. Starting from the noncommutative extended relativistic equation of motion, the nonrelativistic approximation is obtained by using the Foldy-Wouthuysen transformation, and then the charged and spin currents are derived by using the extended Drude model. We find that the charged current is twisted by modifying the off-diagonal elements of the Hall conductivity, however, the spin current is not affected up to leading order of the noncommutative parameter.

Spectroscopic ellipsometry characterization of ZnO:Sn thin films with various Sn composition deposited by remote-plasma reactive sputtering

NASA Astrophysics Data System (ADS)

Janicek, Petr; Niang, Kham M.; Mistrik, Jan; Palka, Karel; Flewitt, Andrew J.

2017-11-01

ZnO:Sn thin films were deposited onto thermally oxidized silicon substrates using a remote plasma reactive sputtering. Their optical constants (refractive index n and extinction coefficient k) were determined from ellipsometric data recorded over a wide spectral range (0.05-6 eV). Parametrization of ZnO:Sn complex dielectric permittivity consists of a parameterized semiconductor oscillator function describing the short wavelength absorption edge, a Drude oscillator describing free carrier absorption in near-infrared part of spectra and a Lorentz oscillator describing the long wavelength absorption edge and intra-band absorption in the ultra-violet part of the spectra. Using a Mott-Davis model, the increase in local disorder with increasing Sn doping is quantified from the short wavelength absorption edge onset. Using the Wemple-DiDomenico single oscillator model for the transparent part of the optical constants spectra, an increase in the centroid distance of the valence and conduction bands with increasing Sn doping is shown and only slight increase in intensity of the inter-band optical transition due to Sn doping occurs. The Drude model applied in the near-infrared part of the spectra revealed the free carrier concentration and mobility of ZnO:Sn. Results show that the range of transparency of prepared ZnO:Sn layers is not dramatically affected by Sn doping whereas electrical conductivity could be controlled by Sn doping. Refractive index in the transparent part is comparable with amorphous Indium Gallium Zinc Oxide allowing utilization of prepared ZnO:Sn layers as an indium-free alternative.

Direct observation of double exchange in ferromagnetic La0.7Sr0.3CoO3 by broadband ellipsometry

NASA Astrophysics Data System (ADS)

Friš, P.; Munzar, D.; Caha, O.; Dubroka, A.

2018-01-01

We present results of our broadband ellipsometry measurements of the optical response of ferromagnetic La0.7Sr0.3CoO3 . Our data show that the ferromagnetic transition is accompanied by a transfer of optical spectral weight from an absorption band centered at 1.5 eV to a narrow component of the Drude-like peak. The associated reduction of the intraband kinetic energy is significantly larger than kBTc , confirming that the double exchange plays a major role in the ferromagnetism of doped cobaltites. In conjunction with results of recent theoretical studies, the temperature dependence of the Drude-like peak suggests that the double exchange is mediated by t2 g orbitals.

Unveiling the control of quenched disorder in rare earth nickelates

NASA Astrophysics Data System (ADS)

Das, Sarmistha; Phanindra, V. Eswara; Philip, Sharon S.; Rana, D. S.

2017-10-01

The role of quenched disorder, a key control to obtain novel phases and functionalities, has not yet been determined in the complex phase diagram of RNi O3 (R = rare-earth ion) perovskites. Here we present such a study by investigating (L a0.5E u0.5 ) Ni O3 (LENO) having large R-site cation disorder. We show that in the presence of quenched disorder, (i) the resistivity drops by a few orders of magnitude across the metal-insulator transition (MIT) but the MIT shows only a subtle decrease, (ii) compressive films are completely metallic while largely tensile films are completely insulating sans a MIT, (iii) orthorhombic distortion promotes sharp MIT, and (iv) a Fermi liquid behavior even as high temperature resistivity exceeds the Mott-Ioffe-Regel limit with a bad metallic state. The low-energy terahertz conductivity dynamics obey Drude and Drude-Smith models for compressive and tensile films, respectively. All these features of disordered LENO, which are not typical of prototype ordered NdNi O3 , reveal an extraordinary sensitivity to slight structural perturbations. This study depicts the ease with which a variety of electronic phases can be tuned in disordered nickelates and emphasize the need to incorporate quenched disorder as a key control in the phase diagram of nickelates.

Anomalous frequency and temperature-dependent scattering and Hund's coupling in the almost quantum critical heavy-fermion system CeFe2Ge2

NASA Astrophysics Data System (ADS)

Bossé, G.; Pan, LiDong; Li, Yize S.; Greene, L. H.; Eckstein, J.; Armitage, N. P.

2016-02-01

We present THz range optical conductivity data of a thin film of the near quantum critical heavy-fermion compound CeFe2Ge2 . Our complex conductivity measurements find a deviation from conventional Drude-like transport in a temperature range previously reported to exhibit unconventional behavior. We calculate the frequency-dependent effective mass and scattering rate using an extended Drude model analysis. We find the inelastic scattering rate can be described by a temperature-dependent power law ωn (T ), where n (T ) approaches ˜1.0 ±0.2 at 1.5 K. This is compared to the ρ ˜T1.5 behavior claimed in dc resistivity data and the ρ ˜T2 expected from Fermi-liquid theory. In addition to a low-temperature mass renormalization, we find an anomalous mass renormalization that persists to high temperature. We attribute this to a Hund's coupling in the Fe states in a manner similar to that recently proposed in the ferropnictides. CeFe2Ge2 appears to be a very interesting system where one may study the interplay between the usual 4 f lattice Kondo effect and this Hund's enhanced Kondo effect in the 3 d states.

Molding of Plasmonic Resonances in Metallic Nanostructures: Dependence of the Non-Linear Electric Permittivity on System Size and Temperature

PubMed Central

Alabastri, Alessandro; Tuccio, Salvatore; Giugni, Andrea; Toma, Andrea; Liberale, Carlo; Das, Gobind; De Angelis, Francesco; Di Fabrizio, Enzo; Zaccaria, Remo Proietti

2013-01-01

In this paper, we review the principal theoretical models through which the dielectric function of metals can be described. Starting from the Drude assumptions for intraband transitions, we show how this model can be improved by including interband absorption and temperature effect in the damping coefficients. Electronic scattering processes are described and included in the dielectric function, showing their role in determining plasmon lifetime at resonance. Relationships among permittivity, electric conductivity and refractive index are examined. Finally, a temperature dependent permittivity model is presented and is employed to predict temperature and non-linear field intensity dependence on commonly used plasmonic geometries, such as nanospheres. PMID:28788366

Terahertz magneto-optical properties of bi- and tri-layer graphene

NASA Astrophysics Data System (ADS)

Mei, Hongying; Xu, Wen; Wang, Chao; Yuan, Haifeng; Zhang, Chao; Ding, Lan; Zhang, Jin; Deng, Chao; Wang, Yifan; Peeters, Francois M.

2018-05-01

Magneto-optical (MO) properties of bi- and tri-layer graphene are investigated utilizing terahertz time-domain spectroscopy (THz TDS) in the presence of a strong magnetic field at room-temperature. In the Faraday configuration and applying optical polarization measurements, we measure the real and imaginary parts of the longitudinal and transverse MO conductivities of different graphene samples. The obtained experimental data fits very well with the classical MO Drude formula. Thus, we are able to obtain the key sample and material parameters of bi- and tri-layer graphene, such as the electron effective mass, the electronic relaxation time and the electron density. It is found that in high magnetic fields the electronic relaxation time τ for bi- and tri-layer graphene increases with magnetic field B roughly in a form τ∼ B2 . Most importantly, we obtain the electron effective mass for bi- and tri-layer graphene at room-temperature under non-resonant conditions. This work shows how the advanced THz MO techniques can be applied for the investigation into fundamental physics properties of atomically thin 2D electronic systems.

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model.

PubMed

Mohebifar, Mohamad; Johnson, Erin R; Rowley, Christopher N

2017-12-12

London dispersion interactions play an integral role in materials science and biophysics. Force fields for atomistic molecular simulations typically represent dispersion interactions by the 12-6 Lennard-Jones potential using empirically determined parameters. These parameters are generally underdetermined, and there is no straightforward way to test if they are physically realistic. Alternatively, the exchange-hole dipole moment (XDM) model from density-functional theory predicts atomic and molecular London dispersion coefficients from first principles, providing an innovative strategy to validate the dispersion terms of molecular-mechanical force fields. In this work, the XDM model was used to obtain the London dispersion coefficients of 88 organic molecules relevant to biochemistry and pharmaceutical chemistry and the values compared with those derived from the Lennard-Jones parameters of the CGenFF, GAFF, OPLS, and Drude polarizable force fields. The molecular dispersion coefficients for the CGenFF, GAFF, and OPLS models are systematically higher than the XDM-calculated values by a factor of roughly 1.5, likely due to neglect of higher order dispersion terms and premature truncation of the dispersion-energy summation. The XDM dispersion coefficients span a large range for some molecular-mechanical atom types, suggesting an unrecognized source of error in force-field models, which assume that atoms of the same type have the same dispersion interactions. Agreement with the XDM dispersion coefficients is even poorer for the Drude polarizable force field. Popular water models were also examined, and TIP3P was found to have dispersion coefficients similar to the experimental and XDM references, although other models employ anomalously high values. Finally, XDM-derived dispersion coefficients were used to parametrize molecular-mechanical force fields for five liquids-benzene, toluene, cyclohexane, n-pentane, and n-hexane-which resulted in improved accuracy in the computed enthalpies of vaporization despite only having to evaluate a much smaller section of the parameter space.

Optical spectroscopy of the Weyl semimetal TaAs

DOE PAGES

Xu, B.; Dai, Y. M.; Zhao, L. X.; ...

2016-03-24

Here, we present a systematic study of both the temperature and frequency dependence of the optical response in TaAs, a material that has recently been realized to host the Weyl semimetal state. Our study reveals that the optical conductivity of TaAs features a narrow Drude response alongside a conspicuous linear dependence on frequency. The weight of the Drude peak decreases upon cooling, following a T 2 temperature dependence, in good agreement with theoretical predictions. Two linear components with distinct slopes dominate the low-temperature optical conductivity. A comparison between our experimental results and theoretical calculations suggests that the linear conductivity belowmore » ~230 cm –1 arises purely from interband transitions near the Weyl points, providing rich information about the Weyl semimetal state in TaAs.« less

Absorption and emission properties of photonic crystals and metamaterials

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

Peng, Lili

We study the emission and absorption properties of photonic crystals and metamaterials using Comsol Multiphysics and Ansoft HFSS as simulation tools. We calculate the emission properties of metallic designs using drude model and the results illustrate that an appropriate termination of the surface of the metallic structure can significantly increase the absorption and therefore the thermal emissivity. We investigate the spontaneous emission rate modifications that occur for emitters inside two-dimensional photonic crystals and find the isotropic and directional emissions with respect to different frequencies as we have expected.

Deformations of the spin currents by topological screw dislocation and cosmic dispiration

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

Wang, Jianhua; Ma, Kai, E-mail: makainca@gmail.com; Li, Kang

2015-11-15

We study the spin currents induced by topological screw dislocation and cosmic dispiration. By using the extended Drude model, we find that the spin dependent forces are modified by the nontrivial geometry. For the topological screw dislocation, only the direction of spin current is bent by deforming the spin polarization vector. In contrast, the force induced by cosmic dispiration could affect both the direction and magnitude of the spin current. As a consequence, the spin-Hall conductivity does not receive corrections from screw dislocation.

Entanglement of a quantum field with a dispersive medium.

PubMed

Klich, Israel

2012-08-10

In this Letter we study the entanglement of a quantum radiation field interacting with a dielectric medium. In particular, we describe the quantum mixed state of a field interacting with a dielectric through plasma and Drude models and show that these generate very different entanglement behavior, as manifested in the entanglement entropy of the field. We also present a formula for a "Casimir" entanglement entropy, i.e., the distance dependence of the field entropy. Finally, we study a toy model of the interaction between two plates. In this model, the field entanglement entropy is divergent; however, as in the Casimir effect, its distance-dependent part is finite, and the field matter entanglement is reduced when the objects are far.

Plasmon ruler with angstrom length resolution.

PubMed

Hill, Ryan T; Mock, Jack J; Hucknall, Angus; Wolter, Scott D; Jokerst, Nan M; Smith, David R; Chilkoti, Ashutosh

2012-10-23

We demonstrate a plasmon nanoruler using a coupled film nanoparticle (film-NP) format that is well-suited for investigating the sensitivity extremes of plasmonic coupling. Because it is relatively straightforward to functionalize bulk surface plasmon supporting films, such as gold, we are able to precisely control plasmonic gap dimensions by creating ultrathin molecular spacer layers on the gold films, on top of which we immobilize plasmon resonant nanoparticles (NPs). Each immobilized NP becomes coupled to the underlying film and functions as a plasmon nanoruler, exhibiting a distance-dependent resonance red shift in its peak plasmon wavelength as it approaches the film. Due to the uniformity of response from the film-NPs to separation distance, we are able to use extinction and scattering measurements from ensembles of film-NPs to characterize the coupling effect over a series of very short separation distances-ranging from 5 to 20 Å-and combine these measurements with similar data from larger separation distances extending out to 27 nm. We find that the film-NP plasmon nanoruler is extremely sensitive at very short film-NP separation distances, yielding spectral shifts as large as 5 nm for every 1 Å change in separation distance. The film-NP coupling at extremely small spacings is so uniform and reliable that we are able to usefully probe gap dimensions where the classical Drude model of the conducting electrons in the metals is no longer descriptive; for gap sizes smaller than a few nanometers, either quantum or semiclassical models of the carrier response must be employed to predict the observed wavelength shifts. We find that, despite the limitations, large field enhancements and extreme sensitivity persist down to even the smallest gap sizes.

A coarse-grained polarizable force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate

NASA Astrophysics Data System (ADS)

Zeman, Johannes; Uhlig, Frank; Smiatek, Jens; Holm, Christian

2017-12-01

We present a coarse-grained polarizable molecular dynamics force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIm][PF6]). For the treatment of electronic polarizability, we employ the Drude model. Our results show that the new explicitly polarizable force field reproduces important static and dynamic properties such as mass density, enthalpy of vaporization, diffusion coefficients, or electrical conductivity in the relevant temperature range. In situations where an explicit treatment of electronic polarizability might be crucial, we expect the force field to be an improvement over non-polarizable models, while still profiting from the reduction of computational cost due to the coarse-grained representation.

Dielectric properties of vertically aligned multi-walled carbon nanotubes in the terahertz and mid-infrared range

NASA Astrophysics Data System (ADS)

Thomson, Mark D.; Zouaghi, Wissem; Meng, Fanqi; Wiecha, Matthias M.; Rabia, Kaneez; Heinlein, Thorsten; Hussein, Laith; Babu, Deepu; Yadav, Sandeep; Engstler, Jörg; Schneider, Jörg J.; Nicoloso, Norbert; Rychetský, Ivan; Kužel, Petr; Roskos, Hartmut G.

2018-01-01

We investigate the broadband dielectric properties of vertically aligned, multi-wall carbon nanotubes (VACNT), over both the terahertz (THz) and mid-infrared spectral ranges. The nominally undoped, metallic VACNT samples are probed at normal incidence, i.e. the response is predominantly due to polarisation perpendicular to the CNT axis. A detailed comparison of various conductivity models and previously reported results is presented for the non-Drude behaviour we observe in the conventional THz range (up to 2.5 THz). Extension to the mid-infrared range reveals an absorption peak at \

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

Srinivasan, Arvind; Czapla, Braden; Narayanaswamy, Arvind, E-mail: arvind.narayanaswamy@columbia.edu

The complex refractive index of polydimethylsiloxane (PDMS) is determined in the wavelength range between 2.5 μm and 16.7 μm. The parameters of a Drude-Lorentz oscillator model (with 15 oscillators) are extracted from Fourier transform infrared spectroscopy reflectance measurements made on both bulk PDMS and thin films of PDMS deposited on the gold coated silicon substrates. It is shown that thin films of PDMS atop gold exhibit selective emission in the 8 μm to 13 μm atmospheric transmittance window, which demonstrates that PDMS, especially due to its ease of deposition, may be a viable material for passive radiative cooling applications.

Correlation of an infrared absorption with carriers in rare-earth monoantimonides

NASA Astrophysics Data System (ADS)

Kwon, Y. S.; Jung, M. H.; Lee, K. R.; Kimura, S.; Suzuki, T.

1997-09-01

Dielectric constants spectra were obtained in the single crystals LaSb, PrSb, GdSb and DySb at several temperatures. The spectra for these crystals except for LaSb show Drude's behavior with a hump due to an anomalous absorption lying at about 0.25 eV. The inverse of effective electron number ( NIA) of the absorption is linear in temperature, and the NIA at each temperature is dependent on the square of the effective Bohr magneton of each rare-earth ion. The sum of the number of effective electrons due to Drude adsorption and that due to infrared absorption agree well with the number of carriers obtained from their band calculations or their dHvAs. Therefore, this absorption seems to be due to the intraband transition induced by the scattering between the spin of carriers and the localized magnetic moments at each site of rare-earth ion.

Characteristics of nanocomposites and semiconductor heterostructure wafers using THz spectroscopy

NASA Astrophysics Data System (ADS)

Altan, Hakan

All optical, THz-Time Domain Spectroscopic (THz-TDS) methods were employed towards determining the electrical characteristics of Single Walled Carbon Nanotubes, Ion Implanted Si nanoclusters and Si1-xGe x, HFO2, SiO2 on p-type Si wafers. For the nanoscale composite materials, Visible Pump/THz Probe spectroscopy measurements were performed after observing that the samples were not sensitive to the THz radiation alone. The results suggest that the photoexcited nanotubes exhibit localized transport due to Lorentz-type photo-induced localized states from 0.2 to 0.7THz. The THz transmission is modeled through the photoexcited layer with an effective dielectric constant described by a Drude + Lorentz model and given by Maxwell-Garnett theory. Comparisons are made with other prevalent theories that describe electronic transport. Similar experiments were repeated for ion-implanted, 3-4nm Si nanoclusters in fused silica for which a similar behavior was observed. In addition, a change in reflection from Si1-xGex on Si, 200mm diameter semiconductor heterostructure wafers with 10% or 15% Ge content, was measured using THz-TDS methods. Drude model is utilized for the transmission/reflection measurements and from the reflection data the mobility of each wafer is estimated. Furthermore, the effect of high-kappa dielectric material (HfO2) on the electrical properties of p-type silicon wafers was characterized by utilizing non-contact, differential (pump-pump off) spectroscopic methods to differ between HfO2 and SiO 2 on Si wafers. The measurements are analyzed in two distinct transmission models, where one is an exact representation of the layered structure for each wafer and the other assumed that the response observed from the differential THz transmission was solely due to effects from interfacial traps between the dielectric layer and the substrate. The latter gave a more accurate picture of the carrier dynamics. From these measurements the effect of interfacial defects on transmission and mobility are quantitatively discussed.

Radiative transfer modelling inside thermal protection system using hybrid homogenization method for a backward Monte Carlo method coupled with Mie theory

NASA Astrophysics Data System (ADS)

Le Foll, S.; André, F.; Delmas, A.; Bouilly, J. M.; Aspa, Y.

2012-06-01

A backward Monte Carlo method for modelling the spectral directional emittance of fibrous media has been developed. It uses Mie theory to calculate the radiative properties of single fibres, modelled as infinite cylinders, and the complex refractive index is computed by a Drude-Lorenz model for the dielectric function. The absorption and scattering coefficient are homogenised over several fibres, but the scattering phase function of a single one is used to determine the scattering direction of energy inside the medium. Sensitivity analysis based on several Monte Carlo results has been performed to estimate coefficients for a Multi-Linear Model (MLM) specifically developed for inverse analysis of experimental data. This model concurs with the Monte Carlo method and is highly computationally efficient. In contrast, the surface emissivity model, which assumes an opaque medium, shows poor agreement with the reference Monte Carlo calculations.

Line-source excited impulsive EM field response of thin plasmonic metal films

NASA Astrophysics Data System (ADS)

Štumpf, Martin; Vandenbosch, Guy A. E.

2013-08-01

In this paper, reflection against and transmission through thin plasmonic metal films, basic building blocks of many plasmonic devices, are analytically investigated directly in the time domain for an impulsive electric and magnetic line-source excitation. The electromagnetic properties of thin metallic films are modeled via the Drude model. The problem is formulated with the help of approximate thin-sheet boundary conditions and the analysis is carried out using the Cagniard-DeHoop technique. Closed-form space-time expressions are found and discussed. The obtained time-domain analytical expressions reveal the existence of the phenomenon of transient oscillatory surface effects along a plasmonic metal thin sheet. Illustrative numerical examples of transmitted/reflected pulsed fields are provided.

Directed electromagnetic wave propagation in 1D metamaterial: Projecting operators method

NASA Astrophysics Data System (ADS)

Ampilogov, Dmitrii; Leble, Sergey

2016-07-01

We consider a boundary problem for 1D electrodynamics modeling of a pulse propagation in a metamaterial medium. We build and apply projecting operators to a Maxwell system in time domain that allows to split the linear propagation problem to directed waves for a material relations with general dispersion. Matrix elements of the projectors act as convolution integral operators. For a weak nonlinearity we generalize the linear results still for arbitrary dispersion and derive the system of interacting right/left waves with combined (hybrid) amplitudes. The result is specified for the popular metamaterial model with Drude formula for both permittivity and permeability coefficients. We also discuss and investigate stationary solutions of the system related to some boundary regimes.

Interacting Electrons in Graphene: Fermi Velocity Renormalization and Optical Response

NASA Astrophysics Data System (ADS)

Stauber, T.; Parida, P.; Trushin, M.; Ulybyshev, M. V.; Boyda, D. L.; Schliemann, J.

2017-06-01

We have developed a Hartree-Fock theory for electrons on a honeycomb lattice aiming to solve a long-standing problem of the Fermi velocity renormalization in graphene. Our model employs no fitting parameters (like an unknown band cutoff) but relies on a topological invariant (crystal structure function) that makes the Hartree-Fock sublattice spinor independent of the electron-electron interaction. Agreement with the experimental data is obtained assuming static self-screening including local field effects. As an application of the model, we derive an explicit expression for the optical conductivity and discuss the renormalization of the Drude weight. The optical conductivity is also obtained via precise quantum Monte Carlo calculations which compares well to our mean-field approach.

Time and voltage dependences of nanoscale dielectric constant modulation on indium tin oxide films

NASA Astrophysics Data System (ADS)

Li, Liang; Hao, Haoyue; Zhao, Hua

2017-01-01

The modulation of indium tin oxide (ITO) films through surface charge accumulation plays an important role in many different applications. In order to elaborately study the modulation, we measured the dielectric constant of the modulated layer through examining the excitation of surface plasmon polaritons. Charges were pumped on the surfaces of ITO films through applying high voltage in appropriate directions. Experiments unveiled that the dielectric constant of the modulated layer had large variation along with the nanoscale charge accumulation. Corresponding numerical results were worked out through combining Drude model and Mayadas-Shatzkes model. Based on the above results, we deduced the time and voltage dependences of accumulated charge density, which revealed a long-time charge accumulation process.

Estimation of dc transport dynamics in strongly correlated (La,Pr,Ca)MnO{sub 3} film using an insulator-metal composite model for terahertz conductivity

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

Nguyen, T. V. A.; Graduate School of Engineering Science, Osaka University, 1-3 Machikaneyama, Toyonaka, Osaka 560-8531; Hattori, A. N.

2014-07-14

Temperature-dependent conductivities at dc and terahertz (THz) frequency region (σ{sub THz}(ω,T)) were obtained for a strongly correlated (La{sub 0.275}Pr{sub 0.35}Ca{sub 0.375})MnO{sub 3} (LPCMO) film using THz time domain spectroscopy. A composite model that describes σ{sub THz}(ω,T) for LPCMO through the insulator-metal transition (IMT) was established by incorporating Austin-Mott model characterizing the hopping of localized electrons and Drude model explaining the behavior of free electrons. This model enables us to reliably investigate the dc transport dynamics from THz conductivity measurement, i.e., simultaneously evaluate the dc conductivity and the competing composition of metal and insulator phases through the IMT, reflecting the changesmore » in microscopic conductivity of these phases.« less

Charge carrier dynamics of GaAs/AlGaAs asymmetric double quantum wells at room temperature studied by optical pump terahertz probe spectroscopy

NASA Astrophysics Data System (ADS)

Afalla, Jessica; Ohta, Kaoru; Tokonami, Shunrou; Prieto, Elizabeth Ann; Catindig, Gerald Angelo; Cedric Gonzales, Karl; Jaculbia, Rafael; Vasquez, John Daniel; Somintac, Armando; Salvador, Arnel; Estacio, Elmer; Tani, Masahiko; Tominaga, Keisuke

2017-11-01

Two asymmetric double quantum wells of different coupling strengths (barrier widths) were grown via molecular beam epitaxy, both samples allowing tunneling. Photoluminescence was measured at 10 and 300 K to provide evidence of tunneling, barrier dependence, and structural uniformity. Carrier dynamics at room temperature was investigated by optical pump terahertz probe (OPTP) spectroscopy. Carrier population decay rates were obtained and photoconductivity spectra were analyzed using the Drude model. This work demonstrates that carrier, and possibly tunneling dynamics in asymmetric double quantum well structures may be studied at room temperature through OPTP spectroscopy.

Optical near-field analysis of spherical metals: Application of the FDTD method combined with the ADE method.

PubMed

Yamaguchi, Takashi; Hinata, Takashi

2007-09-03

The time-average energy density of the optical near-field generated around a metallic sphere is computed using the finite-difference time-domain method. To check the accuracy, the numerical results are compared with the rigorous solutions by Mie theory. The Lorentz-Drude model, which is coupled with Maxwell's equation via motion equations of an electron, is applied to simulate the dispersion relation of metallic materials. The distributions of the optical near-filed generated around a metallic hemisphere and a metallic spheroid are also computed, and strong optical near-fields are obtained at the rim of them.

Admittance–voltage profiling of Al{sub x}Ga{sub 1−x}N/GaN heterostructures: Frequency dependence of capacitance and conductance

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

Köhler, K.; Pletschen, W.; Godejohann, B.

2015-11-28

Admittance–voltage profiling of Al{sub x}Ga{sub 1−x}N/GaN heterostructures was used to determine the frequency dependent capacitance and conductance of FET devices in the frequency range from 50 Hz to 1 MHz. The nominally undoped low pressure metal-organic vapor-phase epitaxy structures were grown with an Al-content of 30%. An additional 1 nm thick AlN interlayer was placed in one structure before the Al{sub 0.3}Ga{sub 0.7}N layer growth. For frequencies below 10{sup 8} Hz it is convenient to use equivalent circuits to represent electric or dielectric properties of a material, a method widely used, for example, in impedance spectroscopy. We want to emphasize the relation betweenmore » frequency dependent admittance–voltage profiling and the corresponding equivalent circuits to the complex dielectric function. Debye and Drude models are used for the description of the frequency dependent admittance profiles in a range of depletion onset of the two-dimensional electron gas. Capacitance- and conductance-frequency profiles are fitted in the entire measured range by combining both models. Based on our results, we see contributions to the two-dimensional electron gas for our samples from surface states (80%) as well as from background doping in the Al{sub 0.3}Ga{sub 0.7}N barriers (20%). The specific resistance of the layers below the gate is above 10{sup 5} Ω cm for both samples and increases with increasing negative bias, i.e., the layers below the gate are essentially depleted. We propose that the resistance due to free charge carriers, determined by the Drude model, is located between gate and drain and, because of the AlN interlayer, the resistance is lowered by a factor of about 30 if compared to the sample without an AlN layer.« less

Anomalous transport phenomena in Weyl metal beyond the Drude model for Landau's Fermi liquids.

PubMed

Kim, Ki-Seok; Kim, Heon-Jung; Sasaki, M; Wang, J-F; Li, L

2014-12-01

Landau's Fermi-liquid theory is the standard model for metals, characterized by the existence of electron quasiparticles near a Fermi surface as long as Landau's interaction parameters lie below critical values for instabilities. Recently this fundamental paradigm has been challenged by the physics of strong spin-orbit coupling, although the concept of electron quasiparticles remains valid near the Fermi surface, where Landau's Fermi-liquid theory fails to describe the electromagnetic properties of this novel metallic state, referred to as Weyl metal. A novel ingredient is that such a Fermi surface encloses a Weyl point with definite chirality, referred to as a chiral Fermi surface, which can arise from breaking of either time reversal or inversion symmetry in systems with strong spin-orbit coupling, responsible for both the Berry curvature and the chiral anomaly. As a result, electromagnetic properties of the Weyl metallic state are described not by conventional Maxwell equations but by axion electrodynamics, where Maxwell equations are modified with a topological-in-origin spatially modulated [Formula: see text] term. This novel metallic state was realized recently in Bi[Formula: see text]Sb x around [Formula: see text] under magnetic fields, where the Dirac spectrum appears around the critical point between the normal semiconducting ([Formula: see text]) and topological semiconducting phases ([Formula: see text]) and the time reversal symmetry breaking perturbation causes the Dirac point to split into a pair of Weyl points along the direction of the applied magnetic field for a very strong spin-orbit coupled system. In this review article, we discuss how the topological structure of both the Berry curvature and the chiral anomaly (axion electrodynamics) gives rise to anomalous transport phenomena in [Formula: see text]Sb x around [Formula: see text] under magnetic fields, thus modifying the Drude model of Landau's Fermi liquids.

Mesoscopic chaos mediated by Drude electron-hole plasma in silicon optomechanical oscillators

PubMed Central

Wu, Jiagui; Huang, Shu-Wei; Huang, Yongjun; Zhou, Hao; Yang, Jinghui; Liu, Jia-Ming; Yu, Mingbin; Lo, Guoqiang; Kwong, Dim-Lee; Duan, Shukai; Wei Wong, Chee

2017-01-01

Chaos has revolutionized the field of nonlinear science and stimulated foundational studies from neural networks, extreme event statistics, to physics of electron transport. Recent studies in cavity optomechanics provide a new platform to uncover quintessential architectures of chaos generation and the underlying physics. Here, we report the generation of dynamical chaos in silicon-based monolithic optomechanical oscillators, enabled by the strong and coupled nonlinearities of two-photon absorption induced Drude electron–hole plasma. Deterministic chaotic oscillation is achieved, and statistical and entropic characterization quantifies the chaos complexity at 60 fJ intracavity energies. The correlation dimension D2 is determined at 1.67 for the chaotic attractor, along with a maximal Lyapunov exponent rate of about 2.94 times the fundamental optomechanical oscillation for fast adjacent trajectory divergence. Nonlinear dynamical maps demonstrate the subharmonics, bifurcations and stable regimes, along with distinct transitional routes into chaos. This provides a CMOS-compatible and scalable architecture for understanding complex dynamics on the mesoscopic scale. PMID:28598426

Nonuniform carrier density in Cd 3 As 2 evidenced by optical spectroscopy

DOE PAGES

Crassee, I.; Martino, E.; Homes, C. C.; ...

2018-03-22

In this paper, we report the detailed optical properties of Cd 3As 2 crystals in a wide parameter space: temperature, magnetic field, carrier concentration, and crystal orientation. We investigate high-quality crystals synthesized by three different techniques. In all the studied samples, independently of how they were prepared and how they were treated before the optical experiments, our data indicate conspicuous fluctuations in the carrier density (up to 30%). These charge puddles have a characteristic scale of 100 μm, they become more pronounced at low temperatures, and possibly, they become enhanced by the presence of crystal twinning. The Drude response ismore » characterized by very small scattering rates (~1 meV) for as-grown samples. Mechanical treatment, such as cutting or polishing, influences the optical properties of single crystals, by increasing the Drude scattering rate and also modifying the high-frequency optical response. Finally, magnetoreflectivity and Kerr rotation are consistent with electronlike charge carriers and a spatially nonuniform carrier density.« less

Nonuniform carrier density in Cd3As2 evidenced by optical spectroscopy

NASA Astrophysics Data System (ADS)

Crassee, I.; Martino, E.; Homes, C. C.; Caha, O.; Novák, J.; Tückmantel, P.; Hakl, M.; Nateprov, A.; Arushanov, E.; Gibson, Q. D.; Cava, R. J.; Koohpayeh, S. M.; Arpino, K. E.; McQueen, T. M.; Orlita, M.; Akrap, Ana

2018-03-01

We report the detailed optical properties of Cd3As2 crystals in a wide parameter space: temperature, magnetic field, carrier concentration, and crystal orientation. We investigate high-quality crystals synthesized by three different techniques. In all the studied samples, independently of how they were prepared and how they were treated before the optical experiments, our data indicate conspicuous fluctuations in the carrier density (up to 30%). These charge puddles have a characteristic scale of 100 μ m , they become more pronounced at low temperatures, and possibly, they become enhanced by the presence of crystal twinning. The Drude response is characterized by very small scattering rates (˜1 meV) for as-grown samples. Mechanical treatment, such as cutting or polishing, influences the optical properties of single crystals, by increasing the Drude scattering rate and also modifying the high-frequency optical response. Magnetoreflectivity and Kerr rotation are consistent with electronlike charge carriers and a spatially nonuniform carrier density.

Nonuniform carrier density in Cd 3 As 2 evidenced by optical spectroscopy

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

Crassee, I.; Martino, E.; Homes, C. C.

In this paper, we report the detailed optical properties of Cd 3As 2 crystals in a wide parameter space: temperature, magnetic field, carrier concentration, and crystal orientation. We investigate high-quality crystals synthesized by three different techniques. In all the studied samples, independently of how they were prepared and how they were treated before the optical experiments, our data indicate conspicuous fluctuations in the carrier density (up to 30%). These charge puddles have a characteristic scale of 100 μm, they become more pronounced at low temperatures, and possibly, they become enhanced by the presence of crystal twinning. The Drude response ismore » characterized by very small scattering rates (~1 meV) for as-grown samples. Mechanical treatment, such as cutting or polishing, influences the optical properties of single crystals, by increasing the Drude scattering rate and also modifying the high-frequency optical response. Finally, magnetoreflectivity and Kerr rotation are consistent with electronlike charge carriers and a spatially nonuniform carrier density.« less

Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed

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

Cipcigan, Flaviu S., E-mail: flaviu.cipcigan@ed.ac.uk; National Physical Laboratory, Hampton Road, Teddington, Middlesex TW11 0LW; Sokhan, Vlad P.

One key factor that limits the predictive power of molecular dynamics simulations is the accuracy and transferability of the input force field. Force fields are challenged by heterogeneous environments, where electronic responses give rise to biologically important forces such as many-body polarisation and dispersion. The importance of polarisation in the condensed phase was recognised early on, as described by Cochran in 1959 [Philosophical Magazine 4 (1959) 1082–1086] [32]. Currently in molecular simulation, dispersion forces are treated at the two-body level and in the dipole limit, although the importance of three-body terms in the condensed phase was demonstrated by Barker inmore » the 1980s [Phys. Rev. Lett. 57 (1986) 230–233] [72]. One approach for treating both polarisation and dispersion on an equal basis is to coarse grain the electrons surrounding a molecular moiety to a single quantum harmonic oscillator (cf. Hirschfelder, Curtiss and Bird 1954 [The Molecular Theory of Gases and Liquids (1954)] [37]). The approach, when solved in strong coupling beyond the dipole limit, gives a description of long-range forces that includes two- and many-body terms to all orders. In the last decade, the tools necessary to implement the strong coupling limit have been developed, culminating in a transferable model of water with excellent predictive power across the phase diagram. Transferability arises since the environment automatically identifies the important long range interactions, rather than the modeler through a limited set of expressions. Here, we discuss the role of electronic coarse-graining in predictive multiscale materials modelling and describe the first implementation of the method in a general purpose molecular dynamics software: QDO-MD. - Highlights: • Electronic coarse graining unites many-body dispersion and polarisation beyond the dipole limit. • It consists of replacing the electrons of a molecule using a quantum harmonic oscillator, called a Quantum Drude Oscillator. • We present the first general implementation of Quantum Drude Oscillators in the molecular dynamics package QDO-MD. • We highlight the successful construction of a new, transferable molecular model of water: QDO-water. - Graphical abstract:.« less

Terahertz pulse induced intervalley scattering in photoexcited GaAs.

PubMed

Su, F H; Blanchard, F; Sharma, G; Razzari, L; Ayesheshim, A; Cocker, T L; Titova, L V; Ozaki, T; Kieffer, J-C; Morandotti, R; Reid, M; Hegmann, F A

2009-06-08

Nonlinear transient absorption bleaching of intense few-cycle terahertz (THz) pulses is observed in photoexcited GaAs using opticalpump--THz-probe techniques. A simple model of the electron transport dynamics shows that the observed nonlinear response is due to THz-electric- field-induced intervalley scattering over sub-picosecond time scales as well as an increase in the intravalley scattering rate attributed to carrier heating. Furthermore, the nonlinear nature of the THz pulse transmission at high peak fields leads to a measured terahertz conductivity in the photoexcited GaAs that deviates significantly from the Drude behavior observed at low THz fields, emphasizing the need to explore nonlinear THz pulse interactions with materials in the time domain.

Modulation instability induced by cross-phase modulation with higher-order dispersions and cubic-quintic nonlinearities in metamaterials

NASA Astrophysics Data System (ADS)

Yu, Chuanxi; Xue, Yan Ling; Liu, Ying

2014-07-01

Based on the dispersive Drude model in metamaterials (MMs), coupled nonlinear Schodinger equations are derived for two co-propagating optical waves with higher-order dispersions and cubic-quintic nonlinearities. And modulation instabilities induced by the cross -phase modulation (XMI) are studied. The impact of 3rd-, 4th-order of dispersion and quintic nonlinearity on the gain spectra of XMI is analyzed. It is shown that the 3rd-order dispersion has no effect on XMI and its gain spectra. With the increment of 4th-order dispersion, the gain spectra appear in higher frequency region (2nd spectrum region) and gain peaks become smaller.

Optical properties of metals: Infrared emissivity in the anomalous skin effect spectral region

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

Echániz, T.; Pérez-Sáez, R. B., E-mail: raul.perez@ehu.es; Tello, M. J.

When the penetration depth of an electromagnetic wave in a metal is similar to the mean free path of the conduction electrons, the Drude classical theory is no longer satisfied and the skin effect becomes anomalous. Physical parameters of this theory for twelve metals were calculated and analyzed. The theory predicts an emissivity peak ε{sub peak} at room temperature in the mid-infrared for smooth surface metals that moves towards larger wavelengths as temperature decreases. Furthermore, the theory states that ε{sub peak} increases with the emission angle but its position, λ{sub peak}, is constant. Copper directional emissivity measurements as well asmore » emissivity obtained using optical constants data confirm the predictions of the theory. Considering the relationship between the specularity parameter p and the sample roughness, it is concluded that p is not the simple parameter it is usually assumed to be. Quantitative comparison between experimental data and theoretical predictions shows that the specularity parameter can be equal to one for roughness values larger than those predicted. An exhaustive analysis of the experimental optical parameters shows signs of a reflectance broad peak in Cu, Al, Au, and Mo around the wavelength predicted by the theory for p = 1.« less

Nondestructive characterization of textured a-Si:H/c-Si heterojunction solar cell structures with nanometer-scale a-Si:H and In2O3:Sn layers by spectroscopic ellipsometry

NASA Astrophysics Data System (ADS)

Matsuki, Nobuyuki; Fujiwara, Hiroyuki

2013-07-01

Nanometer-scale hydrogenated amorphous silicon (a-Si:H) layers formed on crystalline silicon (c-Si) with pyramid-shaped textures have been characterized by spectroscopic ellipsometry (SE) using a tilt angle measurement configuration, in an attempt to establish a nondestructive method for the structural characterization of the a-Si:H/c-Si heterojunction solar cells. By applying an a-Si:H dielectric function model developed recently, the thickness and SiH2 content of the a-Si:H layer have been determined even on the textured substrates. Furthermore, from the SE analysis incorporating the Drude model, the carrier properties of the In2O3:Sn layers in the textured solar-cell structure have been characterized.

Dynamical electrical conductivity of graphene.

PubMed

Rani, Luxmi; Singh, Navinder

2017-06-28

For graphene (a Dirac material) it has been theoretically predicted and experimentally observed that DC resistivity is proportional to T 4 when the temperature is much less than Bloch-Grüneisen temperature ([Formula: see text]) and T-linear in the opposite case ([Formula: see text]). Going beyond this case, we investigate the dynamical electrical conductivity in graphene using the powerful method of the memory function formalism. In the zero frequency regime, we obtain the above mentioned behavior which was previously obtained using the Bloch-Boltzmann kinetic equation. In the finite frequency regime, we obtain several new results: (1) the generalized Drude scattering rate, in the zero temperature limit, shows [Formula: see text] behavior at low frequencies ([Formula: see text]) and saturates at higher frequencies. We also observed the Holstein mechanism, however, with different power laws from that in the case of metals; (2) at higher frequencies, [Formula: see text], and higher temperatures [Formula: see text], we observed that the generalized Drude scattering rate is linear in temperature. In addition, several other results are also obtained. With the experimental advancement of this field, these results should be experimentally tested.

Percolation Thresholds in Angular Grain media: Drude Directed Infiltration

NASA Astrophysics Data System (ADS)

Priour, Donald

Pores in many realistic systems are not well delineated channels, but are void spaces among grains impermeable to charge or fluid flow which comprise the medium. Sparse grain concentrations lead to permeable systems, while concentrations in excess of a critical density block bulk fluid flow. We calculate percolation thresholds in porous materials made up of randomly placed (and oriented) disks, tetrahedrons, and cubes. To determine if randomly generated finite system samples are permeable, we deploy virtual tracer particles which are scattered (e.g. specularly) by collisions with impenetrable angular grains. We hasten the rate of exploration (which would otherwise scale as ncoll1 / 2 where ncoll is the number of collisions with grains if the tracers followed linear trajectories) by considering the tracer particles to be charged in conjunction with a randomly directed uniform electric field. As in the Drude treatment, where a succession of many scattering events leads to a constant drift velocity, tracer displacements on average grow linearly in ncoll. By averaging over many disorder realizations for a variety of systems sizes, we calculate the percolation threshold and critical exponent which characterize the phase transition.

Electromagnetic Wave Transmittance Control using Anisotropic Plasma Lattice

NASA Astrophysics Data System (ADS)

Matlis, Eric; Corke, Thomas; Hoffman, Anthony

2017-11-01

Experiments of transmission through a lattice array of plasma columns have shown an absorption band close to the plasma frequency at 14 GHz. The beam was oriented at a 35° incident angle to the planar plasma cell. These experiments were designed to determine if the observed absorption was the result of the isotropic plasma medium or that of an anisotropic metamaterial. Transmission of the microwave energy was not consistent with an isotropic material in which absorption would monotonically increase below the plasma frequency. The experimental results are supported by an anisotropic model which was developed for the plasma permittivity using an effective medium approximation. The plasma columns were modeled as uniform rods with permittivity described by a Drude model while the components of the permittivity tensor was calculated using the Maxwell-Garnett effective medium theory. Electron densities of n = 4 x1012 cm-3 were assumed which is consistent with prior experimental measurements. This model confirms the existence of non-zero imaginary wave vector k in a narrow region centered about 14 GHz.

Improving the Force Field Description of Tyrosine-Choline Cation-π Interactions: QM Investigation of Phenol-N(Me)4+ Interactions.

PubMed

Khan, Hanif M; Grauffel, Cédric; Broer, Ria; MacKerell, Alexander D; Havenith, Remco W A; Reuter, Nathalie

2016-11-08

Cation-π interactions between tyrosine amino acids and compounds containing N,N,N-trimethylethanolammonium (N(CH 3 ) 3 ) are involved in the recognition of histone tails by chromodomains and in the recognition of phosphatidylcholine (PC) phospholipids by membrane-binding proteins. Yet, the lack of explicit polarization or charge transfer effects in molecular mechanics force fields raises questions about the reliability of the representation of these interactions in biomolecular simulations. Here, we investigate the nature of phenol-tetramethylammonium (TMA) interactions using quantum mechanical (QM) calculations, which we also use to evaluate the accuracy of the additive CHARMM36 and Drude polarizable force fields in modeling tyrosine-choline interactions. We show that the potential energy surface (PES) obtained using SAPT2+/aug-cc-pVDZ compares well with the large basis-set CCSD(T) PES when TMA approaches the phenol ring perpendicularly. Furthermore, the SAPT energy decomposition reveals comparable contributions from electrostatics and dispersion in phenol-TMA interactions. We then compared the SAPT2+/aug-cc-pVDZ PES obtained along various approach directions to the corresponding PES obtained with CHARMM, and we show that the force field accurately reproduces the minimum distances while the interaction energies are underestimated. The use of the Drude polarizable force field significantly improves the interaction energies but decreases the agreement on distances at energy minima. The best agreement between force field and QM PES is obtained by modifying the Lennard-Jones terms for atom pairs involved in the phenol-TMA cation-π interactions. This is further shown to improve the correlation between the occupancy of tyrosine-choline cation-π interactions obtained from molecular dynamics simulations of a bilayer-bound bacterial phospholipase and experimental affinity data of the wild-type protein and selected mutants.

High-Resolution Faraday Rotation and Electron-Phonon Coupling in Surface States of the Bulk-Insulating Topological Insulator Cu_{0.02}Bi_{2}Se_{3}.

PubMed

Wu, Liang; Tse, Wang-Kong; Brahlek, M; Morris, C M; Aguilar, R Valdés; Koirala, N; Oh, S; Armitage, N P

2015-11-20

We have utilized time-domain magnetoterahertz spectroscopy to investigate the low-frequency optical response of the topological insulator Cu_{0.02}Bi_{2}Se_{3} and Bi_{2}Se_{3} films. With both field and frequency dependence, such experiments give sufficient information to measure the mobility and carrier density of multiple conduction channels simultaneously. We observe sharp cyclotron resonances (CRs) in both materials. The small amount of Cu incorporated into the Cu_{0.02}Bi_{2}Se_{3} induces a true bulk insulator with only a single type of conduction with a total sheet carrier density of ~4.9×10^{12}/cm^{2} and mobility as high as 4000 cm^{2}/V·s. This is consistent with conduction from two virtually identical topological surface states (TSSs) on the top and bottom of the film with a chemical potential ~145 meV above the Dirac point and in the bulk gap. The CR broadens at high fields, an effect that we attribute to an electron-phonon interaction. This assignment is supported by an extended Drude model analysis of the zero-field Drude conductance. In contrast, in normal Bi_{2}Se_{3} films, two conduction channels were observed, and we developed a self-consistent analysis method to distinguish the dominant TSSs and coexisting trivial bulk or two-dimensional electron gas states. Our high-resolution Faraday rotation spectroscopy on Cu_{0.02}Bi_{2}Se_{3} paves the way for the observation of quantized Faraday rotation under experimentally achievable conditions to push the chemical potential in the lowest Landau level.

Fabrication and electrodynamic properties of all-carbon terahertz planar metamaterials by laser direct-write

NASA Astrophysics Data System (ADS)

Komlenok, M. S.; Lebedev, S. P.; Komandin, G. A.; Piqué, A.; Konov, V. I.

2018-03-01

A new approach to THz metamaterial structures is proposed and experimentally realized. It is based on metal-less conductive subwavelength structures on diamond surfaces generated by laser direct-write. 200 nm thick graphitized layers with DC conductivity of 730 Ω-1 cm-1 are formed on a chemical vapour deposited polycrystalline diamond surface after irradiation with an excimer KrF laser (τ l  =  20 ns, λ  =  248 nm). The optical properties of such layers are determined and simulated according to the Drude model. A polarizer with a graphitized subwavelength grating is fabricated and tested in the THz range (0.9-1.2 THz), and shows different transmission losses for orthogonal polarizations.

Hierarchy of forward-backward stochastic Schrödinger equation

NASA Astrophysics Data System (ADS)

Ke, Yaling; Zhao, Yi

2016-07-01

Driven by the impetus to simulate quantum dynamics in photosynthetic complexes or even larger molecular aggregates, we have established a hierarchy of forward-backward stochastic Schrödinger equation in the light of stochastic unravelling of the symmetric part of the influence functional in the path-integral formalism of reduced density operator. The method is numerically exact and is suited for Debye-Drude spectral density, Ohmic spectral density with an algebraic or exponential cutoff, as well as discrete vibrational modes. The power of this method is verified by performing the calculations of time-dependent population differences in the valuable spin-boson model from zero to high temperatures. By simulating excitation energy transfer dynamics of the realistic full FMO trimer, some important features are revealed.

Surface wave and linear operating mode of a plasma antenna

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

Bogachev, N. N., E-mail: bgniknik@yandex.ru; Bogdankevich, I. L.; Gusein-zade, N. G.

The relation between the propagation conditions of a surface electromagnetic wave along a finiteradius plasma cylinder and the linear operating mode of a plasma antenna is investigated. The solution to the dispersion relation for a surface wave propagating along a finite-radius plasma cylinder is analyzed for weakly and strongly collisional plasmas. Computer simulations of an asymmetrical plasma dipole antenna are performed using the KARAT code, wherein the dielectric properties of plasma are described in terms of the Drude model. The plasma parameters corresponding to the linear operating mode of a plasma antenna are determined. It is demonstrated that the characteristicsmore » of the plasma antenna in this mode are close to those of an analogous metal antenna.« less

Au-Ag-Cu nano-alloys: tailoring of permittivity

NASA Astrophysics Data System (ADS)

Hashimoto, Yoshikazu; Seniutinas, Gediminas; Balčytis, Armandas; Juodkazis, Saulius; Nishijima, Yoshiaki

2016-04-01

Precious metal alloys enables new possibilities to tailor materials for specific optical functions. Here we present a systematic study of the effects of a nanoscale alloying on the permittivity of Au-Ag-Cu metals at 38 different atomic mixing ratios. The permittivity was measured and analyzed numerically by applying the Drude model. X-ray diffraction (XRD) revealed the face centered cubic lattice of the alloys. Both, optical spectra and XRD results point towards an equivalent composition-dependent electron scattering behavior. Correlation between the fundamental structural parameters of alloys and the resulting optical properties is elucidated. Plasmonic properties of the Au-Ag-Cu alloy nanoparticles were investigated by numerical simulations. Guidelines for designing plasmonic response of nano- structures and their patterns are presented from the material science perspective.

Analyzing optical properties of thin vanadium oxide films through semiconductor-to-metal phase transition using spectroscopic ellipsometry

NASA Astrophysics Data System (ADS)

Sun, Jianing; Pribil, Greg K.

2017-11-01

We investigated the optical behaviors of vanadium dioxide (VO2) films through the semiconductor-to-metal (STM) phase transition using spectroscopic ellipsometry. Correlations between film thickness and refractive index were observed resulting from the absorbing nature of these films. Simultaneously analyzing data at multiple temperatures using Kramers-Kronig consistent oscillator models help identify film thickness. Nontrivial variations in resulting optical constants were observed through STM transition. As temperature increases, a clear increase is observed in near infrared absorption due to Drude losses that accompany the transition from semiconducting to metallic phases. Thin films grown on silicon and sapphire substrate present different optical properties and thermal hysteresis due to lattice stress and compositional differences.

Numerical simulation of terahertz generation and detection based on ultrafast photoconductive antennas

NASA Astrophysics Data System (ADS)

Chen, Long-chao; Fan, Wen-hui

2011-08-01

The numerical simulation of terahertz generation and detection in the interaction between femtosecond laser pulse and photoconductive material has been reported in this paper. The simulation model based on the Drude-Lorentz theory is used, and takes into account the phenomena that photo-generated electrons and holes are separated by the external bias field, which is screened by the space-charge field simultaneously. According to the numerical calculation, the terahertz time-domain waveforms and their Fourier-transformed spectra are presented under different conditions. The simulation results indicate that terahertz generation and detection properties of photoconductive antennas are largely influenced by three major factors, including photo-carriers' lifetime, laser pulse width and pump laser power. Finally, a simple model has been applied to simulate the detected terahertz pulses by photoconductive antennas with various photo-carriers' lifetimes, and the results show that the detected terahertz spectra are very different from the spectra radiated from the emitter.

Infrared reflectance spectroscopy of MgAl2O4 nanoparticles substituted by K+ ions

NASA Astrophysics Data System (ADS)

Ahmad, Javed; Qadeer Awan, M.; Yasmin, Roomana; Sabir, Maria; Anwar, Shafiq; Ehsan Mazhar, M.; Hamad Bukhari, Syed

2018-03-01

The infrared reflectivity spectra for potassium-doped polycrystalline magnesium aluminates Mg1-xKxAl2O4 (x=0, 0.25, 0.50, 0.75, 1) are measured in the frequency range between 10-15, 500 cm-1 using FTIR spectrometer at room-temperature. Four optical phonon modes are observed in measured spectra, which are fitted by Lorentz oscillator model for semiconducting behavior and Lorentz-Drude model for metallic behavior. Moreover, optical parameters are also determined for these modes which may attribute to spinel structure for samples Mg1-xKxAl2O4, their reflectivity spectra shows a typical semiconducting nature. To study ionicity and effect of polarization, Born and Szigeti effective charges are calculated from longitudinal optical and transverse optical (LO-TO) splitting of modes for all samples. Optical bandgap has been estimated through optical conductivity (σ(ω)) and found to be x dependent.

Full extraction methods to retrieve effective refractive index and parameters of a bianisotropic metamaterial based on material dispersion models

NASA Astrophysics Data System (ADS)

Hsieh, Feng-Ju; Wang, Wei-Chih

2012-09-01

This paper discusses two improved methods in retrieving effective refractive indices, impedances, and material properties, such as permittivity (ɛ) and permeability (μ), of metamaterials. The first method modified from Kong's retrieval method allows effective constitutive parameters over all frequencies including the anti-resonant band, where imaginary parts of ɛ or μ are negative, to be solved. The second method is based on genetic algorithms and optimization of properly defined goal functions to retrieve parameters of the Drude and Lorentz dispersion models. Equations of effective refractive index and impedance at any reference planes are derived. Split ring resonator-rod based metamaterials operating in terahertz frequencies are designed and investigated with proposed methods. Retrieved material properties and parameters are used to regenerate S-parameters and compared with simulation results generated by cst microwave studio software.

Fresnel coefficients and Fabry-Perot formula for spatially dispersive metallic layers

NASA Astrophysics Data System (ADS)

Pitelet, Armel; Mallet, Émilien; Centeno, Emmanuel; Moreau, Antoine

2017-07-01

The repulsion between free electrons inside a metal makes its optical response spatially dispersive, so that it is not described by Drude's model but by a hydrodynamic model. We give here fully analytic results for a metallic slab in this framework, thanks to a two-mode cavity formalism leading to a Fabry-Perot formula, and show that a simplification can be made that preserves the accuracy of the results while allowing much simpler analytic expressions. For metallic layers thicker than 2.7 nm modified Fresnel coefficients can actually be used to accurately predict the response of any multilayer with spatially dispersive metals (for reflection, transmission, or the guided modes). Finally, this explains why adding a small dielectric layer [Y. Luo et al., Phys. Rev. Lett. 111, 093901 (2013), 10.1103/PhysRevLett.111.093901] allows one to reproduce the effects of nonlocality in many cases, and especially for multilayers.

Method of moving frames to solve time-dependent Maxwell's equations on anisotropic curved surfaces: Applications to invisible cloak and ELF propagation

NASA Astrophysics Data System (ADS)

Chun, Sehun

2017-07-01

Applying the method of moving frames to Maxwell's equations yields two important advancements for scientific computing. The first is the use of upwind flux for anisotropic materials in Maxwell's equations, especially in the context of discontinuous Galerkin (DG) methods. Upwind flux has been available only to isotropic material, because of the difficulty of satisfying the Rankine-Hugoniot conditions in anisotropic media. The second is to solve numerically Maxwell's equations on curved surfaces without the metric tensor and composite meshes. For numerical validation, spectral convergences are displayed for both two-dimensional anisotropic media and isotropic spheres. In the first application, invisible two-dimensional metamaterial cloaks are simulated with a relatively coarse mesh by both the lossless Drude model and the piecewisely-parametered layered model. In the second application, extremely low frequency propagation on various surfaces such as spheres, irregular surfaces, and non-convex surfaces is demonstrated.

Thermalization threshold in models of 1D fermions

NASA Astrophysics Data System (ADS)

Mukerjee, Subroto; Modak, Ranjan; Ramswamy, Sriram

2013-03-01

The question of how isolated quantum systems thermalize is an interesting and open one. In this study we equate thermalization with non-integrability to try to answer this question. In particular, we study the effect of system size on the integrability of 1D systems of interacting fermions on a lattice. We find that for a finite-sized system, a non-zero value of an integrability breaking parameter is required to make an integrable system appear non-integrable. Using exact diagonalization and diagnostics such as energy level statistics and the Drude weight, we find that the threshold value of the integrability breaking parameter scales to zero as a power law with system size. We find the exponent to be the same for different models with its value depending on the random matrix ensemble describing the non-integrable system. We also study a simple analytical model of a non-integrable system with an integrable limit to better understand how a power law emerges.

Drude Conductivity of Dirac Fermions in Graphene

DTIC Science & Technology

2010-01-01

interband transitions, as required by the sum rule. Our surprising observation indicates that many-body effects and Dirac fermion-impurity interactions...reduction of free electron oscillator strength is corroborated by corresponding changes in graphene interband transitions, as required by the sum...dimensions. Researchers have demonstrated in graphene exotic Dirac fermion phenomena ranging from anomalous quantum Hall effects 1,2 to Klein tunneling 3 in

Low-temperature thermal transport and thermopower of monolayer transition metal dichalcogenide semiconductors

NASA Astrophysics Data System (ADS)

Sengupta, Parijat; Tan, Yaohua; Klimeck, Gerhard; Shi, Junxia

2017-10-01

We study the low temperature thermal conductivity of single-layer transition metal dichalcogenides (TMDCs). In the low temperature regime where heat is carried primarily through transport of electrons, thermal conductivity is linked to electrical conductivity through the Wiedemann-Franz law (WFL). Using a k.p Hamiltonian that describes the K and K{\\prime} valley edges, we compute the zero-frequency electric (Drude) conductivity using the Kubo formula to obtain a numerical estimate for the thermal conductivity. The impurity scattering determined transit time of electrons which enters the Drude expression is evaluated within the self-consistent Born approximation. The analytic expressions derived show that low temperature thermal conductivity (1) is determined by the band gap at the valley edges in monolayer TMDCs and (2) in presence of disorder which can give rise to the variable range hopping regime, there is a distinct reduction. Additionally, we compute the Mott thermopower and demonstrate that under a high frequency light beam, a valley-resolved thermopower can be obtained. A closing summary reviews the implications of results followed by a brief discussion on applicability of the WFL and its breakdown in context of the presented calculations.

Optical conductivity of three and two dimensional topological nodal-line semimetals

NASA Astrophysics Data System (ADS)

Barati, Shahin; Abedinpour, Saeed H.

2017-10-01

The peculiar shape of the Fermi surface of topological nodal-line semimetals at low carrier concentrations results in their unusual optical and transport properties. We analytically investigate the linear optical responses of three- and two-dimensional nodal-line semimetals using the Kubo formula. The optical conductivity of a three-dimensional nodal-line semimetal is anisotropic. Along the axial direction (i.e., the direction perpendicular to the nodal-ring plane), the Drude weight has a linear dependence on the chemical potential at both low and high carrier dopings. For the radial direction (i.e., the direction parallel to the nodal-ring plane), this dependence changes from linear into quadratic in the transition from low into high carrier concentration. The interband contribution into optical conductivity is also anisotropic. In particular, at large frequencies, it saturates to a constant value for the axial direction and linearly increases with frequency along the radial direction. In two-dimensional nodal-line semimetals, no interband optical transition could be induced and the only contribution to the optical conductivity arises from the intraband excitations. The corresponding Drude weight is independent of the carrier density at low carrier concentrations and linearly increases with chemical potential at high carrier doping.

Probing excitons in transition metal dichalcogenides by Drude-like exciton intraband absorption.

PubMed

Zhao, Siqi; He, Dawei; He, Jiaqi; Zhang, Xinwu; Yi, Lixin; Wang, Yongsheng; Zhao, Hui

2018-05-24

Understanding excitonic dynamics in two-dimensional semiconducting transition metal dichalcogenides is important for developing their optoelectronic applications. Recently, transient absorption techniques based on resonant excitonic absorption have been used to study various aspects of excitonic dynamics in these materials. The transient absorption in such measurements originates from phase-space state filling, bandgap renormalization, or screening effects. Here we report a new method to probe excitonic dynamics based on exciton intraband absorption. In this Drude-like process, probe photons are absorbed by excitons in their intraband excitation to higher energy states, causing a transient absorption signal. Although the magnitude of the transient absorption is lower than that of the resonant techniques, the new method is less restrictive on the selection of probe wavelength, has a larger linear range, and can provide complementary information on photocarrier dynamics. Using the WS2 monolayer and bulk samples as examples, we show that the new method can probe exciton-exciton annihilation at high densities and reveal exciton formation processes. We also found that the exciton intraband absorption cross section of the WS2 monolayer is on the order of 10-18 cm2.

Pressure dependence of the optical properties of the charge-density-wave compound LaTe2

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

Lavagnini, M.; Sacchetti, A.; Degiorgi, L.

2009-12-14

We report the pressure dependence of the optical response of LaTe{sub 2}, which is deep in the charge-density-wave (CDW) ground state even at 300 K. The reflectivity spectrum is collected in the mid-infrared spectral range at room temperature and at pressures between 0 and 7 GPa. We extract the energy scale due to the single particle excitation across the CDW gap and the Drude weight. We establish that the gap decreases upon compressing the lattice, while the Drude weight increases. This signals a reduction in the quality of nesting upon applying pressure, therefore inducing a lesser impact of the CDWmore » condensate on the electronic properties of LaTe{sub 2}. The consequent suppression of the CDW gap leads to a release of additional charge carriers, manifested by the shift of weight from the gap feature into the metallic component of the optical response. On the contrary, the power-law behavior, seen in the optical conductivity at energies above the gap excitation and indicating a weakly interacting limit within the Tomonaga-Luttinger liquid scenario, seems to be only moderately dependent on pressure.« less

Dynamical electrical conductivity of graphene

NASA Astrophysics Data System (ADS)

Rani, Luxmi; Singh, Navinder

2017-06-01

For graphene (a Dirac material) it has been theoretically predicted and experimentally observed that DC resistivity is proportional to T 4 when the temperature is much less than Bloch-Grüneisen temperature ({{ \\Theta }\\text{BG}} ) and T-linear in the opposite case (T\\gg {{ \\Theta }\\text{BG}} ). Going beyond this case, we investigate the dynamical electrical conductivity in graphene using the powerful method of the memory function formalism. In the zero frequency regime, we obtain the above mentioned behavior which was previously obtained using the Bloch-Boltzmann kinetic equation. In the finite frequency regime, we obtain several new results: (1) the generalized Drude scattering rate, in the zero temperature limit, shows {ω4} behavior at low frequencies (ω \\ll {{k}\\text{B}}{{ \\Theta }\\text{BG}}/\\hbar ) and saturates at higher frequencies. We also observed the Holstein mechanism, however, with different power laws from that in the case of metals; (2) at higher frequencies, ω \\gg {{k}\\text{B}}{{ \\Theta }\\text{BG}}/\\hbar , and higher temperatures T\\gg {{ \\Theta }\\text{BG}} , we observed that the generalized Drude scattering rate is linear in temperature. In addition, several other results are also obtained. With the experimental advancement of this field, these results should be experimentally tested.

Macroscopic kinematics of the Hall electric field under influence of carrier magnetic moments

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

Sakai, Masamichi, E-mail: sakai@fms.saitama-u.ac.jp

2016-06-15

The relativistic effect on electromagnetic forces yields two types of forces which depend on the velocity of the relevant particles: (i) the usual Lorentz force exerted on a moving charged particle and (ii) the apparent Lorentz force exerted on a moving magnetic moment. In sharp contrast with type (i), the type (ii) force originates due to the transverse field induced by the Hall effect (HE). This study incorporates both forces into a Drude-type equation with a fully spin-polarized condition to investigate the effects of self-consistency of the source and the resultant fields on the HE. We also examine the self-consistencymore » of the carrier kinematics and electromagnetic dynamics by simultaneously considering the Drude type equation and Maxwell equations at low frequencies. Thus, our approach can predict both the dc and ac characteristics of the HE, demonstrating that the dc current condition solely yields the ordinary HE, while the ac current condition yields generation of both fundamental and second harmonic modes of the HE field. When the magnetostatic field is absent, the simultaneous presence of dc and ac longitudinal currents generates the ac HE that has both fundamental frequency and second harmonic.« less

Au-Ag-Cu nano-alloys: tailoring of permittivity

PubMed Central

Hashimoto, Yoshikazu; Seniutinas, Gediminas; Balčytis, Armandas; Juodkazis, Saulius; Nishijima, Yoshiaki

2016-01-01

Precious metal alloys enables new possibilities to tailor materials for specific optical functions. Here we present a systematic study of the effects of a nanoscale alloying on the permittivity of Au-Ag-Cu metals at 38 different atomic mixing ratios. The permittivity was measured and analyzed numerically by applying the Drude model. X-ray diffraction (XRD) revealed the face centered cubic lattice of the alloys. Both, optical spectra and XRD results point towards an equivalent composition-dependent electron scattering behavior. Correlation between the fundamental structural parameters of alloys and the resulting optical properties is elucidated. Plasmonic properties of the Au-Ag-Cu alloy nanoparticles were investigated by numerical simulations. Guidelines for designing plasmonic response of nano- structures and their patterns are presented from the material science perspective. PMID:27118459

Tunable electron heating induced giant magnetoresistance in the high mobility GaAs/AlGaAs 2D electron system

DOE PAGES

Wang, Zhuo; Samaraweera, R. L.; Reichl, C.; ...

2016-12-07

Electron-heating induced by a tunable, supplementary dc-current (I dc) helps to vary the observed magnetoresistance in the high mobility GaAs/AlGaAs 2D electron system. The magnetoresistance at B = 0.3 T is shown to progressively change from positive to negative with increasing Idc, yielding negative giant-magnetoresistance at the lowest temperature and highest I dc. A two-term Drude model successfully fits the data at all Idc and T. The results indicate that carrier heating modifies a conductivity correction σ 1, which undergoes sign reversal from positive to negative with increasing I dc, and this is responsible for the observed crossover from positive-more » to negative- magnetoresistance, respectively, at the highest B.« less

Optical properties of highly n-doped germanium obtained by in situ doping and laser annealing

NASA Astrophysics Data System (ADS)

Frigerio, J.; Ballabio, A.; Gallacher, K.; Giliberti, V.; Baldassarre, L.; Millar, R.; Milazzo, R.; Maiolo, L.; Minotti, A.; Bottegoni, F.; Biagioni, P.; Paul, D.; Ortolani, M.; Pecora, A.; Napolitani, E.; Isella, G.

2017-11-01

High n-type doping in germanium is essential for many electronic and optoelectronic applications especially for high performance Ohmic contacts, lasing and mid-infrared plasmonics. We report on the combination of in situ doping and excimer laser annealing to improve the activation of phosphorous in germanium. An activated n-doping concentration of 8.8  ×  1019 cm-3 has been achieved starting from an incorporated phosphorous concentration of 1.1  ×  1020 cm-3. Infrared reflectivity data fitted with a multi-layer Drude model indicate good uniformity over a 350 nm thick layer. Photoluminescence demonstrates clear bandgap narrowing and an increased ratio of direct to indirect bandgap emission confirming the high doping densities achieved.

Band Transport and Trapping in Didodecyl[1]benzothieno[3,2-b][1]benzothiophene Probed by Terahertz Spectroscopy.

PubMed

Arend, Thomas R; Wimmer, Andreas; Schweicher, Guillaume; Chattopadhyay, Basab; Geerts, Yves H; Kersting, Roland

2017-11-02

Terahertz electromodulation spectroscopy provides insight into the material-inherent transport properties of charge carriers in organic semiconductors. Experiments on didodecyl[1]benzothieno[3,2-b][1]benzothiophene (C 12 -BTBT-C 12 ) devices yield for holes an intraband mobility of 9 cm 2 V -1 s -1 . The short duration of the THz pulses advances the understanding of the hole transport on the molecular scale. The efficient screening of Coulomb potentials leads to a collective response of the hole gas to external fields, which can be well described by the Drude model. Bias stress of the devices generates deep traps that capture mobile holes. Although the resulting polarization across the device hinders the injection of mobile holes, the hole mobilities are not affected.

Surface plasmon resonances of arbitrarily shaped nanometallic structures in the small-screening-length limit

PubMed Central

Giannini, Vincenzo; Maier, Stefan A.; Craster, Richard V.

2016-01-01

According to the hydrodynamic Drude model, surface plasmon resonances of metallic nanostructures blueshift owing to the non-local response of the metal’s electron gas. The screening length characterizing the non-local effect is often small relative to the overall dimensions of the metallic structure, which enables us to derive a coarse-grained non-local description using matched asymptotic expansions; a perturbation theory for the blueshifts of arbitrary-shaped nanometallic structures is then developed. The effect of non-locality is not always a perturbation and we present a detailed analysis of the ‘bonding’ modes of a dimer of nearly touching nanowires where the leading-order eigenfrequencies and eigenmode distributions are shown to be a renormalization of those predicted assuming a local metal permittivity. PMID:27493575

Hemispherical emissivity of V, Nb, Ta, Mo, and W from 300 to 1000 K

NASA Technical Reports Server (NTRS)

Cheng, S. X.; Hanssen, L. M.; Riffe, D. M.; Sievers, A. J.; Cebe, P.

1987-01-01

The hemispherical emissivities of five transition elements, V, Nb, Ta, Mo, and W, have been measured from 300 to 1000 K, complementing earlier higher-temperature results. These low-temperature data, which are similar, are fitted to a Drude model in which the room-temperature parameters have been obtained from optical measurements and the temperature dependence of the dc resistivity is used as input to calculate the temperature dependence of the emissivity. A frequency-dependent free-carrier relaxation rate is found to have a similar magnitude for all these elements. For temperatures larger than 1200 K the calculated emissivity is always greater than the measured value, indicating that the high-temperature interband features of transition elements are much weaker than those determined from room-temperature measurements.

Characterization of conductive Al-doped ZnO thin films for plasmonic applications

NASA Astrophysics Data System (ADS)

Masouleh, F. F.; Sinno, I.; Buckley, R. G.; Gouws, G.; Moore, C. P.

2018-02-01

Highly conductive and transparent Al-doped zinc oxide films were produced by RF magnetron sputtering for plasmonic applications in the infrared region of the spectrum. These films were characterized using Fourier transform infrared spectroscopy, the Hall effect, Rutherford backscattering spectroscopy and spectral data analysis. Analysis of the results shows a carrier concentration of up to 2.6 × 1020 cm-3, as well as transmission over 80% near the plasma frequency where plasmonic properties are expected. The plasma frequency was calculated from the spectroscopy measurements and subsequent data analysis, and was in agreement with the results from the Hall effect measurements and the free electron gas (Drude) model. Based on these results, the Al-doped zinc oxide thin films are well-suited for plasmonic applications in the infrared region.

Absorption Spectra of Gold Nanoparticle Suspensions

NASA Astrophysics Data System (ADS)

Anan'eva, M. V.; Nurmukhametov, D. R.; Zverev, A. S.; Nelyubina, N. V.; Zvekov, A. A.; Russakov, D. M.; Kalenskii, A. V.; Eremenko, A. N.

2018-02-01

Three gold nanoparticle suspensions are obtained, and mean radii in distributions - (6.1 ± 0.2), (11.9 ± 0.3), and (17.3 ± 0.7) nm - are determined by the transmission electron microscopy method. The optical absorption spectra of suspensions are obtained and studied. Calculation of spectral dependences of the absorption index of suspensions at values of the gold complex refractive index taken from the literature showed a significant deviation of experimental and calculated data in the region of 450-800 nm. Spectral dependences of the absorption of suspensions are simulated within the framework of the Mie-Drude theory taking into account the interband absorption in the form of an additional term in the imaginary part of the dielectric permittivity of the Gaussian type. It is shown that to quantify the spectral dependences in the region of the plasmon absorption band of nanoparticles, correction of the parameters of the interband absorption is necessary in addition to the increase of the relaxation parameter of the Drude theory. Spectral dependences of the dielectric permittivity of gold in nanodimensional state are refined from the solution of the inverse problem. The results of the present work are important for predicting the special features of operation of photonic devices and optical detonators based on gold nanoparticles.

Electrodynamics of the nodal metal state in weakly doped high- Tc cuprates

NASA Astrophysics Data System (ADS)

Lee, Y. S.; Segawa, Kouji; Li, Z. Q.; Padilla, W. J.; Dumm, M.; Dordevic, S. V.; Homes, C. C.; Ando, Yoichi; Basov, D. N.

2005-08-01

We report on the detailed analysis of the infrared (IR) conductivity of two prototypical high- Tc systems YBa2Cu3Oy and La2-xSrxCuO4 throughout the complex phase diagram of these compounds. Our focus in this work is to thoroughly document the electromagnetic response of the nodal metal state which is initiated with only a few holes doped in parent antiferromagnetic systems and extends up to the pseudogap boundary in the phase diagram. The key signature of the nodal metal is the two-component conductivity: the Drude mode at low energies followed by a resonance in mid-IR. The Drude component can be attributed to the response of coherent quasiparticles residing on the Fermi arcs detected in photoemission experiments. The microscopic origin of the mid-IR band is yet to be understood. A combination of transport and IR data uncovers fingerprints of the Fermi liquid behavior in the response of the nodal metal. The comprehensive nature of the data sets presented in this work allows us to critically re-evaluate common approaches to the interpretation of the optical data. Specifically we re-examine the role of magnetic excitations in generating electronic self-energy effects through the analysis of the IR data in a high magnetic field.

Role of nanoparticles generation in the formation of femtosecond laser-induced periodic surface structures on silicon.

PubMed

Xue, Hongyan; Deng, Guoliang; Feng, Guoying; Chen, Lin; Li, Jiaqi; Yang, Chao; Zhou, Shouhuan

2017-09-01

An initial roughness is assumed in the most accepted Sipe-Drude model to analyze laser-induced periodic surface structures (LIPSS). However, the direct experimental observation for the crucial parameters is still lacking. The generation of nanoparticles and low-spatial frequency LIPSS (LSFL) (LIPSS with a periodicity close to laser wavelength) on a silicon surface upon a single pulse and subsequent pulses irradiation, respectively, is observed experimentally. Finite-difference time-domain (FDTD) simulation indicates that the nanoparticles generated with the first pulse enhance the local electric field greatly. Based on the experimental extrapolated parameters, FDTD-η maps have been calculated. The results show that the inhomogeneous energy deposition, which leads to the formation of LSFL, is mainly from the modulation of the nanoparticles with a radius of around 100 nm.

Parametrization of optical properties of indium-tin-oxide thin films by spectroscopic ellipsometry: Substrate interfacial reactivity

NASA Astrophysics Data System (ADS)

Losurdo, M.; Giangregorio, M.; Capezzuto, P.; Bruno, G.; de Rosa, R.; Roca, F.; Summonte, C.; Plá, J.; Rizzoli, R.

2002-01-01

Indium-tin-oxide (ITO) films deposited by sputtering and e-gun evaporation on both transparent (Corning glass) and opaque (c-Si, c-Si/SiO2) substrates and in c-Si/a-Si:H/ITO heterostructures have been analyzed by spectroscopic ellipsometry (SE) in the range 1.5-5.0 eV. Taking the SE advantage of being applicable to absorbent substrate, ellipsometry is used to determine the spectra of the refractive index and extinction coefficient of the ITO films. The effect of the substrate surface on the ITO optical properties is focused and discussed. To this aim, a parametrized equation combining the Drude model, which considers the free-carrier response at the infrared end, and a double Lorentzian oscillator, which takes into account the interband transition contribution at the UV end, is used to model the ITO optical properties in the useful UV-visible range, whatever the substrate and deposition technique. Ellipsometric analysis is corroborated by sheet resistance measurements.

Implementation of the FDTD method in cylindrical coordinates for dispersive materials: Modal study of C-shaped nano-waveguides

NASA Astrophysics Data System (ADS)

kebci, Zahia; Belkhir, Abderrahmane; Mezeghrane, Abdelaziz; Lamrous, Omar; Baida, Fadi Issam

2018-03-01

The objective of this work is to develop a code based on the finite difference time domain method in cylindrical coordinates (CC-FDTD) that integrates the Drude Critical Points model (DCP) and to apply it in the study of a metallic C-shaped waveguide (CSWG). The integrated dispersion model allows an accurate description of noble metals in the optical range and working in cylindrical coordinates is necessary to bypass the staircase effect induced by a Cartesian mesh especially in the case of curved geometrical forms. The CC-FDTD code developed as a part of this work is more general than the Body-Of-Revolution-FDTD algorithm that can only handle structures exhibiting a complete cylindrical symmetry. A N-order CC-FDTD code is then derived and used to perform a parametric study of an infinitly-long CSWG for nano-optic applications. Propagation losses and dispersion diagrams are given for different geometrical parameters.

THz conductivities of indium-tin-oxide nanowhiskers as a graded-refractive-index structure.

PubMed

Yang, Chan-Shan; Chang, Chia-Hua; Lin, Mao-Hsiang; Yu, Peichen; Wada, Osamu; Pan, Ci-Ling

2012-07-02

Indium-tin-oxide (ITO) nanowhiskers with attractive electrical and anti-reflection properties were prepared by the glancing-angle electron-beam evaporation technique. Structural and crystalline properties of such nanostructures were examined by scanning transmission electron microscopy and X-ray diffraction. Their frequency-dependent complex conductivities, refractive indices and absorption coefficients have been characterized with terahertz time-domain spectroscopy (THz-TDS), in which the nanowhiskers were considered as a graded-refractive-index (GRIN) structure instead of the usual thin film model. The electrical properties of ITO GRIN structures are analyzed and fitted well with Drude-Smith model in the 0.2~2.0 THz band. Our results indicate that the ITO nanowhiskers and its bottom layer atop the substrate exhibit longer carrier scattering times than ITO thin films. This signifies that ITO nanowhiskers have an excellent crystallinity with large grain size, consistent with X-ray data. Besides, we show a strong backscattering effect and fully carrier localization in the ITO nanowhiskers.

Effect of Ta concentration on the refractive index of TiO{sub 2}:Ta studied by spectroscopic ellipsometry

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

Nurfani, Eka, E-mail: ekanurfani@gmail.com; Kurniawan, Robi; Muhammady, Shibghatullah

2016-04-19

We have investigated optical properties of Ta-doped TiO{sub 2} thin film on LaAlO{sub 3} (LAO) substrate using Spectroscopic Ellipsometry (SE) at room temperature. Amplitude ratio Ψ and phase difference L1 between p- and s- polarized light waves are obtained by multiple incident angles measurement (60°, 70°, and 80°) at energy range of 0.5 – 6.5 eV. In order to obtain optical properties for every Ta concentrations (0.01, 0.4, and 5 at. %), multilayer modelling was performed simultaneously by using Drude-Lorentz model. Refractive index and optical dispersion parameters were determined by Wemple-DiDomenico relation. In general, refractive index at zero photon energymore » n(0) increases by increasing Ta concentration. Furthermore, optical band gap shows a significant increasing due to presence of Ta dopant. In addition, other optical constants are discussed as well.« less

Dielectric constant extraction of graphene nanostructured on SiC substrates from spectroscopy ellipsometry measurement using Gauss–Newton inversion method

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

Maulina, Hervin; Santoso, Iman, E-mail: iman.santoso@ugm.ac.id; Subama, Emmistasega

2016-04-19

The extraction of the dielectric constant of nanostructured graphene on SiC substrates from spectroscopy ellipsometry measurement using the Gauss-Newton inversion (GNI) method has been done. This study aims to calculate the dielectric constant and refractive index of graphene by extracting the value of ψ and Δ from the spectroscopy ellipsometry measurement using GNI method and comparing them with previous result which was extracted using Drude-Lorentz (DL) model. The results show that GNI method can be used to calculate the dielectric constant and refractive index of nanostructured graphene on SiC substratesmore faster as compared to DL model. Moreover, the imaginary partmore » of the dielectric constant values and coefficient of extinction drastically increases at 4.5 eV similar to that of extracted using known DL fitting. The increase is known due to the process of interband transition and the interaction between the electrons and electron-hole at M-points in the Brillouin zone of graphene.« less

Warm Dense Matter Demonstrating Non-Drude Conductivity from Observations of Nonlinear Plasmon Damping

NASA Astrophysics Data System (ADS)

Witte, Bastian B. L.

2017-10-01

The thermal and electrical conductivity, equation of state and the spectral opacity in warm dense matter (WDM) are essential properties for modeling, e.g., fusion experiments or the magnetic field generation in planets. In the last decade it has been shown that x-ray Thomson scattering (XRTS) is an effective tool to determine plasma parameters like temperature and density in the WDM regime. Recently, the electrical conductivity was extracted from XRTS experiments for the first time. The spectrally resolved scattering data of aluminum, isochorically heated by the Linac Coherent Light Source (LCLS), show strong dependence on electron correlations. Therefore, the damping of plasmons, the collective electron oscillations, has to be treated beyond perturbation theory. We present results for the dynamic transport properties in warm dense aluminum using density-functional-theory molecular dynamics (DFT-MD) simulations. The choice of the exchange-correlation (XC) functional, describing the interactions in the electronic subsystem, has significant impact on the ionization energy of bound electrons and the dynamic dielectric function. Our newly developed method for the calculation of XRTS signals including plasmon and bound-free transitions is based on transition matrix elements together with ionic contributions using uniquely DFT-MD simulations. The results show excellent agreement with the LCLS data if hybrid functionals are applied. The experimental finding of nonlinear plasmon damping is caused by the non-Drude conductivity in warm dense aluminum. Here, we show further validation by comparing with x-ray absorption data. These findings enable new insights into the impact of XC functionals on calculated properties of WDM and allow detailed predictions for future experiments at the unprecedented densities on the NIF. This work was performed in collaboration with P. Sperling, S.H. Glenzer, R. Redmer and was supported by the DFG via the Collaborative Research Center SFB 652 and the DOE Office of Science, Fusion Energy Science under Grant No. FWP 100182.

Relativistic effects in the energy loss of a fast charged particle moving parallel to a two-dimensional electron gas

NASA Astrophysics Data System (ADS)

Mišković, Zoran L.; Akbari, Kamran; Segui, Silvina; Gervasoni, Juana L.; Arista, Néstor R.

2018-05-01

We present a fully relativistic formulation for the energy loss rate of a charged particle moving parallel to a sheet containing two-dimensional electron gas, allowing that its in-plane polarization may be described by different longitudinal and transverse conductivities. We apply our formulation to the case of a doped graphene layer in the terahertz range of frequencies, where excitation of the Dirac plasmon polariton (DPP) in graphene plays a major role. By using the Drude model with zero damping we evaluate the energy loss rate due to excitation of the DPP, and show that the retardation effects are important when the incident particle speed and its distance from graphene both increase. Interestingly, the retarded energy loss rate obtained in this manner may be both larger and smaller than its non-retarded counterpart for different combinations of the particle speed and distance.

Transport conductivity of graphene at RF and microwave frequencies

NASA Astrophysics Data System (ADS)

Awan, S. A.; Lombardo, A.; Colli, A.; Privitera, G.; Kulmala, T. S.; Kivioja, J. M.; Koshino, M.; Ferrari, A. C.

2016-03-01

We measure graphene coplanar waveguides from direct current (DC) to a frequency f = 13.5 GHz and show that the apparent resistance (in the presence of parasitic impedances) has an {ω }2 dependence (where ω =2π f), but the intrinsic conductivity (without the influence of parasitic impedances) is frequency-independent. Consequently, in our devices the real part of the complex alternating current (AC) conductivity is the same as the DC value and the imaginary part is ˜0. The graphene channel is modeled as a parallel resistive-capacitive network with a frequency dependence identical to that of the Drude conductivity with momentum relaxation time ˜2.1 ps, highlighting the influence of AC electron transport on the electromagnetic properties of graphene. This can lead to optimized design of high-speed analog field-effect transistors, mixers, frequency doublers, low-noise amplifiers and radiation detectors.

Design of Miniaturized Double-Negative Material for Specific Absorption Rate Reduction in Human Head

PubMed Central

Faruque, Mohammad Rashed Iqbal; Islam, Mohammad Tariqul

2014-01-01

In this study, a double-negative triangular metamaterial (TMM) structure, which exhibits a resounding electric response at microwave frequency, was developed by etching two concentric triangular rings of conducting materials. A finite-difference time-domain method in conjunction with the lossy-Drude model was used in this study. Simulations were performed using the CST Microwave Studio. The specific absorption rate (SAR) reduction technique is discussed, and the effects of the position of attachment, the distance, and the size of the metamaterials on the SAR reduction are explored. The performance of the double-negative TMMs in cellular phones was also measured in the cheek and the tilted positions using the COMOSAR system. The TMMs achieved a 52.28% reduction for the 10 g SAR. These results provide a guideline to determine the triangular design of metamaterials with the maximum SAR reducing effect for a mobile phone. PMID:25350398

Design of miniaturized double-negative material for specific absorption rate reduction in human head.

PubMed

Faruque, Mohammad Rashed Iqbal; Islam, Mohammad Tariqul

2014-01-01

In this study, a double-negative triangular metamaterial (TMM) structure, which exhibits a resounding electric response at microwave frequency, was developed by etching two concentric triangular rings of conducting materials. A finite-difference time-domain method in conjunction with the lossy-Drude model was used in this study. Simulations were performed using the CST Microwave Studio. The specific absorption rate (SAR) reduction technique is discussed, and the effects of the position of attachment, the distance, and the size of the metamaterials on the SAR reduction are explored. The performance of the double-negative TMMs in cellular phones was also measured in the cheek and the tilted positions using the COMOSAR system. The TMMs achieved a 52.28% reduction for the 10 g SAR. These results provide a guideline to determine the triangular design of metamaterials with the maximum SAR reducing effect for a mobile phone.

On the definition of dielectric permittivity for media with temporal dispersion in the presence of free charge carriers

NASA Astrophysics Data System (ADS)

Bordag, M.; Geyer, B.; Klimchitskaya, G. L.; Mostepanenko, V. M.

2010-01-01

We show that in the presence of free charge carriers the definition of the frequency-dependent dielectric permittivity requires additional regularization. As an example, the dielectric permittivity of the Drude model is considered and its time-dependent counterpart is derived and analyzed. The respective electric displacement cannot be represented in terms of the standard Fourier integral. The regularization procedure allowing the circumvention of these difficulties is suggested. For the purpose of comparison it is shown that the frequency-dependent dielectric permittivity of insulators satisfies all rigorous mathematical criteria. This permits us to conclude that in the presence of free charge carriers the concept of dielectric permittivity is not as well defined as for insulators and we make a link to widely discussed puzzles in the theory of thermal Casimir force which might be caused by the use of this kind of permittivities.

Extension of photonic band gap in one-dimensional ternary metal-dielectric photonic crystal

NASA Astrophysics Data System (ADS)

Pandey, G. N.; Thapa, Khem B.

2018-05-01

In this paper, the photonic band gap structure in the visible and near infrared for a ternary metal dielectric photonic crystal has been theoretically investigated. At the normal incidence, the high reflectance range can be significantly enlarged at a thicker metal film. The transmission of the structure containing Cu has large compared to the other metals like Al and Ag metals. The transmission properties of the metal are dependent upon the value of the plasma frequency. In this paper we consider the effect of the variation of the thickness of the metal on the reflection bands of ternary metallic-dielectric photonic crystal (MDPC). Finally we find that the enlargement of band gap in MDPC is due to the addition of increase of the thickness of metallic film at normal incidence. All the theoretical calculations are made based on the transfer matrix method together with the Drude model of metal.

Intragrain charge transport in kesterite thin films—Limits arising from carrier localization

DOE PAGES

Hempel, Hannes; Redinger, Alex; Repins, Ingrid; ...

2016-11-03

Intragrain charge carrier mobilities measured by time-resolved terahertz spectroscopy in state of the art Cu 2ZnSn(S,Se) 4 kesterite thin films are found to increase from 32 to 140 cm 2V -1s -1 with increasing Se content. The mobilities are limited by carrier localization on the nanometer-scale, which takes place within the first 2 ps after carrier excitation. The localization strength obtained from the Drude-Smith model is found to be independent of the excited photocarrier density. This is in accordance with bandgap fluctuations as a cause of the localized transport. Lastly, charge carrier localization is a general issue in the probedmore » kesterite thin films, which were deposited by coevaporation, colloidal inks, and sputtering followed by annealing with varying Se/S contents and yield 4.9%-10.0% efficiency in the completed device.« less

Generation of laser-induced periodic surface structures on transparent material-fused silica

NASA Astrophysics Data System (ADS)

Schwarz, Simon; Rung, Stefan; Hellmann, Ralf

2016-05-01

We report on a comparison between simulated and experimental results for the generation of laser-induced periodic surface structures with low spatial frequency on dielectrics. Using the established efficacy factor theory extended by a Drude model, we determine the required carrier density for the generation of low spatial frequency LIPSS (LSFL) and forecast their periodicity and orientation. In a subsequent calculative step, we determine the fluence of ultrashort laser pulses necessary to excite this required carrier density in due consideration of the pulse number dependent ablation threshold. The later calculation is based on a rate equation including photo- and avalanche ionization and derives appropriate process parameters for a selective generation of LSFL. Exemplarily, we apply this approach to the generation of LSFL on fused silica using a 1030 nm femtosecond laser. The experimental results for the orientation and spatial periodicity of LSFL reveal excellent agreement with the simulation.

Generation of laser-induced periodic surface structures on transparent material-fused silica

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

Schwarz, Simon; Rung, Stefan; Hellmann, Ralf

2016-05-02

We report on a comparison between simulated and experimental results for the generation of laser-induced periodic surface structures with low spatial frequency on dielectrics. Using the established efficacy factor theory extended by a Drude model, we determine the required carrier density for the generation of low spatial frequency LIPSS (LSFL) and forecast their periodicity and orientation. In a subsequent calculative step, we determine the fluence of ultrashort laser pulses necessary to excite this required carrier density in due consideration of the pulse number dependent ablation threshold. The later calculation is based on a rate equation including photo- and avalanche ionizationmore » and derives appropriate process parameters for a selective generation of LSFL. Exemplarily, we apply this approach to the generation of LSFL on fused silica using a 1030 nm femtosecond laser. The experimental results for the orientation and spatial periodicity of LSFL reveal excellent agreement with the simulation.« less

Hyperbolic metamaterial lens with hydrodynamic nonlocal response.

PubMed

Yan, Wei; Mortensen, N Asger; Wubs, Martijn

2013-06-17

We investigate the effects of hydrodynamic nonlocal response in hyperbolic metamaterials (HMMs), focusing on the experimentally realizable parameter regime where unit cells are much smaller than an optical wavelength but much larger than the wavelengths of the longitudinal pressure waves of the free-electron plasma in the metal constituents. We derive the nonlocal corrections to the effective material parameters analytically, and illustrate the noticeable nonlocal effects on the dispersion curves numerically. As an application, we find that the focusing characteristics of a HMM lens in the local-response approximation and in the hydrodynamic Drude model can differ considerably. In particular, the optimal frequency for imaging in the nonlocal theory is blueshifted with respect to that in the local theory. Thus, to detect whether nonlocal response is at work in a hyperbolic metamaterial, we propose to measure the near-field distribution of a hyperbolic metamaterial lens.

Unusual terahertz spectral weight and conductivity dynamics of the insulator-metal transition in Pr0.5Nd0.5NiO3 thin films

NASA Astrophysics Data System (ADS)

Santhosh Kumar, K.; Das, Sarmistha; Eswara Phanindra, V.; Rana, D. S.

2017-12-01

The metal-insulator transition (MIT) in correlated systems is a central phenomenon that possesses potential for several emerging technologies. We investigate the kinetics of such MIT in perovskite nickelates by studying the terahertz (THz) low-energy charge dynamics in orthorhombic and tetragonal symmetries of Pr0.5Nd0.5NiO3 thin films. The THz conductivity of the orthorhombic thin film is dominated by Drude behavior in the entire temperature range, albeit a dominant anomaly at and around the MIT region. The tetragonal thin film exhibits different overall THz conductivity dynamics though, i.e. of a Drude-Smith (DS) type in the entire temperature range, the DS coefficient signifying dominant backscattering peaks in the MIT region. While the overall THz dynamics profile is different for the two films, a unique yet similar sensitivity of the I-M transition regions of both films to THz frequencies underlines the fundamental origin of the bi-critical phase around MIT of the nickelates. The peculiar behavior around the I-M transition, as evaluated in the framework of a percolative path approximation based Dyre expression, emphasizes the importance of critical metallic volume fraction (f c) for the percolation conduction, as an f c of ~0.645 obtained for the present case, along with evidence for the absence of super-heating.

Origin of in-plane anisotropic resistivity in the antiferromagnetic phase of Fe1 +xTe

NASA Astrophysics Data System (ADS)

Kaneshita, Eiji; Tohyama, Takami

2016-07-01

Motivated by a recent experimental report on in-plane anisotropic resistivity in the double-striped antiferromagnetic phase of FeTe, we theoretically calculate in-plane resistivity by applying a memory function approach to the ordered phase. We find that the resistivity is larger along an antiferromagnetically ordered direction than along a ferromagnetically ordered one, consistent with experimental observation. The anisotropic results are mainly contributed from Drude weight, whose behavior is attributed to Fermi surface topology of the ordered phase.

Maximal near-field radiative heat transfer between two plates

NASA Astrophysics Data System (ADS)

Nefzaoui, Elyes; Ezzahri, Younès; Drévillon, Jérémie; Joulain, Karl

2013-09-01

Near-field radiative transfer is a promising way to significantly and simultaneously enhance both thermo-photovoltaic (TPV) devices power densities and efficiencies. A parametric study of Drude and Lorentz models performances in maximizing near-field radiative heat transfer between two semi-infinite planes separated by nanometric distances at room temperature is presented in this paper. Optimal parameters of these models that provide optical properties maximizing the radiative heat flux are reported and compared to real materials usually considered in similar studies, silicon carbide and heavily doped silicon in this case. Results are obtained by exact and approximate (in the extreme near-field regime and the electrostatic limit hypothesis) calculations. The two methods are compared in terms of accuracy and CPU resources consumption. Their differences are explained according to a mesoscopic description of nearfield radiative heat transfer. Finally, the frequently assumed hypothesis which states a maximal radiative heat transfer when the two semi-infinite planes are of identical materials is numerically confirmed. Its subsequent practical constraints are then discussed. Presented results enlighten relevant paths to follow in order to choose or design materials maximizing nano-TPV devices performances.

355 nm and 1064 nm-pulse mixing to identify the laser-induced damage mechanisms in KDP

NASA Astrophysics Data System (ADS)

Reyné, Stéphane; Duchateau, Guillaume; Natoli, Jean-Yves; Lamaignère, Laurent

2011-02-01

Nanosecond laser-induced damage (LID) in potassium dihydrogen phosphate (KH2PO4 or KDP) remains an issue for light-frequency converters in large-aperture lasers such as NIF (National Ignition Facility, in USA) LMJ (Laser MegaJoule, in France). In the final optic assembly, converters are simultaneously illuminated by multiple wavelengths during the frequency conversion. In this configuration, the damage resistance of the KDP crystals becomes a crucial problem and has to be improved. In this study, we propose a refined investigation about the LID mechanisms involved in the case of a multiple wavelengths combination. Experiments based on an original pump-pump set-up have been carried out in the nanosecond regime on a KDP crystal. In particular, the impact of a simultaneous mixing of 355 nm and 1064 nm pulses has been experimentally studied and compared to a model based on heat transfer, the Mie theory and a Drude model. This study sheds light on the physical processes implied in the KDP laser damage. In particular, a three-photon ionization mechanism is shown to be responsible for laser damage in KDP.

Laser induced periodic surface structure formation in germanium by strong field mid IR laser solid interaction at oblique incidence.

PubMed

Austin, Drake R; Kafka, Kyle R P; Trendafilov, Simeon; Shvets, Gennady; Li, Hui; Yi, Allen Y; Szafruga, Urszula B; Wang, Zhou; Lai, Yu Hang; Blaga, Cosmin I; DiMauro, Louis F; Chowdhury, Enam A

2015-07-27

Laser induced periodic surface structures (LIPSS or ripples) were generated on single crystal germanium after irradiation with multiple 3 µm femtosecond laser pulses at a 45° angle of incidence. High and low spatial frequency LIPSS (HSFL and LSFL, respectively) were observed for both s- and p-polarized light. The measured LSFL period for p-polarized light was consistent with the currently established LIPSS origination model of coupling between surface plasmon polaritons (SPP) and the incident laser pulses. A vector model of SPP coupling is introduced to explain the formation of s-polarized LSFL away from the center of the damage spot. Additionally, a new method is proposed to determine the SPP propagation length from the decay in ripple depth. This is used along with the measured LSFL period to estimate the average electron density and Drude collision time of the laser-excited surface. Finally, full-wave electromagnetic simulations are used to corroborate these results while simultaneously offering insight into the nature of LSFL formation.

Effects of interband transitions on Faraday rotation in metallic nanoparticles.

PubMed

Wysin, G M; Chikan, Viktor; Young, Nathan; Dani, Raj Kumar

2013-08-14

The Faraday rotation in metallic nanoparticles is considered based on a quantum model for the dielectric function ϵ(ω) in the presence of a DC magnetic field B. We focus on effects in ϵ(ω) due to interband transitions (IBTs), which are important in the blue and ultraviolet for noble metals used in plasmonics. The dielectric function is found using the perturbation of the electron density matrix due to the optical field of the incident electromagnetic radiation. The calculation is applied to transitions between two bands (d and p, for example) separated by a gap, as one finds in gold at the L-point of the Fermi surface. The result of the DC magnetic field is a shift in the effective optical frequency causing IBTs by ±μBB/ħ, where opposite signs are associated with left/right circular polarizations. The Faraday rotation for a dilute solution of 17 nm diameter gold nanoparticles is measured and compared with both the IBT theory and a simpler Drude model for the bound electron response. Effects of the plasmon resonance mode on Faraday rotation in nanoparticles are also discussed.

CDW fluctuations and the pseudogap in the single-particle conductivity of quasi-1D Peierls CDW systems: II.

PubMed

Kupčić, I; Rukelj, Z; Barišić, S

2014-05-14

The current-dipole Kubo formula for the dynamical conductivity of interacting multiband electronic systems derived in Kupčić et al (2013 J. Phys.: Condens. Matter 25 145602) is illustrated on the Peierls model for quasi-one-dimensional systems with the charge-density-wave (CDW) instability. Using the microscopic representation of the Peierls model, it is shown in which way the scattering of conduction electrons by CDW fluctuations affects the dynamical conductivity at temperatures above and well below the CDW transition temperature. The generalized Drude formula for the intraband conductivity is derived in the ordered CDW state well below the transition temperature. The natural extension of this formula to the case where the intraband memory function is dependent on frequency and wave vectors is also presented. It is shown that the main adventage of such a memory-function conductivity model is that it can be easily extended to study the dynamical conductivity and the electronic Raman scattering in more complicated multiband electronic systems in a way consistent with the law of conservation of energy. The incoherent interband conductivity in the CDW pseudogap state is briefly discussed as well.

On the relationship between the classical Dicke-Jaynes-Cummings-Gaudin model and the nonlinear Schroedinger equation

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

Du, Dianlou; Geng, Xue

2013-05-15

In this paper, the relationship between the classical Dicke-Jaynes-Cummings-Gaudin (DJCG) model and the nonlinear Schroedinger (NLS) equation is studied. It is shown that the classical DJCG model is equivalent to a stationary NLS equation. Moreover, the standard NLS equation can be solved by the classical DJCG model and a suitably chosen higher order flow. Further, it is also shown that classical DJCG model can be transformed into the classical Gaudin spin model in an external magnetic field through a deformation of Lax matrix. Finally, the separated variables are constructed on the common level sets of Casimir functions and the generalizedmore » action-angle coordinates are introduced via the Hamilton-Jacobi equation.« less

On the Relationship Between Classical Test Theory and Item Response Theory: From One to the Other and Back.

PubMed

Raykov, Tenko; Marcoulides, George A

2016-04-01

The frequently neglected and often misunderstood relationship between classical test theory and item response theory is discussed for the unidimensional case with binary measures and no guessing. It is pointed out that popular item response models can be directly obtained from classical test theory-based models by accounting for the discrete nature of the observed items. Two distinct observational equivalence approaches are outlined that render the item response models from corresponding classical test theory-based models, and can each be used to obtain the former from the latter models. Similarly, classical test theory models can be furnished using the reverse application of either of those approaches from corresponding item response models.

Casimir and Casimir-Polder forces with dissipation from first principles

NASA Astrophysics Data System (ADS)

Bordag, M.

2017-12-01

We consider Casimir-Polder and Casimir forces with finite dissipation by coupling heat baths to the dipoles introducing, this way, dissipation from first principles. We derive a representation of the free energy as an integral over real frequencies, which can be viewed as an generalization of the remarkable formula introduced by Ford et al. [Phys. Rev. Lett. 55, 2273 (1985), 10.1103/PhysRevLett.55.2273]. For instance, we obtain a nonperturbative representation for the atom-atom and atom-wall interactions. We investigate several limiting cases. From the limit T →0 we show that the third law of thermodynamics cannot be violated within the given approach, where the dissipation parameter cannot depend on temperature by construction. We conclude that the given approach is insufficient to resolve the thermodynamic puzzle connected with the Drude model when inserted into the Lifshitz formula. Further, we consider the transition to the Matsubara representation and discuss modifications of the contribution from the zeroth Matsubara frequency.

Carrier dynamics in silicon nanowires studied using optical-pump terahertz-probe spectroscopy

NASA Astrophysics Data System (ADS)

Beaudoin, Alexandre; Salem, Bassem; Baron, Thierry; Gentile, Pascal; Morris, Denis

2014-03-01

The advance of non-contact measurements involving pulsed terahertz radiation presents great interests for characterizing electrical properties of a large ensemble of nanowires. In this work, N-doped and undoped silicon nanowires (SiNWs) grown by chemical vapour deposition (CVD) on quartz substrate were characterized using optical-pump terahertz probe (OPTP) transmission experiments. Our results show that defects and ionized impurities introduced by N-doping the CVD-grown SiNWs tend to reduce the photoexcited carrier lifetime and degrade their conductivity properties. Capture mechanisms by the surface trap states play a key role on the photocarrier dynamics in theses small diameters' (~100 nm) SiNWs and the doping level is found to alter this dynamics. We propose convincing capture and recombination scenarios that explain our OPTP measurements. Fits of our photoconductivity data curves, from 0.5 to 2 THz, using a Drude-plasmon conductivity model allow determining photocarrier mobility values of 190 and 70 cm2/V .s, for the undoped and N-doped NWs samples, respectively.

Characteristic of Nano-Cu Film Prepared by Energy Filtrating Magnetron Sputtering Technique and Its Optical Property

NASA Astrophysics Data System (ADS)

Wang, Zhaoyong; Hu, Xing; Yao, Ning

2015-03-01

At the optimized deposition parameters, Cu film was deposited by the direct current magnetron sputtering (DMS) technique and the energy filtrating magnetron sputtering (EFMS) technique. The nano-structure was charactered by x-ray diffraction. The surface morphology of the film was observed by atomic force microscopy. The optical properties of the film were measured by spectroscopic ellipsometry. The refractive index, extinction coefficient and the thickness of the film were obtained by the fitted spectroscopic ellipsometry data using the Drude-Lorentz oscillator optical model. Results suggested that a Cu film with different properties was fabricated by the EFMS technique. The film containing smaller particles is denser and the surface is smoother. The average transmission coefficient, the refractive index and the extinction coefficients are higher than those of the Cu film deposited by the DMS technique. The average transmission coefficient (400-800 nm) is more than three times higher. The refractive index and extinction coefficient (at 550 nm) are more than 36% and 14% higher, respectively.

Superfluidity and Chaos in low dimensional circuits

PubMed Central

Arwas, Geva; Vardi, Amichay; Cohen, Doron

2015-01-01

The hallmark of superfluidity is the appearance of “vortex states” carrying a quantized metastable circulating current. Considering a unidirectional flow of particles in a ring, at first it appears that any amount of scattering will randomize the velocity, as in the Drude model, and eventually the ergodic steady state will be characterized by a vanishingly small fluctuating current. However, Landau and followers have shown that this is not always the case. If elementary excitations (e.g. phonons) have higher velocity than that of the flow, simple kinematic considerations imply metastability of the vortex state: the energy of the motion cannot dissipate into phonons. On the other hand if this Landau criterion is violated the circulating current can decay. Below we show that the standard Landau and Bogoliubov superfluidity criteria fail in low-dimensional circuits. Proper determination of the superfluidity regime-diagram must account for the crucial role of chaos, an ingredient missing from the conventional stability analysis. Accordingly, we find novel types of superfluidity, associated with irregular or chaotic or breathing vortex states. PMID:26315272

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

Sun, Yiyi; Wang, Junli; Qi, Shengli

In this report, a series of composite films consisting of polyimide as the matrix and multi-wall carbon nanotubes as the filler (PI/MWCNTs) were prepared in a water-based method with the use of triethylamine. Their dielectric properties were tested under frequency of between 100 Hz and 10 MHz, and it was revealed that the permittivity value behaved interestingly around the percolation threshold (8.01% in volume). The water-based method ensured that fillers had high dispersibility in the matrix before percolation, which led to a relatively high dielectric constant (284.28). However, the overlapping caused by excess MWCNTs created pathways for electrons inside the matrix, turningmore » the permittivity to negative. The former phenomenon was highly congruent with the percolation power law, while the latter could be explained by the Drude Model. AC conductivity was measured for more supportive information. Additionally, scanning electron microscopy and transmission electron microscopy were employed to record MWCNTs' microscopic distribution and morphology at the percolation threshold.« less

Effects of surface nanostructuring and impurity doping on ultrafast carrier dynamics of silicon photovoltaic cells: a pump-probe study

NASA Astrophysics Data System (ADS)

Chen, Tianyu; Nam, Yoon-Ho; Wang, Xinke; Han, Peng; Sun, Wenfeng; Feng, Shengfei; Ye, Jiasheng; Song, Jae-Won; Lee, Jung-Ho; Zhang, Chao; Zhang, Yan

2018-01-01

We present femtosecond optical pump-terahertz probe studies on the ultrafast dynamical processes of photo-generated charge carriers in silicon photovoltaic cells with various nanostructured surfaces and doping densities. The pump-probe measurements provide direct insight on the lifetime of photo-generated carriers, frequency-dependent complex dielectric response along with photoconductivity of silicon photovoltaic cells excited by optical pump pulses. A lifetime of photo-generated carriers of tens of nanosecond is identified from the time-dependent pump-induced attenuation of the terahertz transmission. In addition, we find a large value of the imaginary part of the dielectric function and of the real part of the photoconductivity in silicon photovoltaic cells with micron length nanowires. We attribute these findings to the result of defect-enhanced electron-photon interactions. Moreover, doping densities of phosphorous impurities in silicon photovoltaic cells are also quantified using the Drude-Smith model with our measured frequency-dependent complex photoconductivities.

Terahertz dielectric response of photoexcited carriers in Si revealed via single-shot optical-pump and terahertz-probe spectroscopy

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

Minami, Yasuo; Horiuchi, Kohei; Masuda, Kaisei

We have demonstrated accurate observations of terahertz (THz) dielectric response due to photoexcited carriers in a Si plate via single-shot optical-pump and THz-probe spectroscopy. In contrast to conventional THz time-domain spectroscopy, this spectroscopic technique allows single-shot detection of the THz response of materials at a given delay time between the pump and THz pulses, thereby sufficiently extending the time interval between the pump pulses. As a result, we can accurately measure the dielectric properties of materials, while avoiding artifacts in the response caused by the accumulation of long-lived photoexcited carriers. Using our single-shot scheme, the transmittance of a Si platemore » was measured in the range of 0.5–2.5 THz with different pump fluences. Based on a Drude model analysis, the optically induced complex dielectric constant, plasma frequency, and damping rate in the THz region were quantitatively evaluated.« less

Microwave conductance properties of aligned multiwall carbon nanotube textile sheets

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

Brown, Brian L.; Martinez, Patricia; Zakhidov, Anvar A.

2015-07-06

Understanding the conductance properties of multi-walled carbon nanotube (MWNT) textile sheets in the microwave regime is essential for their potential use in high-speed and high-frequency applications. To expand current knowledge, complex high-frequency conductance measurements from 0.01 to 50 GHz and across temperatures from 4.2 K to 300 K and magnetic fields up to 2 T were made on textile sheets of highly aligned MWNTs with strand alignment oriented both parallel and perpendicular to the microwave electric field polarization. Sheets were drawn from 329 and 520 μm high MWNT forests that resulted in different DC resistance anisotropy. For all samples, themore » microwave conductance can be modeled approximately by a shunt capacitance in parallel with a frequency-independent conductance, but with no inductive contribution. Finally, this is consistent with diffusive Drude conduction as the primary transport mechanism up to 50 GHz. Further, it is found that the microwave conductance is essentially independent of both temperature and magnetic field.« less

Strain effects on the optical conductivity of gapped graphene in the presence of Holstein phonons beyond the Dirac cone approximation

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

Yarmohammadi, Mohsen, E-mail: m.yarmohammadi69@gmail.com

2016-08-15

In this paper we study the optical conductivity and density of states (DOS) of doped gapped graphene beyond the Dirac cone approximation in the presence of electron-phonon (e-ph) interaction under strain, i.e., within the framework of a full π-band Holstein model, by using the Kubo linear response formalism that is established upon the retarded self-energy. A new peak in the optical conductivity for a large enough e-ph interaction strength is found which is associated to transitions between the midgap states and the Van Hove singularities of the main π-band. Optical conductivity decreases with strain and at large strains, the systemmore » has a zero optical conductivity at low energies due to optically inter-band excitations through the limit of zero doping. As a result, the Drude weight changes with e-ph interaction, temperature and strain. Consequently, DOS and optical conductivity remains stable with temperature at low e-ph coupling strengths.« less

Flux quench in a system of interacting spinless fermions in one dimension

NASA Astrophysics Data System (ADS)

Nakagawa, Yuya O.; Misguich, Grégoire; Oshikawa, Masaki

2016-05-01

We study a quantum quench in a one-dimensional spinless fermion model (equivalent to the XXZ spin chain), where a magnetic flux is suddenly switched off. This quench is equivalent to imposing a pulse of electric field and therefore generates an initial particle current. This current is not a conserved quantity in the presence of a lattice and interactions, and we investigate numerically its time evolution after the quench, using the infinite time-evolving block decimation method. For repulsive interactions or large initial flux, we find oscillations that are governed by excitations deep inside the Fermi sea. At long times we observe that the current remains nonvanishing in the gapless cases, whereas it decays to zero in the gapped cases. Although the linear response theory (valid for a weak flux) predicts the same long-time limit of the current for repulsive and attractive interactions (relation with the zero-temperature Drude weight), larger nonlinearities are observed in the case of repulsive interactions compared with that of the attractive case.

Laser induced periodic surface structuring on Si by temporal shaped femtosecond pulses.

PubMed

Almeida, G F B; Martins, R J; Otuka, A J G; Siqueira, J P; Mendonca, C R

2015-10-19

We investigated the effect of temporal shaped femtosecond pulses on silicon laser micromachining. By using sinusoidal spectral phases, pulse trains composed of sub-pulses with distinct temporal separations were generated and applied to the silicon surface to produce Laser Induced Periodic Surface Structures (LIPSS). The LIPSS obtained with different sub-pulse separation were analyzed by comparing the intensity of the two-dimensional fast Fourier Transform (2D-FFT) of the AFM images of the ripples (LIPSS). It was observed that LIPSS amplitude is more emphasized for the pulse train with sub-pulses separation of 128 fs, even when compared with the Fourier transform limited pulse. By estimating the carrier density achieved at the end of each pulse train, we have been able to interpret our results with the Sipe-Drude model, that predicts that LIPSS efficacy is higher for a specific induced carrier density. Hence, our results indicate that temporal shaping of the excitation pulse, performed by spectral phase modulation, can be explored in fs-laser microstructuring.

Reflectance properties of one-dimensional metal-dielectric ternary photonic crystal

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

Pandey, G. N., E-mail: gnpandey2009@gmail.com; Kumar, Narendra; Thapa, Khem B.

2016-05-06

Metallic photonic crystal has a very important application in absorption enhancement in solar cells. It has been found that an ultra-thin metallic layer becomes transparent due to internal scattering of light through the each interface of the dielectric and metal surfaces. The metal has absorption due to their surface plasmon and the plasmon has important parameters for changing optical properties of the metal. We consider ternary metallic-dielectric photonic crystal (MDPC) for having large probabilities to change the optical properties of the MDPC and the photonic crystals may be changed by changing dimensionality, symmetry, lattice parameters, Filling fraction and effective refractivemore » index refractive index contrast. In this present communication, we try to show that the photonic band gap in ternary metal-dielectric photonic crystal can be significantly enlarged when air dielectric constant is considered. All the theoretical analyses are made based on the transfer matrix method together with the Drude model of metal.« less

Effect of oxygen vacancy distribution on the thermoelectric properties of La-doped SrTiO3 epitaxial thin films

NASA Astrophysics Data System (ADS)

Sarath Kumar, S. R.; Abutaha, A. I.; Hedhili, M. N.; Alshareef, H. N.

2012-12-01

A detailed study of the role of oxygen vacancies in determining the effective mass and high temperature (300-1000 K) thermoelectric properties of La-doped epitaxial SrTiO3 thin films is presented. It is observed that at intermediate temperatures, a transition from degenerate to non-degenerate behavior is observed in the Seebeck coefficient, but not electrical conductivity, which is attributed to heterogeneous oxygen non-stoichiometry. Heikes formula is found to be invalid for the films with oxygen vacancies. By fitting the spectroscopic ellipsometry (SE) data, obtained in the range 300-2100 nm, using a Drude-Lorentz dispersion relation with two Lorentz oscillators, the electrical and optical properties of the films are extracted. Using the excellent agreement between the transport properties extracted from SE modeling and direct electrical measurements, we demonstrate that an increase in concentration of oxygen vacancies results in a simultaneous increase of both carrier concentration and electron effective mass, resulting in a higher power factor.

Spectral Weight Redistribution in ( LaNiO 3 ) n / ( LaMnO 3 ) 2 Superlattices from Optical Spectroscopy

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

Di Pietro, P.; Hoffman, J.; Bhattacharya, A.

2015-04-01

We have studied the optical properties of four (LaNiO3)(n)/(LaMnO3)(2) superlattices (SL) (n = 2, 3, 4, 5) on SrTiO3 substrates. We have measured the reflectivity at temperatures from 20 to 400 K, and extracted the optical conductivity through a fitting procedure based on a Kramers-Kronig consistent Lorentz-Drude model. With increasing LaNiO3 thickness, the SLs undergo an insulator-to-metal transition (IMT) that is accompanied by the transfer of spectral weight from high to low frequency. The presence of a broad midinfrared band, however, shows that the optical conductivity of the (LaNiO3)(n)/(LaMnO3)(2) SLs is not a linear combination of the LaMnO3 and LaNiO3more » conductivities. Our observations suggest that interfacial charge transfer leads to an IMT due to a change in valence at the Mn and Ni sites.« less

Intrinsic evolutions of dielectric function and electronic transition in tungsten doping Ge{sub 2}Sb{sub 2}Te{sub 5} phase change films discovered by ellipsometry at elevated temperatures

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

Guo, S.; Ding, X. J.; Zhang, J. Z.

2015-02-02

Tungsten (W) doping effects on Ge{sub 2}Sb{sub 2}Te{sub 5} (GSTW) phase change films with different concentrations (3.2, 7.1, and 10.8%) have been investigated by variable-temperature spectroscopic ellipsometry. The dielectric functions from 210 K to 660 K have been evaluated with the aid of Tauc-Lorentz and Drude dispersion models. The analysis of Tauc gap energy (E{sub g}) and partial spectral weight integral reveal the correlation between optical properties and local structural change. The order degree increment and chemical bond change from covalent to resonant should be responsible for band gap narrowing and electronic transition enhancement during the phase change process. It is foundmore » that the elevated crystalline temperature for GSTW can be related to improved disorder degree. Furthermore, the shrinkage of E{sub g} for GSTW should be attributed to the enhanced metallicity compared with undoped GST.« less

Thermoelectric properties of bismuth telluride nanoplate thin films determined using combined infrared spectroscopy and first-principles calculation

NASA Astrophysics Data System (ADS)

Wada, Kodai; Tomita, Koji; Takashiri, Masayuki

2018-06-01

The thermoelectric properties of bismuth telluride (Bi2Te3) nanoplate thin films were estimated using combined infrared spectroscopy and first-principles calculation, followed by comparing the estimated properties with those obtained using the standard electrical probing method. Hexagonal single-crystalline Bi2Te3 nanoplates were first prepared using solvothermal synthesis, followed by preparing Bi2Te3 nanoplate thin films using the drop-casting technique. The nanoplates were joined by thermally annealing them at 250 °C in Ar (95%)–H2 (5%) gas (atmospheric pressure). The electronic transport properties were estimated by infrared spectroscopy using the Drude model, with the effective mass being determined from the band structure using first-principles calculations based on the density functional theory. The electrical conductivity and Seebeck coefficient obtained using the combined analysis were higher than those obtained using the standard electrical probing method, probably because the contact resistance between the nanoplates was excluded from the estimation procedure of the combined analysis method.

Self-propagated combustion synthesis of few-layered graphene: an optical properties perspective.

PubMed

Mohandoss, Manonmani; Sen Gupta, Soujit; Kumar, Ramesh; Islam, Md Rabiul; Som, Anirban; Mohd, Azhardin Ganayee; Pradeep, T; Maliyekkal, Shihabudheen M

2018-04-26

This paper describes a labour efficient and cost-effective strategy to prepare few-layered of reduced graphene oxide like (RGOL) sheets from graphite. The self-propagated combustion route enables the bulk production of RGOL sheets. Microscopic and spectroscopic analyses confirmed the formation of few-layer graphene sheets of an average thickness of ∼3 nm and the presence of some oxygen functional groups with a C/O ratio of 8.74. A possible mechanistic pathway for the formation of RGOL sheets is proposed. The optical properties of the RGOL sample were studied in detail by means of Spectroscopic Ellipsometry (SE). The experimental abilities of SE in relating the optical properties with the number of oxygen functionalities present in the samples are explored. The data were analysed by a double-layered optical model along with the Drude-Lorentz oscillatory dispersion relation. The refractive index (n = 2.24), extinction coefficient (k = 2.03), and dielectric functions are obtained using point-by-point analysis and are also checked for Kramers-Kronig (KK) consistency.

Estimating Tree Height-Diameter Models with the Bayesian Method

PubMed Central

Duan, Aiguo; Zhang, Jianguo; Xiang, Congwei

2014-01-01

Six candidate height-diameter models were used to analyze the height-diameter relationships. The common methods for estimating the height-diameter models have taken the classical (frequentist) approach based on the frequency interpretation of probability, for example, the nonlinear least squares method (NLS) and the maximum likelihood method (ML). The Bayesian method has an exclusive advantage compared with classical method that the parameters to be estimated are regarded as random variables. In this study, the classical and Bayesian methods were used to estimate six height-diameter models, respectively. Both the classical method and Bayesian method showed that the Weibull model was the “best” model using data1. In addition, based on the Weibull model, data2 was used for comparing Bayesian method with informative priors with uninformative priors and classical method. The results showed that the improvement in prediction accuracy with Bayesian method led to narrower confidence bands of predicted value in comparison to that for the classical method, and the credible bands of parameters with informative priors were also narrower than uninformative priors and classical method. The estimated posterior distributions for parameters can be set as new priors in estimating the parameters using data2. PMID:24711733

Estimating tree height-diameter models with the Bayesian method.

PubMed

Zhang, Xiongqing; Duan, Aiguo; Zhang, Jianguo; Xiang, Congwei

2014-01-01

Six candidate height-diameter models were used to analyze the height-diameter relationships. The common methods for estimating the height-diameter models have taken the classical (frequentist) approach based on the frequency interpretation of probability, for example, the nonlinear least squares method (NLS) and the maximum likelihood method (ML). The Bayesian method has an exclusive advantage compared with classical method that the parameters to be estimated are regarded as random variables. In this study, the classical and Bayesian methods were used to estimate six height-diameter models, respectively. Both the classical method and Bayesian method showed that the Weibull model was the "best" model using data1. In addition, based on the Weibull model, data2 was used for comparing Bayesian method with informative priors with uninformative priors and classical method. The results showed that the improvement in prediction accuracy with Bayesian method led to narrower confidence bands of predicted value in comparison to that for the classical method, and the credible bands of parameters with informative priors were also narrower than uninformative priors and classical method. The estimated posterior distributions for parameters can be set as new priors in estimating the parameters using data2.

Wave propagation in media having negative permittivity and permeability.

PubMed

Ziolkowski, R W; Heyman, E

2001-11-01

Wave propagation in a double negative (DNG) medium, i.e., a medium having negative permittivity and negative permeability, is studied both analytically and numerically. The choices of the square root that leads to the index of refraction and the wave impedance in a DNG medium are determined by imposing analyticity in the complex frequency domain, and the corresponding wave properties associated with each choice are presented. These monochromatic concepts are then tested critically via a one-dimensional finite difference time domain (FDTD) simulation of the propagation of a causal, pulsed plane wave in a matched, lossy Drude model DNG medium. The causal responses of different spectral regimes of the medium with positive or negative refractive indices are studied by varying the carrier frequency of narrowband pulse excitations. The smooth transition of the phenomena associated with a DNG medium from its early-time nondispersive behavior to its late-time monochromatic response is explored with wideband pulse excitations. These FDTD results show conclusively that the square root choice leading to a negative index of refraction and positive wave impedance is the correct one, and that this choice is consistent with the overall causality of the response. An analytical, exact frequency domain solution to the scattering of a wave from a DNG slab is also given and is used to characterize several physical effects. This solution is independent of the choice of the square roots for the index of refraction and the wave impedance, and thus avoids any controversy that may arise in connection with the signs of these constituents. The DNG slab solution is used to critically examine the perfect lens concept suggested recently by Pendry. It is shown that the perfect lens effect exists only under the special case of a DNG medium with epsilon(omega)=mu(omega)=-1 that is both lossless and nondispersive. Otherwise, the closed form solutions for the field structure reveal that the DNG slab converts an incident spherical wave into a localized beam field whose parameters depend on the values of epsilon and mu. This beam field is characterized with a paraxial approximation of the exact DNG slab solution. These monochromatic concepts are again explored numerically via a causal two-dimensional FDTD simulation of the scattering of a pulsed cylindrical wave by a matched, lossy Drude model DNG slab. These FDTD results demonstrate conclusively that the monochromatic electromagnetic power flow through the DNG slab is channeled into beams rather then being focused and, hence, the Pendry perfect lens effect is not realizable with any realistic metamaterial.

Making classical ground-state spin computing fault-tolerant.

PubMed

Crosson, I J; Bacon, D; Brown, K R

2010-09-01

We examine a model of classical deterministic computing in which the ground state of the classical system is a spatial history of the computation. This model is relevant to quantum dot cellular automata as well as to recent universal adiabatic quantum computing constructions. In its most primitive form, systems constructed in this model cannot compute in an error-free manner when working at nonzero temperature. However, by exploiting a mapping between the partition function for this model and probabilistic classical circuits we are able to show that it is possible to make this model effectively error-free. We achieve this by using techniques in fault-tolerant classical computing and the result is that the system can compute effectively error-free if the temperature is below a critical temperature. We further link this model to computational complexity and show that a certain problem concerning finite temperature classical spin systems is complete for the complexity class Merlin-Arthur. This provides an interesting connection between the physical behavior of certain many-body spin systems and computational complexity.

PAHFIT: Properties of PAH Emission

NASA Astrophysics Data System (ADS)

Smith, J. D.; Draine, Bruce

2012-10-01

PAHFIT is an IDL tool for decomposing Spitzer IRS spectra of PAH emission sources, with a special emphasis on the careful recovery of ambiguous silicate absorption, and weak, blended dust emission features. PAHFIT is primarily designed for use with full 5-35 micron Spitzer low-resolution IRS spectra. PAHFIT is a flexible tool for fitting spectra, and you can add or disable features, compute combined flux bands, change fitting limits, etc., without changing the code. PAHFIT uses a simple, physically-motivated model, consisting of starlight, thermal dust continuum in a small number of fixed temperature bins, resolved dust features and feature blends, prominent emission lines (which themselves can be blended with dust features), as well as simple fully-mixed or screen dust extinction, dominated by the silicate absorption bands at 9.7 and 18 microns. Most model components are held fixed or are tightly constrained. PAHFIT uses Drude profiles to recover the full strength of dust emission features and blends, including the significant power in the wings of the broad emission profiles. This means the resulting feature strengths are larger (by factors of 2-4) than are recovered by methods which estimate the underlying continuum using line segments or spline curves fit through fiducial wavelength anchors.

Structural, morphological and optical properties of ZnSe quantum dot thin films.

PubMed

Zedan, I T; Azab, A A; El-Menyawy, E M

2016-02-05

ZnSe powder was prepared via hydrothermal technique using zinc acetate and sodium selenite as source materials. The prepared ZnSe powder was used for preparing film with different thickness values (95, 135 and 230 nm) via thermal evaporation technique. X-ray diffraction showed that the prepared powder has cubic zinc-blende structure with a space group, F43m. The high resolution transmittance electron microscope results show that the films are composed of spherical-shaped nanoparticles with a diameter in the range of 2-8 nm. The optical properties of ZnSe films with differing thicknesses are investigated by means of spectrophotometric measurements of the photoluminescence, transmittance and reflectance. The absorption coefficient of the films is calculated and the optical band gap is estimated. The refractive index of the films is determined and its normal dispersion behavior is analyzed on the basis of a single oscillator model, in which oscillator energy, dispersion energy and dielectric constant at high frequency are evaluated. Drude model is also applied to determine the lattice dielectric constant and the ratio of the carriers' concentration to their effective mass. Copyright © 2015 Elsevier B.V. All rights reserved.

A general intermolecular force field based on tight-binding quantum chemical calculations

NASA Astrophysics Data System (ADS)

Grimme, Stefan; Bannwarth, Christoph; Caldeweyher, Eike; Pisarek, Jana; Hansen, Andreas

2017-10-01

A black-box type procedure is presented for the generation of a molecule-specific, intermolecular potential energy function. The method uses quantum chemical (QC) information from our recently published extended tight-binding semi-empirical scheme (GFN-xTB) and can treat non-covalently bound complexes and aggregates with almost arbitrary chemical structure. The necessary QC information consists of the equilibrium structure, Mulliken atomic charges, charge centers of localized molecular orbitals, and also of frontier orbitals and orbital energies. The molecular pair potential includes model density dependent Pauli repulsion, penetration, as well as point charge electrostatics, the newly developed D4 dispersion energy model, Drude oscillators for polarization, and a charge-transfer term. Only one element-specific and about 20 global empirical parameters are needed to cover systems with nuclear charges up to radon (Z = 86). The method is tested for standard small molecule interaction energy benchmark sets where it provides accurate intermolecular energies and equilibrium distances. Examples for structures with a few hundred atoms including charged systems demonstrate the versatility of the approach. The method is implemented in a stand-alone computer code which enables rigid-body, global minimum energy searches for molecular aggregation or alignment.

Solution processable and optically switchable 1D photonic structures.

PubMed

Paternò, Giuseppe M; Iseppon, Chiara; D'Altri, Alessia; Fasanotti, Carlo; Merati, Giulia; Randi, Mattia; Desii, Andrea; Pogna, Eva A A; Viola, Daniele; Cerullo, Giulio; Scotognella, Francesco; Kriegel, Ilka

2018-02-23

We report the first demonstration of a solution processable, optically switchable 1D photonic crystal which incorporates phototunable doped metal oxide nanocrystals. The resulting device structure shows a dual optical response with the photonic bandgap covering the visible spectral range and the plasmon resonance of the doped metal oxide the near infrared. By means of a facile photodoping process, we tuned the plasmonic response and switched effectively the optical properties of the photonic crystal, translating the effect from the near infrared to the visible. The ultrafast bandgap pumping induces a signal change in the region of the photonic stopband, with recovery times of several picoseconds, providing a step toward the ultrafast optical switching. Optical modeling uncovers the importance of a complete modeling of the variations of the dielectric function of the photodoped material, including the high frequency region of the Drude response which is responsible for the strong switching in the visible after photodoping. Our device configuration offers unprecedented tunability due to flexibility in device design, covering a wavelength range from the visible to the near infrared. Our findings indicate a new protocol to modify the optical response of photonic devices by optical triggers only.

Electrical and optical properties of warm dense beryllium along the principal Hugoniot

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

Li, Chuan-Ying; Wu, Ze-Qing; Li, Zi

2015-09-15

The electrical and optical properties of warm dense beryllium along the principal Hugoniot for temperatures from 0.95 eV to 10.65 eV and densities from 3.8 to 6.0 g/cm{sup 3} are investigated by using quantum molecular dynamics (QMD) simulations combined with the Kubo-Greenwood formulation. The dc conductivity σ{sub dc} and the ionization fraction are yielded by fitting the optical conductivity with the Drude-Smith model. The first-principles transport coefficients are compared with results of the Lee-More model and the Brysk model [Plasma Phys. 17, 473 (1975)]. Compared with the QMD result, the Lee-More model underestimates σ{sub dc} by 87% at low temperatures, approaches the QMDmore » result gradually with the temperature rising, yet still underestimates σ{sub dc} by 49% corresponding to the temperature 10.65 eV. In the whole temperature range under investigation, the Brysk model overestimates the electronic thermal conductivity κ while the Lee-More model underestimates κ. The differences are reduced with the temperature increasing. At the temperature 10.65 eV, the Brysk κ is still around twice as large as the QMD result, and the Lee-More κ is smaller than the QMD data by about 40%. In addition, QMD Rosseland mean opacities are shown to be three orders of magnitude larger than results of the average-atom model.« less

Classical and quantum Big Brake cosmology for scalar field and tachyonic models

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

Kamenshchik, A. Yu.; Manti, S.

We study a relation between the cosmological singularities in classical and quantum theory, comparing the classical and quantum dynamics in some models possessing the Big Brake singularity - the model based on a scalar field and two models based on a tachyon-pseudo-tachyon field . It is shown that the effect of quantum avoidance is absent for the soft singularities of the Big Brake type while it is present for the Big Bang and Big Crunch singularities. Thus, there is some kind of a classical - quantum correspondence, because soft singularities are traversable in classical cosmology, while the strong Big Bangmore » and Big Crunch singularities are not traversable.« less

Fate of classical solitons in one-dimensional quantum systems.

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

Pustilnik, M.; Matveev, K. A.

We study one-dimensional quantum systems near the classical limit described by the Korteweg-de Vries (KdV) equation. The excitations near this limit are the well-known solitons and phonons. The classical description breaks down at long wavelengths, where quantum effects become dominant. Focusing on the spectra of the elementary excitations, we describe analytically the entire classical-to-quantum crossover. We show that the ultimate quantum fate of the classical KdV excitations is to become fermionic quasiparticles and quasiholes. We discuss in detail two exactly solvable models exhibiting such crossover, the Lieb-Liniger model of bosons with weak contact repulsion and the quantum Toda model, andmore » argue that the results obtained for these models are universally applicable to all quantum one-dimensional systems with a well-defined classical limit described by the KdV equation.« less

Relational similarity-based model of data part 1: foundations and query systems

NASA Astrophysics Data System (ADS)

Belohlavek, Radim; Vychodil, Vilem

2017-10-01

We present a general rank-aware model of data which supports handling of similarity in relational databases. The model is based on the assumption that in many cases it is desirable to replace equalities on values in data tables by similarity relations expressing degrees to which the values are similar. In this context, we study various phenomena which emerge in the model, including similarity-based queries and similarity-based data dependencies. Central notion in our model is that of a ranked data table over domains with similarities which is our counterpart to the notion of relation on relation scheme from the classical relational model. Compared to other approaches which cover related problems, we do not propose a similarity-based or ranking module on top of the classical relational model. Instead, we generalize the very core of the model by replacing the classical, two-valued logic upon which the classical model is built by a more general logic involving a scale of truth degrees that, in addition to the classical truth degrees 0 and 1, contains intermediate truth degrees. While the classical truth degrees 0 and 1 represent nonequality and equality of values, and subsequently mismatch and match of queries, the intermediate truth degrees in the new model represent similarity of values and partial match of queries. Moreover, the truth functions of many-valued logical connectives in the new model serve to aggregate degrees of similarity. The presented approach is conceptually clean, logically sound, and retains most properties of the classical model while enabling us to employ new types of queries and data dependencies. Most importantly, similarity is not handled in an ad hoc way or by putting a "similarity module" atop the classical model in our approach. Rather, it is consistently viewed as a notion that generalizes and replaces equality in the very core of the relational model. We present fundamentals of the formal model and two equivalent query systems which are analogues of the classical relational algebra and domain relational calculus with range declarations. In the sequel to this paper, we deal with similarity-based dependencies.

Mathematical model of the SH-3G helicopter

NASA Technical Reports Server (NTRS)

Phillips, J. D.

1982-01-01

A mathematical model of the Sikorsky SH-3G helicopter based on classical nonlinear, quasi-steady rotor theory was developed. The model was validated statically and dynamically by comparison with Navy flight-test data. The model incorporates ad hoc revisions which address the ideal assumptions of classical rotor theory and improve the static trim characteristics to provide a more realistic simulation, while retaining the simplicity of the classical model.

Quantum vertex model for reversible classical computing.

PubMed

Chamon, C; Mucciolo, E R; Ruckenstein, A E; Yang, Z-C

2017-05-12

Mappings of classical computation onto statistical mechanics models have led to remarkable successes in addressing some complex computational problems. However, such mappings display thermodynamic phase transitions that may prevent reaching solution even for easy problems known to be solvable in polynomial time. Here we map universal reversible classical computations onto a planar vertex model that exhibits no bulk classical thermodynamic phase transition, independent of the computational circuit. Within our approach the solution of the computation is encoded in the ground state of the vertex model and its complexity is reflected in the dynamics of the relaxation of the system to its ground state. We use thermal annealing with and without 'learning' to explore typical computational problems. We also construct a mapping of the vertex model into the Chimera architecture of the D-Wave machine, initiating an approach to reversible classical computation based on state-of-the-art implementations of quantum annealing.

Quantum vertex model for reversible classical computing

NASA Astrophysics Data System (ADS)

Chamon, C.; Mucciolo, E. R.; Ruckenstein, A. E.; Yang, Z.-C.

2017-05-01

Mappings of classical computation onto statistical mechanics models have led to remarkable successes in addressing some complex computational problems. However, such mappings display thermodynamic phase transitions that may prevent reaching solution even for easy problems known to be solvable in polynomial time. Here we map universal reversible classical computations onto a planar vertex model that exhibits no bulk classical thermodynamic phase transition, independent of the computational circuit. Within our approach the solution of the computation is encoded in the ground state of the vertex model and its complexity is reflected in the dynamics of the relaxation of the system to its ground state. We use thermal annealing with and without `learning' to explore typical computational problems. We also construct a mapping of the vertex model into the Chimera architecture of the D-Wave machine, initiating an approach to reversible classical computation based on state-of-the-art implementations of quantum annealing.

A photoemission moments model using density functional and transfer matrix methods applied to coating layers on surfaces: Theory

NASA Astrophysics Data System (ADS)

Jensen, Kevin L.; Finkenstadt, Daniel; Shabaev, Andrew; Lambrakos, Samuel G.; Moody, Nathan A.; Petillo, John J.; Yamaguchi, Hisato; Liu, Fangze

2018-01-01

Recent experimental measurements of a bulk material covered with a small number of graphene layers reported by Yamaguchi et al. [NPJ 2D Mater. Appl. 1, 12 (2017)] (on bialkali) and Liu et al. [Appl. Phys. Lett. 110, 041607 (2017)] (on copper) and the needs of emission models in beam optics codes have lead to substantial changes in a Moments model of photoemission. The changes account for (i) a barrier profile and density of states factor based on density functional theory (DFT) evaluations, (ii) a Drude-Lorentz model of the optical constants and laser penetration depth, and (iii) a transmission probability evaluated by an Airy Transfer Matrix Approach. Importantly, the DFT results lead to a surface barrier profile of a shape similar to both resonant barriers and reflectionless wells: the associated quantum mechanical transmission probabilities are shown to be comparable to those recently required to enable the Moments (and Three Step) model to match experimental data but for reasons very different than the assumption by conventional wisdom that a barrier is responsible. The substantial modifications of the Moments model components, motivated by computational materials methods, are developed. The results prepare the Moments model for use in treating heterostructures and discrete energy level systems (e.g., quantum dots) proposed for decoupling the opposing metrics of performance that undermine the performance of advanced light sources like the x-ray Free Electron Laser. The consequences of the modified components on quantum yield, emittance, and emission models needed by beam optics codes are discussed.

Statistical field theory description of inhomogeneous polarizable soft matter

NASA Astrophysics Data System (ADS)

Martin, Jonathan M.; Li, Wei; Delaney, Kris T.; Fredrickson, Glenn H.

2016-10-01

We present a new molecularly informed statistical field theory model of inhomogeneous polarizable soft matter. The model is based on fluid elements, referred to as beads, that can carry a net monopole of charge at their center of mass and a fixed or induced dipole through a Drude-type distributed charge approach. The beads are thus polarizable and naturally manifest attractive van der Waals interactions. Beyond electrostatic interactions, beads can be given soft repulsions to sustain fluid phases at arbitrary densities. Beads of different types can be mixed or linked into polymers with arbitrary chain models and sequences of charged and uncharged beads. By such an approach, it is possible to construct models suitable for describing a vast range of soft-matter systems including electrolyte and polyelectrolyte solutions, ionic liquids, polymerized ionic liquids, polymer blends, ionomers, and block copolymers, among others. These bead models can be constructed in virtually any ensemble and converted to complex-valued statistical field theories by Hubbard-Stratonovich transforms. One of the fields entering the resulting theories is a fluctuating electrostatic potential; other fields are necessary to decouple non-electrostatic interactions. We elucidate the structure of these field theories, their consistency with macroscopic electrostatic theory in the absence and presence of external electric fields, and the way in which they embed van der Waals interactions and non-uniform dielectric properties. Their suitability as a framework for computational studies of heterogeneous soft matter systems using field-theoretic simulation techniques is discussed.

Statistical field theory description of inhomogeneous polarizable soft matter.

PubMed

Martin, Jonathan M; Li, Wei; Delaney, Kris T; Fredrickson, Glenn H

2016-10-21

We present a new molecularly informed statistical field theory model of inhomogeneous polarizable soft matter. The model is based on fluid elements, referred to as beads, that can carry a net monopole of charge at their center of mass and a fixed or induced dipole through a Drude-type distributed charge approach. The beads are thus polarizable and naturally manifest attractive van der Waals interactions. Beyond electrostatic interactions, beads can be given soft repulsions to sustain fluid phases at arbitrary densities. Beads of different types can be mixed or linked into polymers with arbitrary chain models and sequences of charged and uncharged beads. By such an approach, it is possible to construct models suitable for describing a vast range of soft-matter systems including electrolyte and polyelectrolyte solutions, ionic liquids, polymerized ionic liquids, polymer blends, ionomers, and block copolymers, among others. These bead models can be constructed in virtually any ensemble and converted to complex-valued statistical field theories by Hubbard-Stratonovich transforms. One of the fields entering the resulting theories is a fluctuating electrostatic potential; other fields are necessary to decouple non-electrostatic interactions. We elucidate the structure of these field theories, their consistency with macroscopic electrostatic theory in the absence and presence of external electric fields, and the way in which they embed van der Waals interactions and non-uniform dielectric properties. Their suitability as a framework for computational studies of heterogeneous soft matter systems using field-theoretic simulation techniques is discussed.

Nonlinear THz Plamonic Disk Resonators

NASA Astrophysics Data System (ADS)

Seren, Huseyin; Zhang, Jingdi; Keiser, George; Maddox, Scott; Fan, Kebin; Cao, Lingyue; Bank, Seth; Zhang, Xin; Averitt, Richard

2013-03-01

Particle surface plasmons (PPSs) at visible wavelengths continue to be actively investigated with the goal of nanoscale control of light. In contrast, terahertz (THz) surface plasmon experiments are at a nascent stage of investigation. Doped semiconductors with proper carrier density and mobility support THz PSPs. One approach is to utilize thick doped films etched into subwavelength disks. Given the ease of tuning the semiconductor carrier density, THz PSPs are tunable and exhibit interesting nonlinear THz plasmonic effects. We created THz PSP structures using MBE grown 2um thick InAs films with a doping concentration of 1e17cm-3 on 500um thick semi-insulating GaAs substrate. We patterned 40um diameter disks with a 60um period by reactive ion etching. Our THz time-domain measurements reveal a resonance at 1.1THz which agrees well with simulation results using a Drude model. A nonlinear response occurs at high THz electric field strengths (>50kV/cm). In particular, we observed a redshift and quenching of the resonance due to impact ionization which resulted in changes in the carrier density and effective mass due to inter-valley scattering.

Pressure tuning the lattice and optical response of silver sulfide

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

Zhao, Zhao, E-mail: zhaozhao@stanford.edu; Wei, Hua; Mao, Wendy L.

2016-06-27

Binary transition metal chalcogenides have attracted increasing attention for their unique structural and electronic properties. High pressure is a powerful tool for tuning the lattice and electronic structure of transition metal chalcogenides away from their pristine states. In this work, we systematically studied the in situ structural and optical behavior of silver sulfide (Ag{sub 2}S) under pressure by synchrotron X-ray diffraction and infrared spectroscopy measurements in a diamond anvil cell. Upon compression, Ag{sub 2}S undergoes structural symmetrization accompanied by a series of structural transitions while the crystallographic inequivalence of the two Ag sites is maintained. Electronically, pressure effectively tunes themore » ambient semiconducting Ag{sub 2}S into a metal at ∼22 GPa. Drude model analysis shows that the optical conductivity evolves significantly, reaching the highest value of 100 Ω{sup −1} cm{sup −1} at ∼40 GPa. Our results highlight the structural and electronic tunability of silver chalcogenides as a function of pressure and suggest the potential of Ag{sub 2}S as a platform for developing optical and opto-electronic applications.« less

Disorder-driven metal-insulator-transition assisted by interband Coulomb repulsion in a surface transfer doped electron system

NASA Astrophysics Data System (ADS)

Francisco Sánchez-Royo, Juan

2012-12-01

The two-dimensional conducting properties of the Si(111) \\sqrt {3} \\times \\sqrt {3} surface doped by the charge surface transfer mechanism have been calculated in the frame of a semiclassical Drude-Boltzmann model considering donor scattering mechanisms. To perform these calculations, the required values of the carrier effective mass were extracted from reported angle-resolved photoemission results. The calculated doping dependence of the surface conductance reproduces experimental results reported and reveals an intricate metallization process driven by disorder and assisted by interband interactions. The system should behave as an insulator even at relatively low doping due to disorder. However, when doping increases, the system achieves to attenuate the inherent localization effects introduced by disorder and to conduct by percolation. The mechanism found by the system to conduct appears to be connected with the increasing of the carrier effective mass observed with doping, which seems to be caused by interband interactions involving the conducting band and deeper ones. This mass enhancement reduces the donor Bohr radius and, consequently, promotes the screening ability of the donor potential by the electron gas.

Ultrafast terahertz spectroscopy study of a Kondo insulating thin-film Sm B6 : Evidence for an emergent surface state

NASA Astrophysics Data System (ADS)

Zhang, Jingdi; Yong, Jie; Takeuchi, Ichiro; Greene, Richard L.; Averitt, Richard D.

2018-04-01

We utilize terahertz time domain spectroscopy to investigate thin films of the heavy fermion compound Sm B6 , a prototype Kondo insulator. Temperature-dependent terahertz (THz) conductivity measurements reveal a rapid decrease in the Drude weight and carrier scattering rate at ˜T*=20 K , well below the hybridization gap onset temperature (100 K). Moreover, a low-temperature conductivity plateau (below 20 K) suggests the emergence of a surface state with an effective electron mass of 0.1 me . The conductivity dynamics following optical excitation is also measured and interpreted using Rothwarf-Taylor (R-T) phenomenology, yielding a hybridization gap energy of 17 meV. However, R-T modeling of the conductivity dynamics reveals a deviation from the expected thermally excited quasiparticle density at temperatures below 20 K, indicative of another channel opening up in the low-energy electrodynamics. Taken together, these results are consistent with the onset of a surface state well below the crossover temperature (100 K) after long-range coherence of the f -electron Kondo lattice is established.

Complex permeability and permittivity spectra of percolated Fe50Co50/Cu granular composites

NASA Astrophysics Data System (ADS)

Massango, Herieta; Tsutaoka, Takanori; Kasagi, Teruhiro; Yamamoto, Shinichiro; Hatakeyama, Kenichi

2017-11-01

Complex permeability and permittivity spectra of Fe50Co50/Cu hybrid granular composite materials have been studied in the RF to microwave frequency range. At low Cu particle content, the Fe50Co50/Cu hybrid sample shows a metallic percolative property with the electrical conductivity value about 0.1 S/cm. However, the low frequency plasmonic (LFP) state with negative permittivity (ENG) spectrum was not observed. An abrupt increase of electrical conductivity takes place at 14 to 16 vol% Cu content where the conductivity becomes above 1.0 S/cm; the Fe50Co50/Cu composite possesses the LFP state with negative permittivity spectrum below a characteristic frequency. The complex permittivity spectra in the LFP state can be described by the Drude model. Magnetic permeability spectrum in the LFP state showed a broad frequency dispersion above 10 MHz; a small negative permeability (MNG) dispersion was observed from 2 to 10 GHz. Consequently, the double negative (DNG) electromagnetic property with MNG and ENG was realized in the microwave range for the Cu content of 26 and 30 vol%.

Extended-area nanostructuring of TiO2 with femtosecond laser pulses at 400 nm using a line focus.

PubMed

Das, Susanta Kumar; Dasari, Kiran; Rosenfeld, Arkadi; Grunwald, Ruediger

2010-04-16

An efficient way to generate nanoscale laser-induced periodic surface structures (LIPSS) in rutile-type TiO(2) with frequency-converted femtosecond laser pulses at wavelengths around 400 nm is reported. Extended-area structuring on fixed and moving substrates was obtained by exploiting the line focus of a cylindrical lens. Under defined conditions with respect to pulse number, pulse energy and scanning velocity, two types of ripple-like LIPSS with high and low spatial frequencies (HSFL, LSFL) with periods in the range of 90 nm and 340 nm, respectively, were formed. In particular, lower numbers of high energetic pulses favour the generation of LSFL whereas higher numbers of lower energetic pulses enable the preferential creation of HSFL. Theoretical calculations on the basis of the Drude model support the assumption that refractive index changes by photo-excited carriers are a major mechanism responsible for LSFL. Furthermore, the appearance of random substructures as small as 30 nm superimposing low spatial frequency ripples is demonstrated and their possible origin is discussed.

The Statistical Interpretation of Classical Thermodynamic Heating and Expansion Processes

ERIC Educational Resources Information Center

Cartier, Stephen F.

2011-01-01

A statistical model has been developed and applied to interpret thermodynamic processes typically presented from the macroscopic, classical perspective. Through this model, students learn and apply the concepts of statistical mechanics, quantum mechanics, and classical thermodynamics in the analysis of the (i) constant volume heating, (ii)…

Rasch-family models are more valuable than score-based approaches for analysing longitudinal patient-reported outcomes with missing data.

PubMed

de Bock, Élodie; Hardouin, Jean-Benoit; Blanchin, Myriam; Le Neel, Tanguy; Kubis, Gildas; Bonnaud-Antignac, Angélique; Dantan, Étienne; Sébille, Véronique

2016-10-01

The objective was to compare classical test theory and Rasch-family models derived from item response theory for the analysis of longitudinal patient-reported outcomes data with possibly informative intermittent missing items. A simulation study was performed in order to assess and compare the performance of classical test theory and Rasch model in terms of bias, control of the type I error and power of the test of time effect. The type I error was controlled for classical test theory and Rasch model whether data were complete or some items were missing. Both methods were unbiased and displayed similar power with complete data. When items were missing, Rasch model remained unbiased and displayed higher power than classical test theory. Rasch model performed better than the classical test theory approach regarding the analysis of longitudinal patient-reported outcomes with possibly informative intermittent missing items mainly for power. This study highlights the interest of Rasch-based models in clinical research and epidemiology for the analysis of incomplete patient-reported outcomes data. © The Author(s) 2013.

Cosine problem in EPRL/FK spinfoam model

NASA Astrophysics Data System (ADS)

Vojinović, Marko

2014-01-01

We calculate the classical limit effective action of the EPRL/FK spinfoam model of quantum gravity coupled to matter fields. By employing the standard QFT background field method adapted to the spinfoam setting, we find that the model has many different classical effective actions. Most notably, these include the ordinary Einstein-Hilbert action coupled to matter, but also an action which describes antigravity. All those multiple classical limits appear as a consequence of the fact that the EPRL/FK vertex amplitude has cosine-like large spin asymptotics. We discuss some possible ways to eliminate the unwanted classical limits.

Classical analogous of quantum cosmological perfect fluid models

NASA Astrophysics Data System (ADS)

Batista, A. B.; Fabris, J. C.; Gonçalves, S. V. B.; Tossa, J.

2001-05-01

Quantization in the minisuperspace of a gravity system coupled to a perfect fluid, leads to a solvable model which implies singularity free solutions through the construction of a superposition of the wavefunctions. We show that such models are equivalent to a classical system where, besides the perfect fluid, a repulsive fluid with an equation of state pQ= ρQ is present. This leads to speculate on the true nature of this quantization procedure. A perturbative analysis of the classical system reveals the condition for the stability of the classical system in terms of the existence of an anti-gravity phase.

Absence of Cyclotron Resonance in the Anomalous Metallic Phase in InOx

NASA Astrophysics Data System (ADS)

Wang, Youcheng; Tamir, I.; Shahar, D.; Armitage, N. P.

2018-04-01

It is observed that many thin superconducting films with not too high disorder level (generally RN/□<2000 Ω ) placed in magnetic field show an anomalous metallic phase where the resistance is low but still finite as temperature goes to zero. Here we report in weakly disordered amorphous InOx thin films that this anomalous metal phase possesses no cyclotron resonance and hence non-Drude electrodynamics. The absence of a finite frequency resonant mode can be associated with a vanishing downstream component of the vortex current parallel to the supercurrent and an emergent particle-hole symmetry of this metal, which establishes its non-Fermi-liquid character.

Direct Evidence for Delocalization of Charge Carriers at the Fermi Level in a Doped Conducting Polymer

NASA Astrophysics Data System (ADS)

Zhuo, Jing-Mei; Zhao, Li-Hong; Chia, Perq-Jon; Sim, Wee-Sun; Friend, Richard H.; Ho, Peter K. H.

2008-05-01

The infrared absorption spectrum of the polaron charges at the Fermi level EF in a heavily p-doped conducting poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonic acid) film has been measured using interferogram-modulated Fourier-transform charge-modulation spectroscopy. The spectrum indicates softer phonons and weaker electron-phonon coupling riding on a strongly redshifted Drude-like electronic transition, different from the population-averaged “bulk” spectrum. This provides direct evidence that the EF holes are sufficiently delocalized even in such disordered materials to reside in an energy continuum (band states) while the rest of the hole population resides in self-localized gap states.

Optical conductivity of alpha-Mn

NASA Technical Reports Server (NTRS)

Scoles, K. J.; Christy, R. W.

1982-01-01

The optical constants were measured at room temperature in the photon-energy range 0.6 to 6.5 eV on evaporated thin films. Evaporation conditions were chosen that gave the alpha-Mn crystal structure with reasonably large grains. The optical conductivity was separated into intraband and interband contributions by fitting to the Drude formula at low energies. The results are anomalous in comparison to other 3d transition metals. The free-electron lifetime is exceptionally sort (in agreement with the large dc resistivity of Mn), and the interband transitions seem unusually weak at the lower energies. Possible explanations related to the complicated crystal structure of alpha-Mn are discussed.

Resonance coupling in plasmonic nanomatryoshka homo- and heterodimers

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

Ahmadivand, Arash, E-mail: aahma011@fiu.edu; Sinha, Raju; Pala, Nezih

Here, we examine the electromagnetic (EM) energy coupling and hybridization of plasmon resonances between closely spaced concentric nanoshells known as “nanomatryoshka” (NM) units in symmetric and antisymmetric compositions using the Finite Difference Time Domain (FDTD) analysis. Utilizing plasmon hybridization model, we calculated the energy level diagrams and verified that, in the symmetric dimer (in-phase mode in a homodimer), plasmonic bonding modes are dominant and tunable within the considered bandwidth. In contrast, in the antisymmetric dimer (out-of-phase mode in a heterodimer), due to the lack of the geometrical symmetry, new antibonding modes appear in the extinction profile, and this condition givesmore » rise to repeal of dipolar field coupling. We also studied the extinction spectra and positions of the antibonding and bonding modes excited due to the energy coupling between silver and gold NM units in a heterodimer structure. Our analysis suggest abnormal shifts in the higher energy modes. We propose a method to analyze the behavior of multilayer concentric nanoshell particles in an antisymmetric orientation employing full dielectric function calculations and the Drude model based on interband transitions in metallic components. This study provides a method to predict the behavior of the higher energy plasmon resonant modes in entirely antisymmetric structures such as compositional heterodimers.« less

Role of electron-phonon coupling in finite-temperature dielectric functions of Au, Ag, and Cu

NASA Astrophysics Data System (ADS)

Xu, Meng; Yang, Jia-Yue; Zhang, Shangyu; Liu, Linhua

2017-09-01

Realistic representation of finite temperature dielectric functions of noble metals is crucial in describing the optical properties of advancing applications in plasmonics and optical metamaterials. However, the atomistic origins of the temperature dependence of noble metals' dielectric functions still lack full explanation. In this paper, we implement electronic structure calculations as well as ellipsometry experiments to study the finite temperature dielectric functions of noble metals Au, Ag, and Cu. Theoretically, the intraband dielectric function is described by the Drude model, of which the important quantity electron lifetime is obtained by considering the electron-phonon, electron-electron, and electron-surface scattering mechanism. The electron-phonon coupling is key to determining the temperature dependence of electron lifetime and intraband dielectric function. For the interband dielectric function, it arises from the electronic interband transition. Due to the limitation of incorporating electron-phonon coupling into the interband transition scheme, the temperature dependence of the interband dielectric function is mainly determined by the thermal expansion effect. Experimentally, variable angle spectroscopic ellipsometry measures the dielectric functions of Au and Ag over the temperature range of 300-700 K and spectral range of 2-20 µm. Those experimental measurements are consistent with theoretical results and thus verify the theoretical models for the finite temperature dielectric function.

Dynamic multipopulation and density dependent evolutionary games related to replicator dynamics. A metasimplex concept.

PubMed

Argasinski, Krzysztof

2006-07-01

This paper contains the basic extensions of classical evolutionary games (multipopulation and density dependent models). It is shown that classical bimatrix approach is inconsistent with other approaches because it does not depend on proportion between populations. The main conclusion is that interspecific proportion parameter is important and must be considered in multipopulation models. The paper provides a synthesis of both extensions (a metasimplex concept) which solves the problem intrinsic in the bimatrix model. It allows us to model interactions among any number of subpopulations including density dependence effects. We prove that all modern approaches to evolutionary games are closely related. All evolutionary models (except classical bimatrix approaches) can be reduced to a single population general model by a simple change of variables. Differences between classic bimatrix evolutionary games and a new model which is dependent on interspecific proportion are shown by examples.

Improved CORF model of simple cell combined with non-classical receptive field and its application on edge detection

NASA Astrophysics Data System (ADS)

Sun, Xiao; Chai, Guobei; Liu, Wei; Bao, Wenzhuo; Zhao, Xiaoning; Ming, Delie

2018-02-01

Simple cells in primary visual cortex are believed to extract local edge information from a visual scene. In this paper, inspired by different receptive field properties and visual information flow paths of neurons, an improved Combination of Receptive Fields (CORF) model combined with non-classical receptive fields was proposed to simulate the responses of simple cell's receptive fields. Compared to the classical model, the proposed model is able to better imitate simple cell's physiologic structure with consideration of facilitation and suppression of non-classical receptive fields. And on this base, an edge detection algorithm as an application of the improved CORF model was proposed. Experimental results validate the robustness of the proposed algorithm to noise and background interference.

How to interpret the results of medical time series data analysis: Classical statistical approaches versus dynamic Bayesian network modeling.

PubMed

Onisko, Agnieszka; Druzdzel, Marek J; Austin, R Marshall

2016-01-01

Classical statistics is a well-established approach in the analysis of medical data. While the medical community seems to be familiar with the concept of a statistical analysis and its interpretation, the Bayesian approach, argued by many of its proponents to be superior to the classical frequentist approach, is still not well-recognized in the analysis of medical data. The goal of this study is to encourage data analysts to use the Bayesian approach, such as modeling with graphical probabilistic networks, as an insightful alternative to classical statistical analysis of medical data. This paper offers a comparison of two approaches to analysis of medical time series data: (1) classical statistical approach, such as the Kaplan-Meier estimator and the Cox proportional hazards regression model, and (2) dynamic Bayesian network modeling. Our comparison is based on time series cervical cancer screening data collected at Magee-Womens Hospital, University of Pittsburgh Medical Center over 10 years. The main outcomes of our comparison are cervical cancer risk assessments produced by the three approaches. However, our analysis discusses also several aspects of the comparison, such as modeling assumptions, model building, dealing with incomplete data, individualized risk assessment, results interpretation, and model validation. Our study shows that the Bayesian approach is (1) much more flexible in terms of modeling effort, and (2) it offers an individualized risk assessment, which is more cumbersome for classical statistical approaches.

Bukhvostov-Lipatov model and quantum-classical duality

NASA Astrophysics Data System (ADS)

Bazhanov, Vladimir V.; Lukyanov, Sergei L.; Runov, Boris A.

2018-02-01

The Bukhvostov-Lipatov model is an exactly soluble model of two interacting Dirac fermions in 1 + 1 dimensions. The model describes weakly interacting instantons and anti-instantons in the O (3) non-linear sigma model. In our previous work [arxiv:arXiv:1607.04839] we have proposed an exact formula for the vacuum energy of the Bukhvostov-Lipatov model in terms of special solutions of the classical sinh-Gordon equation, which can be viewed as an example of a remarkable duality between integrable quantum field theories and integrable classical field theories in two dimensions. Here we present a complete derivation of this duality based on the classical inverse scattering transform method, traditional Bethe ansatz techniques and analytic theory of ordinary differential equations. In particular, we show that the Bethe ansatz equations defining the vacuum state of the quantum theory also define connection coefficients of an auxiliary linear problem for the classical sinh-Gordon equation. Moreover, we also present details of the derivation of the non-linear integral equations determining the vacuum energy and other spectral characteristics of the model in the case when the vacuum state is filled by 2-string solutions of the Bethe ansatz equations.

Towards a General Model of Temporal Discounting

ERIC Educational Resources Information Center

van den Bos, Wouter; McClure, Samuel M.

2013-01-01

Psychological models of temporal discounting have now successfully displaced classical economic theory due to the simple fact that many common behavior patterns, such as impulsivity, were unexplainable with classic models. However, the now dominant hyperbolic model of discounting is itself becoming increasingly strained. Numerous factors have…

Driven topological systems in the classical limit

NASA Astrophysics Data System (ADS)

Duncan, Callum W.; Öhberg, Patrik; Valiente, Manuel

2017-03-01

Periodically driven quantum systems can exhibit topologically nontrivial behavior, even when their quasienergy bands have zero Chern numbers. Much work has been conducted on noninteracting quantum-mechanical models where this kind of behavior is present. However, the inclusion of interactions in out-of-equilibrium quantum systems can prove to be quite challenging. On the other hand, the classical counterpart of hard-core interactions can be simulated efficiently via constrained random walks. The noninteracting model, proposed by Rudner et al. [Phys. Rev. X 3, 031005 (2013), 10.1103/PhysRevX.3.031005], has a special point for which the system is equivalent to a classical random walk. We consider the classical counterpart of this model, which is exact at a special point even when hard-core interactions are present, and show how these quantitatively affect the edge currents in a strip geometry. We find that the interacting classical system is well described by a mean-field theory. Using this we simulate the dynamics of the classical system, which show that the interactions play the role of Markovian, or time-dependent disorder. By comparing the evolution of classical and quantum edge currents in small lattices, we find regimes where the classical limit considered gives good insight into the quantum problem.

Simple universal models capture all classical spin physics.

PubMed

De las Cuevas, Gemma; Cubitt, Toby S

2016-03-11

Spin models are used in many studies of complex systems because they exhibit rich macroscopic behavior despite their microscopic simplicity. Here, we prove that all the physics of every classical spin model is reproduced in the low-energy sector of certain "universal models," with at most polynomial overhead. This holds for classical models with discrete or continuous degrees of freedom. We prove necessary and sufficient conditions for a spin model to be universal and show that one of the simplest and most widely studied spin models, the two-dimensional Ising model with fields, is universal. Our results may facilitate physical simulations of Hamiltonians with complex interactions. Copyright © 2016, American Association for the Advancement of Science.

Quantum information processing by a continuous Maxwell demon

NASA Astrophysics Data System (ADS)

Stevens, Josey; Deffner, Sebastian

Quantum computing is believed to be fundamentally superior to classical computing; however quantifying the specific thermodynamic advantage has been elusive. Experimentally motivated, we generalize previous minimal models of discrete demons to continuous state space. Analyzing our model allows one to quantify the thermodynamic resources necessary to process quantum information. By further invoking the semi-classical limit we compare the quantum demon with its classical analogue. Finally, this model also serves as a starting point to study open quantum systems.

Power of one nonclean qubit

NASA Astrophysics Data System (ADS)

Morimae, Tomoyuki; Fujii, Keisuke; Nishimura, Harumichi

2017-04-01

The one-clean qubit model (or the DQC1 model) is a restricted model of quantum computing where only a single qubit of the initial state is pure and others are maximally mixed. Although the model is not universal, it can efficiently solve several problems whose classical efficient solutions are not known. Furthermore, it was recently shown that if the one-clean qubit model is classically efficiently simulated, the polynomial hierarchy collapses to the second level. A disadvantage of the one-clean qubit model is, however, that the clean qubit is too clean: for example, in realistic NMR experiments, polarizations are not high enough to have the perfectly pure qubit. In this paper, we consider a more realistic one-clean qubit model, where the clean qubit is not clean, but depolarized. We first show that, for any polarization, a multiplicative-error calculation of the output probability distribution of the model is possible in a classical polynomial time if we take an appropriately large multiplicative error. The result is in strong contrast with that of the ideal one-clean qubit model where the classical efficient multiplicative-error calculation (or even the sampling) with the same amount of error causes the collapse of the polynomial hierarchy. We next show that, for any polarization lower-bounded by an inverse polynomial, a classical efficient sampling (in terms of a sufficiently small multiplicative error or an exponentially small additive error) of the output probability distribution of the model is impossible unless BQP (bounded error quantum polynomial time) is contained in the second level of the polynomial hierarchy, which suggests the hardness of the classical efficient simulation of the one nonclean qubit model.

Detecting gravitational decoherence with clocks: Limits on temporal resolution from a classical-channel model of gravity

NASA Astrophysics Data System (ADS)

Khosla, Kiran E.; Altamirano, Natacha

2017-05-01

The notion of time is given a different footing in quantum mechanics and general relativity, treated as a parameter in the former and being an observer-dependent property in the latter. From an operational point of view time is simply the correlation between a system and a clock, where an idealized clock can be modeled as a two-level system. We investigate the dynamics of clocks interacting gravitationally by treating the gravitational interaction as a classical information channel. This model, known as the classical-channel gravity (CCG), postulates that gravity is mediated by a fundamentally classical force carrier and is therefore unable to entangle particles gravitationally. In particular, we focus on the decoherence rates and temporal resolution of arrays of N clocks, showing how the minimum dephasing rate scales with N , and the spatial configuration. Furthermore, we consider the gravitational redshift between a clock and a massive particle and show that a classical-channel model of gravity predicts a finite-dephasing rate from the nonlocal interaction. In our model we obtain a fundamental limitation in time accuracy that is intrinsic to each clock.

Evaluation of the mathematical and economic basis for conversion processes in the LEAP energy-economy model

NASA Astrophysics Data System (ADS)

Oblow, E. M.

1982-10-01

An evaluation was made of the mathematical and economic basis for conversion processes in the Long-term Energy Analysis Program (LEAP) energy economy model. Conversion processes are the main modeling subunit in LEAP used to represent energy conversion industries and are supposedly based on the classical economic theory of the firm. Questions about uniqueness and existence of LEAP solutions and their relation to classical equilibrium economic theory prompted the study. An analysis of classical theory and LEAP model equations was made to determine their exact relationship. The conclusions drawn from this analysis were that LEAP theory is not consistent with the classical theory of the firm. Specifically, the capacity factor formalism used by LEAP does not support a classical interpretation in terms of a technological production function for energy conversion processes. The economic implications of this inconsistency are suboptimal process operation and short term negative profits in years where plant operation should be terminated. A new capacity factor formalism, which retains the behavioral features of the original model, is proposed to resolve these discrepancies.

A photoemission moments model using density functional and transfer matrix methods applied to coating layers on surfaces: Theory

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

Jensen, Kevin L.; Finkenstadt, Daniel; Shabaev, Andrew

Recent experimental measurements of a bulk material covered with a small number of graphene layers reported by Yamaguchi et al. [NPJ 2D Mater. Appl. 1, 12 (2017)] (on bialkali) and Liu et al.[Appl. Phys. Lett. 110, 041607 (2017)] (on copper) and the needs of emission models in beam optics codes have lead to substantial changes in a Moments model of photoemission. The changes account for (i) a barrier profile and density of states factor based on density functional theory (DFT) evaluations, (ii) a Drude-Lorentz model of the optical constants and laser penetration depth, and (iii) a transmission probability evaluated bymore » an Airy Transfer Matrix Approach. Importantly, the DFT results lead to a surface barrier profile of a shape similar to both resonant barriers and reflectionless wells: the associated quantum mechanical transmission probabilities are shown to be comparable to those recently required to enable the Moments (and Three Step) model to match experimental data but for reasons very different than the assumption by conventional wisdom that a barrier is responsible. The substantial modifications of the Moments model components, motivated by computational materials methods, are developed. The results prepare the Moments model for use in treating heterostructures and discrete energy level systems (e.g., quantum dots) proposed for decoupling the opposing metrics of performance that undermine the performance of advanced light sources like the x-ray Free Electron Laser. The consequences of the modified components on quan-tum yield, emittance, and emission models needed by beam optics codes are discussed. Published by AIP Publishing. https://doi.org/10.1063/1.5008600« less

A photoemission moments model using density functional and transfer matrix methods applied to coating layers on surfaces: Theory

DOE PAGES

Jensen, Kevin L.; Finkenstadt, Daniel; Shabaev, Andrew; ...

2018-01-28

Recent experimental measurements of a bulk material covered with a small number of graphene layers reported by Yamaguchi et al. [NPJ 2D Mater. Appl. 1, 12 (2017)] (on bialkali) and Liu et al.[Appl. Phys. Lett. 110, 041607 (2017)] (on copper) and the needs of emission models in beam optics codes have lead to substantial changes in a Moments model of photoemission. The changes account for (i) a barrier profile and density of states factor based on density functional theory (DFT) evaluations, (ii) a Drude-Lorentz model of the optical constants and laser penetration depth, and (iii) a transmission probability evaluated bymore » an Airy Transfer Matrix Approach. Importantly, the DFT results lead to a surface barrier profile of a shape similar to both resonant barriers and reflectionless wells: the associated quantum mechanical transmission probabilities are shown to be comparable to those recently required to enable the Moments (and Three Step) model to match experimental data but for reasons very different than the assumption by conventional wisdom that a barrier is responsible. The substantial modifications of the Moments model components, motivated by computational materials methods, are developed. The results prepare the Moments model for use in treating heterostructures and discrete energy level systems (e.g., quantum dots) proposed for decoupling the opposing metrics of performance that undermine the performance of advanced light sources like the x-ray Free Electron Laser. The consequences of the modified components on quan-tum yield, emittance, and emission models needed by beam optics codes are discussed. Published by AIP Publishing. https://doi.org/10.1063/1.5008600« less

On the Relationship between Classical Test Theory and Item Response Theory: From One to the Other and Back

ERIC Educational Resources Information Center

Raykov, Tenko; Marcoulides, George A.

2016-01-01

The frequently neglected and often misunderstood relationship between classical test theory and item response theory is discussed for the unidimensional case with binary measures and no guessing. It is pointed out that popular item response models can be directly obtained from classical test theory-based models by accounting for the discrete…

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

Khrennikov, Andrei

We present fundamentals of a prequantum model with hidden variables of the classical field type. In some sense this is the comeback of classical wave mechanics. Our approach also can be considered as incorporation of quantum mechanics into classical signal theory. All quantum averages (including correlations of entangled systems) can be represented as classical signal averages and correlations.

Leading-order classical Lagrangians for the nonminimal standard-model extension

NASA Astrophysics Data System (ADS)

Reis, J. A. A. S.; Schreck, M.

2018-03-01

In this paper, we derive the general leading-order classical Lagrangian covering all fermion operators of the nonminimal standard-model extension (SME). Such a Lagrangian is considered to be the point-particle analog of the effective field theory description of Lorentz violation that is provided by the SME. At leading order in Lorentz violation, the Lagrangian obtained satisfies the set of five nonlinear equations that govern the map from the field theory to the classical description. This result can be of use for phenomenological studies of classical bodies in gravitational fields.

Evaluation of performance of distributed delay model for chemotherapy-induced myelosuppression.

PubMed

Krzyzanski, Wojciech; Hu, Shuhua; Dunlavey, Michael

2018-04-01

The distributed delay model has been introduced that replaces the transit compartments in the classic model of chemotherapy-induced myelosuppression with a convolution integral. The maturation of granulocyte precursors in the bone marrow is described by the gamma probability density function with the shape parameter (ν). If ν is a positive integer, the distributed delay model coincides with the classic model with ν transit compartments. The purpose of this work was to evaluate performance of the distributed delay model with particular focus on model deterministic identifiability in the presence of the shape parameter. The classic model served as a reference for comparison. Previously published white blood cell (WBC) count data in rats receiving bolus doses of 5-fluorouracil were fitted by both models. The negative two log-likelihood objective function (-2LL) and running times were used as major markers of performance. Local sensitivity analysis was done to evaluate the impact of ν on the pharmacodynamics response WBC. The ν estimate was 1.46 with 16.1% CV% compared to ν = 3 for the classic model. The difference of 6.78 in - 2LL between classic model and the distributed delay model implied that the latter performed significantly better than former according to the log-likelihood ratio test (P = 0.009), although the overall performance was modestly better. The running times were 1 s and 66.2 min, respectively. The long running time of the distributed delay model was attributed to computationally intensive evaluation of the convolution integral. The sensitivity analysis revealed that ν strongly influences the WBC response by controlling cell proliferation and elimination of WBCs from the circulation. In conclusion, the distributed delay model was deterministically identifiable from typical cytotoxic data. Its performance was modestly better than the classic model with significantly longer running time.

The need for data science in epidemic modelling. Comment on: "Mathematical models to characterize early epidemic growth: A review" by Gerardo Chowell et al.

NASA Astrophysics Data System (ADS)

Danon, Leon; Brooks-Pollock, Ellen

2016-09-01

In their review, Chowell et al. consider the ability of mathematical models to predict early epidemic growth [1]. In particular, they question the central prediction of classical differential equation models that the number of cases grows exponentially during the early stages of an epidemic. Using examples including HIV and Ebola, they argue that classical models fail to capture key qualitative features of early growth and describe a selection of models that do capture non-exponential epidemic growth. An implication of this failure is that predictions may be inaccurate and unusable, highlighting the need for care when embarking upon modelling using classical methodology. There remains a lack of understanding of the mechanisms driving many observed epidemic patterns; we argue that data science should form a fundamental component of epidemic modelling, providing a rigorous methodology for data-driven approaches, rather than trying to enforce established frameworks. The need for refinement of classical models provides a strong argument for the use of data science, to identify qualitative characteristics and pinpoint the mechanisms responsible for the observed epidemic patterns.

Anomalous metallic state with strong charge fluctuations in BaxTi8O16 +δ revealed by hard x-ray photoemission spectroscopy

NASA Astrophysics Data System (ADS)

Dash, S.; Kajita, T.; Okawa, M.; Saitoh, T.; Ikenaga, E.; Saini, N. L.; Katsufuji, T.; Mizokawa, T.

2018-04-01

We have studied a charge-orbital driven metal-insulator transition (MIT) in hollandite-type BaxTi8O16 +δ by means of hard x-ray photoemission spectroscopy (HAXPES). The Ti 2 p HAXPES indicates strong Ti3 +/Ti4 + charge fluctuation in the metallic phase above the MIT temperature. The metallic phase is characterized by a power-law spectral function near the Fermi level which would be a signature of bad metal with non-Drude polaronic behavior. The power-law spectral shape is associated with the large Seebeck coefficient of the metallic phase in BaxTi8O16 +δ .

Observations of non-linear plasmon damping in dense plasmas

NASA Astrophysics Data System (ADS)

Witte, B. B. L.; Sperling, P.; French, M.; Recoules, V.; Glenzer, S. H.; Redmer, R.

2018-05-01

We present simulations using finite-temperature density-functional-theory molecular-dynamics to calculate dynamic dielectric properties in warm dense aluminum. The comparison between exchange-correlation functionals in the Perdew, Burke, Ernzerhof approximation, Strongly Constrained and Appropriately Normed Semilocal Density Functional, and Heyd, Scuseria, Ernzerhof (HSE) approximation indicates evident differences in the electron transition energies, dc conductivity, and Lorenz number. The HSE calculations show excellent agreement with x-ray scattering data [Witte et al., Phys. Rev. Lett. 118, 225001 (2017)] as well as dc conductivity and absorption measurements. These findings demonstrate non-Drude behavior of the dynamic conductivity above the Cooper minimum that needs to be taken into account to determine optical properties in the warm dense matter regime.

77 FR 33083 - Airworthiness Directives; WACO Classic Aircraft Corporation Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2012-06-05

... Airworthiness Directives; WACO Classic Aircraft Corporation Airplanes AGENCY: Federal Aviation Administration... directive (AD) for certain WACO Classic Aircraft Corporation Models 2T-1A, 2T-1A-1, and 2T-1A-2 airplanes... information identified in this AD, contact WACO Classic Aircraft Corporation; 15955 South Airport Rd., Battle...

Classical Influence on the Founding of the American Republic.

ERIC Educational Resources Information Center

Molanphy, Helen M.

The founding fathers of the United States were products of a classical education, and they used the Greek and Roman classics as republican models and classical virtues. In their writings, the founders frequently associated liberty and republicanism with the ancient commonwealths. John Adams spoke on three separate occasions of the need to reflect…

Classical Trajectories and Quantum Spectra

NASA Technical Reports Server (NTRS)

Mielnik, Bogdan; Reyes, Marco A.

1996-01-01

A classical model of the Schrodinger's wave packet is considered. The problem of finding the energy levels corresponds to a classical manipulation game. It leads to an approximate but non-perturbative method of finding the eigenvalues, exploring the bifurcations of classical trajectories. The role of squeezing turns out decisive in the generation of the discrete spectra.

Quantum mechanical models for the Fermi shuttle

NASA Astrophysics Data System (ADS)

Sternberg, James; Ovchinnikov, S. Yu.; Macek, J. H.

2009-05-01

Although the Fermi shuttle was originally proposed as an explanation for highly energetic cosmic rays, it is also a mechanism for the production of high energy electrons in atomic collisions [1]. The Fermi shuttle is usually thought of as a classical effect and most models of this process rely on classical or semi-classical approximations. In this work we explore several quantum mechanical models for ion-atom collisions and examine the evidence for the Fermi shuttle in these models. [4pt] [1] B. Sulik, Cs. Koncz, K. Tok'esi, A. Orb'an, and D. Ber'enyi, Phys Rev. Lett. 88 073201 (2002)

Equilibriumizing all food chain chaos through reproductive efficiency.

PubMed

Deng, Bo

2006-12-01

The intraspecific interference of a top-predator is incorporated into a classical mathematical model for three-trophic food chains. All chaos types known to the classical model are shown to exist for this comprehensive model. It is further demonstrated that if the top-predator reproduces at high efficiency, then all chaotic dynamics will change to a stable coexisting equilibrium, a novel property not found in the classical model. This finding gives a mechanistic explanation to the question of why food chain chaos is rare in the field. It also suggests that high reproductive efficiency of top-predators tends to stabilize food chains.

A double-slit experiment for non-classical interference effects in decision making.

PubMed

La Mura, Pierfrancesco

2014-01-01

We discuss the possible nature and role of non-physical entanglement, and the classical vs. non-classical interface, in models of human decision-making. We also introduce an experimental setting designed after the double-slit experiment in physics, and discuss how it could be used to discriminate between classical and non-classical interference effects in human decisions. Copyright © 2013 Cognitive Science Society, Inc.

Communication: Note on detailed balance in symmetrical quasi-classical models for electronically non-adiabatic dynamics

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

Miller, William H., E-mail: millerwh@berkeley.edu; Cotton, Stephen J., E-mail: StephenJCotton47@gmail.com

2015-04-07

It is noted that the recently developed symmetrical quasi-classical (SQC) treatment of the Meyer-Miller (MM) model for the simulation of electronically non-adiabatic dynamics provides a good description of detailed balance, even though the dynamics which results from the classical MM Hamiltonian is “Ehrenfest dynamics” (i.e., the force on the nuclei is an instantaneous coherent average over all electronic states). This is seen to be a consequence of the SQC windowing methodology for “processing” the results of the trajectory calculation. For a particularly simple model discussed here, this is shown to be true regardless of the choice of windowing function employedmore » in the SQC model, and for a more realistic full classical molecular dynamics simulation, it is seen to be maintained correctly for very long time.« less

Towards a New Functional Anatomy of Language

ERIC Educational Resources Information Center

Poeppel, David; Hickok, Gregory

2004-01-01

The classical brain-language model derived from the work of Broca, Wernicke, Lichtheim, Geschwind, and others has been useful as a heuristic model that stimulates research and as a clinical model that guides diagnosis. However, it is now uncontroversial that the classical model is (i) empirically wrong in that it cannot account for the range of…

Modelling Systems of Classical/Quantum Identical Particles by Focusing on Algorithms

ERIC Educational Resources Information Center

Guastella, Ivan; Fazio, Claudio; Sperandeo-Mineo, Rosa Maria

2012-01-01

A procedure modelling ideal classical and quantum gases is discussed. The proposed approach is mainly based on the idea that modelling and algorithm analysis can provide a deeper understanding of particularly complex physical systems. Appropriate representations and physical models able to mimic possible pseudo-mechanisms of functioning and having…

Regular black holes from semi-classical down to Planckian size

NASA Astrophysics Data System (ADS)

Spallucci, Euro; Smailagic, Anais

In this paper, we review various models of curvature singularity free black holes (BHs). In the first part of the review, we describe semi-classical solutions of the Einstein equations which, however, contains a “quantum” input through the matter source. We start by reviewing the early model by Bardeen where the metric is regularized by-hand through a short-distance cutoff, which is justified in terms of nonlinear electro-dynamical effects. This toy-model is useful to point-out the common features shared by all regular semi-classical black holes. Then, we solve Einstein equations with a Gaussian source encoding the quantum spread of an elementary particle. We identify, the a priori arbitrary, Gaussian width with the Compton wavelength of the quantum particle. This Compton-Gauss model leads to the estimate of a terminal density that a gravitationally collapsed object can achieve. We identify this density to be the Planck density, and reformulate the Gaussian model assuming this as its peak density. All these models, are physically reliable as long as the BH mass is big enough with respect to the Planck mass. In the truly Planckian regime, the semi-classical approximation breaks down. In this case, a fully quantum BH description is needed. In the last part of this paper, we propose a nongeometrical quantum model of Planckian BHs implementing the Holographic Principle and realizing the “classicalization” scenario recently introduced by Dvali and collaborators. The classical relation between the mass and radius of the BH emerges only in the classical limit, far away from the Planck scale.

Quantum-like model of processing of information in the brain based on classical electromagnetic field.

PubMed

Khrennikov, Andrei

2011-09-01

We propose a model of quantum-like (QL) processing of mental information. This model is based on quantum information theory. However, in contrast to models of "quantum physical brain" reducing mental activity (at least at the highest level) to quantum physical phenomena in the brain, our model matches well with the basic neuronal paradigm of the cognitive science. QL information processing is based (surprisingly) on classical electromagnetic signals induced by joint activity of neurons. This novel approach to quantum information is based on representation of quantum mechanics as a version of classical signal theory which was recently elaborated by the author. The brain uses the QL representation (QLR) for working with abstract concepts; concrete images are described by classical information theory. Two processes, classical and QL, are performed parallely. Moreover, information is actively transmitted from one representation to another. A QL concept given in our model by a density operator can generate a variety of concrete images given by temporal realizations of the corresponding (Gaussian) random signal. This signal has the covariance operator coinciding with the density operator encoding the abstract concept under consideration. The presence of various temporal scales in the brain plays the crucial role in creation of QLR in the brain. Moreover, in our model electromagnetic noise produced by neurons is a source of superstrong QL correlations between processes in different spatial domains in the brain; the binding problem is solved on the QL level, but with the aid of the classical background fluctuations. Copyright © 2011 Elsevier Ireland Ltd. All rights reserved.

Effect of the Modified Glasgow Coma Scale Score Criteria for Mild Traumatic Brain Injury on Mortality Prediction: Comparing Classic and Modified Glasgow Coma Scale Score Model Scores of 13

PubMed Central

Mena, Jorge Humberto; Sanchez, Alvaro Ignacio; Rubiano, Andres M.; Peitzman, Andrew B.; Sperry, Jason L.; Gutierrez, Maria Isabel; Puyana, Juan Carlos

2011-01-01

Objective The Glasgow Coma Scale (GCS) classifies Traumatic Brain Injuries (TBI) as Mild (14–15); Moderate (9–13) or Severe (3–8). The ATLS modified this classification so that a GCS score of 13 is categorized as mild TBI. We investigated the effect of this modification on mortality prediction, comparing patients with a GCS of 13 classified as moderate TBI (Classic Model) to patients with GCS of 13 classified as mild TBI (Modified Model). Methods We selected adult TBI patients from the Pennsylvania Outcome Study database (PTOS). Logistic regressions adjusting for age, sex, cause, severity, trauma center level, comorbidities, and isolated TBI were performed. A second evaluation included the time trend of mortality. A third evaluation also included hypothermia, hypotension, mechanical ventilation, screening for drugs, and severity of TBI. Discrimination of the models was evaluated using the area under receiver operating characteristic curve (AUC). Calibration was evaluated using the Hoslmer-Lemershow goodness of fit (GOF) test. Results In the first evaluation, the AUCs were 0.922 (95 %CI, 0.917–0.926) and 0.908 (95 %CI, 0.903–0.912) for classic and modified models, respectively. Both models showed poor calibration (p<0.001). In the third evaluation, the AUCs were 0.946 (95 %CI, 0.943 – 0.949) and 0.938 (95 %CI, 0.934 –0.940) for the classic and modified models, respectively, with improvements in calibration (p=0.30 and p=0.02 for the classic and modified models, respectively). Conclusion The lack of overlap between ROC curves of both models reveals a statistically significant difference in their ability to predict mortality. The classic model demonstrated better GOF than the modified model. A GCS of 13 classified as moderate TBI in a multivariate logistic regression model performed better than a GCS of 13 classified as mild. PMID:22071923

Classical Causal Models for Bell and Kochen-Specker Inequality Violations Require Fine-Tuning

NASA Astrophysics Data System (ADS)

Cavalcanti, Eric G.

2018-04-01

Nonlocality and contextuality are at the root of conceptual puzzles in quantum mechanics, and they are key resources for quantum advantage in information-processing tasks. Bell nonlocality is best understood as the incompatibility between quantum correlations and the classical theory of causality, applied to relativistic causal structure. Contextuality, on the other hand, is on a more controversial foundation. In this work, I provide a common conceptual ground between nonlocality and contextuality as violations of classical causality. First, I show that Bell inequalities can be derived solely from the assumptions of no signaling and no fine-tuning of the causal model. This removes two extra assumptions from a recent result from Wood and Spekkens and, remarkably, does not require any assumption related to independence of measurement settings—unlike all other derivations of Bell inequalities. I then introduce a formalism to represent contextuality scenarios within causal models and show that all classical causal models for violations of a Kochen-Specker inequality require fine-tuning. Thus, the quantum violation of classical causality goes beyond the case of spacelike-separated systems and already manifests in scenarios involving single systems.

How the laser-induced ionization of transparent solids can be suppressed

NASA Astrophysics Data System (ADS)

Gruzdev, Vitaly

2013-12-01

A capability to suppress laser-induced ionization of dielectric crystals in controlled and predictable way can potentially result in substantial improvement of laser damage threshold of optical materials. The traditional models that employ the Keldysh formula do not predict any suppression of the ionization because of the oversimplified description of electronic energy bands underlying the Keldysh formula. To fix this gap, we performed numerical simulations of time evolution of conduction-band electron density for a realistic cosine model of electronic bands characteristic of wide-band-gap cubic crystals. The simulations include contributions from the photo-ionization (evaluated by the Keldysh formula and by the formula for the cosine band of volume-centered cubic crystals) and from the avalanche ionization (evaluated by the Drude model). Maximum conduction-band electron density is evaluated from a single rate equation as a function of peak intensity of femtosecond laser pulses for alkali halide crystals. Results obtained for high-intensity femtosecond laser pulses demonstrate that the ionization can be suppressed by proper choice of laser parameters. In case of the Keldysh formula, the peak electron density exhibits saturation followed by gradual increase. For the cosine band, the electron density increases with irradiance within the low-intensity multiphoton regime and switches to decrease with intensity approaching threshold of the strong singularity of the ionization rate characteristic of the cosine band. Those trends are explained with specific modifications of band structure by electric field of laser pulses.

Electrons in strong electromagnetic fields: spin effects and radiation reaction (Conference Presentation)

NASA Astrophysics Data System (ADS)

Bauke, Heiko; Wen, Meng; Keitel, Christoph H.

2017-05-01

Various different classical models of electrons including their spin degree of freedom are commonly applied to describe the coupled dynamics of relativistic electron motion and spin precession in strong electromagnetic fields. The spin dynamics is usually governed by the Thomas-Bargmann-Michel-Telegdi equation [1, 2] in these models, while the electron's orbital motion follows the (modified) Lorentz force and a spin-dependent Stern-Gerlach force. Various classical models can lead to different or even contradicting predictions how the spin degree of freedom modifies the electron's orbital motion when the electron moves in strong electromagnetic fields. This discrepancy is rooted in the model-specific energy dependency of the spin induced relativistic Stern-Gerlach force acting on the electron. The Frenkel model [3, 4] and the classical Foldy-Wouthuysen model 5 are compared exemplarily against each other and against the quantum mechanical Dirac equation in order to identify parameter regimes where these classical models make different predictions [6, 7]. Our theoretical results allow for experimental tests of these models. In the setup of the longitudinal Stern-Gerlach effect, the Frenkel model and classical Foldy-Wouthuysen model lead in the relativistic limit to qualitatively different spin effects on the electron trajectory. Furthermore, it is demonstrated that in tightly focused beams in the near infrared the effect of the Stern-Gerlach force of the Frenkel model becomes sufficiently large to be potentially detectable in an experiment. Among the classical spin models, the Frenkel model is certainly prominent for its long history and its wide application. Our results, however, suggest that the classical Foldy-Wouthuysen model is superior as it is qualitatively in better agreement with the quantum mechanical Dirac equation. In ultra strong laser setups at parameter regimes where effects of the Stern-Gerlach force become relevant also radiation reaction effects are expected to set in. We incorporate radiation reaction classically via the Landau-Lifshitz equation and demonstrate that although radiation reaction effects can have a significant effect on the electron trajectory, the Frenkel model and the classical Foldy-Wouthuysen model remain distinguishable also if radiation reaction effects are taken into account. Our calculations are also suitable to verify the Landau-Lifshitz equation for the radiation reaction of electrons and other spin one-half particles. 1. Thomas, L. H., "I. The kinematics of an electron with an axis," The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science 3(13), 1-22 (1927). 2. Bargmann, V., Michel, L., and Telegdi, V. L., "Precession of the polarization of particles moving in a homogeneous electromagnetic field," Phys. Rev. Lett. 2(10), 435-436 (1959). 3. Frenkel, J., "Die Elektrodynamik des rotierenden Elektrons," Z. Phys. 37(4-5), 243-262 (1926). 4. Frenkel, J., "Spinning electrons," Nature (London) 117(2949), 653-654 (1926). 5. Silenko, A. J., "Foldy-Wouthyusen transformation and semiclassical limit for relativistic particles in strong external fields," Phys. Rev. A 77(1), 012116 (2008). 6. Wen, M., Bauke, H., and Keitel, C. H., "Identifying the Stern-Gerlach force of classical electron dynamics," Sci. Rep. 6, 31624 (2016). 7. Wen, M., Keitel, C. H., and Bauke, H., "Spin one-half particles in strong electromagnetic fields: spin effects and radiation reaction," arXiv:1610.08951 (2016).

Enhanced auditory temporal gap detection in listeners with musical training.

PubMed

Mishra, Srikanta K; Panda, Manas R; Herbert, Carolyn

2014-08-01

Many features of auditory perception are positively altered in musicians. Traditionally auditory mechanisms in musicians are investigated using the Western-classical musician model. The objective of the present study was to adopt an alternative model-Indian-classical music-to further investigate auditory temporal processing in musicians. This study presents that musicians have significantly lower across-channel gap detection thresholds compared to nonmusicians. Use of the South Indian musician model provides an increased external validity for the prediction, from studies on Western-classical musicians, that auditory temporal coding is enhanced in musicians.

Classical conformality in the Standard Model from Coleman’s theory

NASA Astrophysics Data System (ADS)

Kawana, Kiyoharu

2016-09-01

The classical conformality (CC) is one of the possible candidates for explaining the gauge hierarchy of the Standard Model (SM). We show that it is naturally obtained from the Coleman’s theory on baby universe.

Analogies of the classical Euler top with a rotor to spin squeezing and quantum phase transitions in a generalized Lipkin-Meshkov-Glick model.

PubMed

Opatrný, Tomáš; Richterek, Lukáš; Opatrný, Martin

2018-01-31

We show that the classical model of Euler top (freely rotating, generally asymmetric rigid body), possibly supplemented with a rotor, corresponds to a generalized Lipkin-Meshkov-Glick (LMG) model describing phenomena of various branches of quantum physics. Classical effects such as free precession of a symmetric top, Feynman's wobbling plate, tennis-racket instability and the Dzhanibekov effect, attitude control of satellites by momentum wheels, or twisting somersault dynamics, have their counterparts in quantum effects that include spin squeezing by one-axis twisting and two-axis countertwisting, transitions between the Josephson and Rabi regimes of a Bose-Einstein condensate in a double-well potential, and other quantum critical phenomena. The parallels enable us to expand the range of explored quantum phase transitions in the generalized LMG model, as well as to present a classical analogy of the recently proposed LMG Floquet time crystal.

Finite-size anomalies of the Drude weight: Role of symmetries and ensembles

NASA Astrophysics Data System (ADS)

Sánchez, R. J.; Varma, V. K.

2017-12-01

We revisit the numerical problem of computing the high temperature spin stiffness, or Drude weight, D of the spin-1 /2 X X Z chain using exact diagonalization to systematically analyze its dependence on system symmetries and ensemble. Within the canonical ensemble and for states with zero total magnetization, we find D vanishes exactly due to spin-inversion symmetry for all but the anisotropies Δ˜M N=cos(π M /N ) with N ,M ∈Z+ coprimes and N >M , provided system sizes L ≥2 N , for which states with different spin-inversion signature become degenerate due to the underlying s l2 loop algebra symmetry. All these loop-algebra degenerate states carry finite currents which we conjecture [based on data from the system sizes and anisotropies Δ˜M N (with N

Lithium intercalation in sputter deposited antimony-doped tin oxide thin films: Evidence from electrochemical and optical measurements

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

Montero, J., E-mail: jose.montero@angstrom.uu.se; Granqvist, C. G.; Niklasson, G. A.

2014-04-21

Transparent conducting oxides are used as transparent electrical contacts in a variety of applications, including in electrochromic smart windows. In the present work, we performed a study of transparent conducting antimony-doped tin oxide (ATO) thin films by chronopotentiometry in a Li{sup +}-containing electrolyte. The open circuit potential vs. Li was used to investigate ATO band lineups, such as those of the Fermi level and the ionization potential, as well as the dependence of these lineups on the preparation conditions for ATO. Evidence was found for Li{sup +} intercalation when a current pulse was set in a way so as tomore » drive ions from the electrolyte into the ATO lattice. Galvanostatic intermittent titration was then applied to determine the lithium diffusion coefficient within the ATO lattice. The electrochemical density of states of the conducting oxide was studied by means of the transient voltage recorded during the chronopotentiometry experiments. These measurements were possible because, as Li{sup +} intercalation took place, charge compensating electrons filled the lowest part of the conduction band in ATO. Furthermore, the charge insertion modified the optical properties of ATO according to the Drude model.« less

Anomalous phonon behavior in superconducting CaKFe 4 As 4 : An optical study

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

Yang, Run; Dai, Yaomin; Xu, Bing

Here, the temperature dependence of ab-plane optical conductivity of CaKFe 4As 4 has been measured below and above its superconducting transition temperature T c≃35.5 K. In the normal state, analysis with the two-Drude model reveals a T-linear scattering rate for the coherent response, which suggests strong spin-fluctuation scattering. Below the superconducting transition, the optical conductivity below 120 cm –1 vanishes, indicating nodeless gap(s). The Mattis-Bardeen fitting in the superconducting state gives two gaps of Δ 1 ≃ 9 meV and Δ 2 ≃ 14 meV, in good agreement with recent angle-resolved photoemission spectroscopy (ARPES) results. In addition, around 255 cmmore » –1, we observe two different infrared-active Fe-As modes with obvious asymmetric lineshape, originating from strong coupling between lattice vibrations and spin or charge excitations. Considering a moderate Hund's rule coupling determined from spectral weight analysis, we propose that the strong fluctuations induced by the coupling between itinerant carriers and local moments may affect the phonon mode, and the electron-phonon coupling through the spin channel is likely to play an important role in the unconventional pairing in iron-based superconductors.« less

Low-loss and tunable near-zero-epsilon titanium nitride

NASA Astrophysics Data System (ADS)

Popović, M.; Novaković, M.; Schmidt, E.; Schöppe, P.; Bibić, N.; Ronning, C.; Rakočević, Z.

2017-10-01

Titanium nitride (TiN) has emerged as alternative plasmonic material in the visible and near-infrared spectral range due to its metallic properties. We studied the influence of silver ion implantation (fluence range from 0.5 × 1016-6 × 1016 ions/cm2) on the structural and optical properties of reactively sputtered 260 nm thick TiN films. The columnar structure was partially destroyed by the irradiation and up to 5 at.% of Ag was incorporated into the films within the projected ion range. The formation of cubic Ag nanoparticles with size of 1-2 nm was observed by high resolution transmission electron microscopy and subsequent fast Fourier transform analysis. This presence of Ag within the TiN matrix drastically changes both the real and imaginary component of the dielectric function and provides low optical losses. A Drude Lorentz dielectric analysis based on free electron and oscillator model are carried out to describe the silver influence on the optical behavior of TiN. With increasing ion fluence, the unscreened plasma frequency decreased and broadening increased. The energy, strength and broadening of the interband transitions were studied with respect to the silver ion fluence and correlated with the microstructural changes induced in TiN films.

Determination of a refractive index and an extinction coefficient of standard production of CVD-graphene.

PubMed

Ochoa-Martínez, Efraín; Gabás, Mercedes; Barrutia, Laura; Pesquera, Amaia; Centeno, Alba; Palanco, Santiago; Zurutuza, Amaia; Algora, Carlos

2015-01-28

The refractive index and extinction coefficient of chemical vapour deposition grown graphene are determined by ellipsometry analysis. Graphene films were grown on copper substrates and transferred as both monolayers and bilayers onto SiO2/Si substrates by using standard manufacturing procedures. The chemical nature and thickness of residual debris formed after the transfer process were elucidated using photoelectron spectroscopy. The real layered structure so deduced has been used instead of the nominal one as the input in the ellipsometry analysis of monolayer and bilayer graphene, transferred onto both native and thermal silicon oxide. The effect of these contamination layers on the optical properties of the stacked structure is noticeable both in the visible and the ultraviolet spectral regions, thus masking the graphene optical response. Finally, the use of heat treatment under a nitrogen atmosphere of the graphene-based stacked structures, as a method to reduce the water content of the sample, and its effect on the optical response of both graphene and the residual debris layer are presented. The Lorentz-Drude model proposed for the optical response of graphene fits fairly well the experimental ellipsometric data for all the analysed graphene-based stacked structures.

Electron dynamics and prompt ablation of aluminum surface excited by intense femtosecond laser pulse

NASA Astrophysics Data System (ADS)

Ionin, A. A.; Kudryashov, S. I.; Makarov, S. V.; Seleznev, L. V.; Sinitsyn, D. V.

2014-12-01

Thin aluminum film homogeneously heated by intense IR femtosecond laser pulses exhibits on the excitation timescale consequent fluence-dependent rise and drop of the IR-pump self-reflectivity, followed by its final saturation at higher fluences F > 0.3 J/cm2. This prompt optical dynamics correlates with the initial monotonic increase in the accompanying laser-induced electron emission, which is succeeded by its non-linear (three-photon) increase for F > 0.3 J/cm2. The underlying electronic dynamics is related to the initial saturation of IR resonant interband transitions in this material, followed by its strong instantaneous electronic heating via intraband transitions during the pump pulse resulting in thermionic emission. Above the threshold fluence of 0.3 J/cm2, the surface electronic heating is balanced during the pump pulse by simultaneous cooling via intense plasma removal (prompt ablation). The relationship between the deposited volume energy density in the film and its prompt electronic temperature derived from the self-reflection measurements using a Drude model, demonstrates a kind of electron "liquid-vapor" phase transition, driven by strong cubic optical non-linearity of the photo-excited aluminum.

Anomalous phonon behavior in superconducting CaKFe 4 As 4 : An optical study

DOE PAGES

Yang, Run; Dai, Yaomin; Xu, Bing; ...

2017-02-08

Here, the temperature dependence of ab-plane optical conductivity of CaKFe 4As 4 has been measured below and above its superconducting transition temperature T c≃35.5 K. In the normal state, analysis with the two-Drude model reveals a T-linear scattering rate for the coherent response, which suggests strong spin-fluctuation scattering. Below the superconducting transition, the optical conductivity below 120 cm –1 vanishes, indicating nodeless gap(s). The Mattis-Bardeen fitting in the superconducting state gives two gaps of Δ 1 ≃ 9 meV and Δ 2 ≃ 14 meV, in good agreement with recent angle-resolved photoemission spectroscopy (ARPES) results. In addition, around 255 cmmore » –1, we observe two different infrared-active Fe-As modes with obvious asymmetric lineshape, originating from strong coupling between lattice vibrations and spin or charge excitations. Considering a moderate Hund's rule coupling determined from spectral weight analysis, we propose that the strong fluctuations induced by the coupling between itinerant carriers and local moments may affect the phonon mode, and the electron-phonon coupling through the spin channel is likely to play an important role in the unconventional pairing in iron-based superconductors.« less

Liquid gallium and the eutectic gallium indium (EGaIn) alloy: Dielectric functions from 1.24 to 3.1 eV by electrochemical reduction of surface oxides

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

Morales, Daniel; Yu, Zhiyuan; Dickey, Michael D., E-mail: mddickey@ncsu.edu, E-mail: aspnes@ncsu.edu

Liquid metals based on gallium are promising materials for soft, stretchable, and shape reconfigurable electromagnetic devices. The behavior of these metals relates directly to the thicknesses of their surface oxide layers, which can be determined nondestructively by ellipsometry if their dielectric functions ε are known. This paper reports on the dielectric functions of liquid gallium and the eutectic gallium indium (EGaIn) alloy from 1.24 to 3.1 eV at room temperature, measured by spectroscopic ellipsometry. Overlayer-induced artifacts, a continuing problem in optical measurements of these highly reactive metals, are eliminated by applying an electrochemically reductive potential to the surface of the metalmore » immersed in an electrolyte. This technique enables measurements at ambient conditions while avoiding the complications associated with removing overlayers in a vacuum environment. The dielectric responses of both metals are closely represented by the Drude model. The EGaIn data suggest that in the absence of an oxide the surface is In-enriched, consistent with the previous vacuum-based studies. Possible reasons for discrepancies with previous measurements are discussed.« less

Classical analogs for Rabi-oscillations, Ramsey-fringes, and spin-echo in Josephson junctions

NASA Astrophysics Data System (ADS)

Marchese, J. E.; Cirillo, M.; Grønbech-Jensen, N.

2007-08-01

We investigate the results of recently published experiments on the quantum behavior of Josephson circuits in terms of the classical modeling based on the resistively and capacitively-shunted (RCSJ) junction model. Our analysis shows evidence for a close analogy between the nonlinear behavior of a pulsed microwave-driven Josephson junction at low temperature and low dissipation and the experimental observations reported for the Josephson circuits. Specifically, we demonstrate that Rabi-oscillations, Ramsey-fringes, and spin-echo observations are not phenomena with a unique quantum interpretation. In fact, they are natural consequences of transients to phase-locking in classical nonlinear dynamics and can be observed in a purely classical model of a Josephson junction when the experimental recipe for the application of microwaves is followed and the experimental detection scheme followed. We therefore conclude that classical nonlinear dynamics can contribute to the understanding of relevant experimental observations of Josephson response to various microwave perturbations at very low temperature and low dissipation.

Classical and quantum localization and delocalization in the Fermi accelerator, kicked rotor and two-sided kicked rotor models

NASA Astrophysics Data System (ADS)

Zaslavsky, M.

1996-06-01

The phenomena of dynamical localization, both classical and quantum, are studied in the Fermi accelerator model. The model consists of two vertical oscillating walls and a ball bouncing between them. The classical localization boundary is calculated in the case of ``sinusoidal velocity transfer'' [A. J. Lichtenberg and M. A. Lieberman, Regular and Stochastic Motion (Springer-Verlag, Berlin, 1983)] on the basis of the analysis of resonances. In the case of the ``sawtooth'' wall velocity we show that the quantum localization is determined by the analytical properties of the canonical transformations to the action and angle coordinates of the unperturbed Hamiltonian, while the existence of the classical localization is determined by the number of continuous derivatives of the distance between the walls with respect to time.

Quasiparticle properties at microwave frequencies in the underdoped YBa2Cu3O7-δ thin films

NASA Astrophysics Data System (ADS)

Hsing, Lai

2004-03-01

Microstrip ring resonators with quality factor (Q) over 10^4 at temperature 5 K were fabricated using the double-side YBa_2Cu_3O_7-δ (YBCO) films deposited on LaAlO3 (LAO) substrates. By placing a narrow gap in the ring resonator, the original fundamental resonating mode (3.61 GHz) splits into two modes (1.80 GHz and 5.33 GHz) with distinct resonating frequencies. The samples allow us to determine the temperature and the frequency dependences of penetration depth and microwave conductivity for various underdoped-cuprates by using Drude formula and the modified two-fluid model. The natures of the order parameter of high-Tc superconductivity in the underdoped cases are shown to be of d-wave type in an exact manner. In particular, the Fermi-liquid correction factor α ^2 and the vertex correction factor β from the model, proposed by Wen and Lee, can be estimated that α ^2 is doping independent in the underdoped regime and β decreases as oxygen content is decreasing in our experiment data. All these results are independent of frequencies as well. The results reveal that the interaction between quasiparticles is insensitive dependence of the impurity concentrations due to oxygen deficiency on the CuO chain and the impurity potential for forward scattering approaches the same as back scattering with more oxygen deficiency.

The modified Black-Scholes model via constant elasticity of variance for stock options valuation

NASA Astrophysics Data System (ADS)

Edeki, S. O.; Owoloko, E. A.; Ugbebor, O. O.

2016-02-01

In this paper, the classical Black-Scholes option pricing model is visited. We present a modified version of the Black-Scholes model via the application of the constant elasticity of variance model (CEVM); in this case, the volatility of the stock price is shown to be a non-constant function unlike the assumption of the classical Black-Scholes model.

A quantum–quantum Metropolis algorithm

PubMed Central

Yung, Man-Hong; Aspuru-Guzik, Alán

2012-01-01

The classical Metropolis sampling method is a cornerstone of many statistical modeling applications that range from physics, chemistry, and biology to economics. This method is particularly suitable for sampling the thermal distributions of classical systems. The challenge of extending this method to the simulation of arbitrary quantum systems is that, in general, eigenstates of quantum Hamiltonians cannot be obtained efficiently with a classical computer. However, this challenge can be overcome by quantum computers. Here, we present a quantum algorithm which fully generalizes the classical Metropolis algorithm to the quantum domain. The meaning of quantum generalization is twofold: The proposed algorithm is not only applicable to both classical and quantum systems, but also offers a quantum speedup relative to the classical counterpart. Furthermore, unlike the classical method of quantum Monte Carlo, this quantum algorithm does not suffer from the negative-sign problem associated with fermionic systems. Applications of this algorithm include the study of low-temperature properties of quantum systems, such as the Hubbard model, and preparing the thermal states of sizable molecules to simulate, for example, chemical reactions at an arbitrary temperature. PMID:22215584

A Model Plant for a Biology Curriculum: Spider Flower ("Cleome Hasslerana L.")

ERIC Educational Resources Information Center

Marquard, Robert D.; Steinback, Rebecca

2009-01-01

Major advances in fundamental science are developed using model systems. Classic examples of model systems include Mendel's work with the common garden pea ("Pisium sativa"), classic inheritance work by Morgan with the fruit fly ("Drosophila"), developmental studies with the nematode ("C. elegans"), and transposable elements in maize ("Zea…

Meta-analysis of diagnostic test data: a bivariate Bayesian modeling approach.

PubMed

Verde, Pablo E

2010-12-30

In the last decades, the amount of published results on clinical diagnostic tests has expanded very rapidly. The counterpart to this development has been the formal evaluation and synthesis of diagnostic results. However, published results present substantial heterogeneity and they can be regarded as so far removed from the classical domain of meta-analysis, that they can provide a rather severe test of classical statistical methods. Recently, bivariate random effects meta-analytic methods, which model the pairs of sensitivities and specificities, have been presented from the classical point of view. In this work a bivariate Bayesian modeling approach is presented. This approach substantially extends the scope of classical bivariate methods by allowing the structural distribution of the random effects to depend on multiple sources of variability. Meta-analysis is summarized by the predictive posterior distributions for sensitivity and specificity. This new approach allows, also, to perform substantial model checking, model diagnostic and model selection. Statistical computations are implemented in the public domain statistical software (WinBUGS and R) and illustrated with real data examples. Copyright © 2010 John Wiley & Sons, Ltd.

Fiber Breakage Model for Carbon Composite Stress Rupture Phenomenon: Theoretical Development and Applications

NASA Technical Reports Server (NTRS)

Murthy, Pappu L. N.; Phoenix, S. Leigh; Grimes-Ledesma, Lorie

2010-01-01

Stress rupture failure of Carbon Composite Overwrapped Pressure Vessels (COPVs) is of serious concern to Science Mission and Constellation programs since there are a number of COPVs on board space vehicles with stored gases under high pressure for long durations of time. It has become customary to establish the reliability of these vessels using the so called classic models. The classical models are based on Weibull statistics fitted to observed stress rupture data. These stochastic models cannot account for any additional damage due to the complex pressure-time histories characteristic of COPVs being supplied for NASA missions. In particular, it is suspected that the effects of proof test could significantly reduce the stress rupture lifetime of COPVs. The focus of this paper is to present an analytical appraisal of a model that incorporates damage due to proof test. The model examined in the current paper is based on physical mechanisms such as micromechanics based load sharing concepts coupled with creep rupture and Weibull statistics. For example, the classic model cannot accommodate for damage due to proof testing which every flight vessel undergoes. The paper compares current model to the classic model with a number of examples. In addition, several applications of the model to current ISS and Constellation program issues are also examined.

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

Zhang, Ying-Jie, E-mail: yingjiezhang@qfnu.edu.cn; Han, Wei; Xia, Yun-Jie, E-mail: yjxia@qfnu.edu.cn

We propose a scheme of controlling entanglement dynamics of a quantum system by applying the external classical driving field for two atoms separately located in a single-mode photon cavity. It is shown that, with a judicious choice of the classical-driving strength and the atom–photon detuning, the effective atom–photon interaction Hamiltonian can be switched from Jaynes–Cummings model to anti-Jaynes–Cummings model. By tuning the controllable atom–photon interaction induced by the classical field, we illustrate that the evolution trajectory of the Bell-like entanglement states can be manipulated from entanglement-sudden-death to no-entanglement-sudden-death, from no-entanglement-invariant to entanglement-invariant. Furthermore, the robustness of the initial Bell-like entanglementmore » can be improved by the classical driving field in the leaky cavities. This classical-driving-assisted architecture can be easily extensible to multi-atom quantum system for scalability.« less

Optical properties from time-dependent current-density-functional theory: the case of the alkali metals Na, K, Rb, and Cs

NASA Astrophysics Data System (ADS)

Ferradás, R.; Berger, J. A.; Romaniello, Pina

2018-06-01

We present the optical conductivity as well as the electron-energy loss spectra of the alkali metals Na, K, Rb, and Cs calculated within time-dependent current-density functional theory. Our ab initio formulation describes from first principles both the Drude-tail and the interband absorption of these metals as well as the most dominant relativistic effects. We show that by using a recently derived current functional [Berger, Phys. Rev. Lett. 115, 137402 (2015)] we obtain an overall good agreement with experiment at a computational cost that is equivalent to the random-phase approximation. We also highlight the importance of the choice of the exchange-correlation potential of the ground state.

Analysis of polariton dispersion in metal nanocomposite based novel superlattice system

NASA Astrophysics Data System (ADS)

DoniPon, V.; Joseph Wilson, K. S.; Malarkodi, A.

2018-06-01

The influence of metal nanoparticles in tuning the polaritonic gap in a novel piezoelectric superlattice is studied. Dielectric function of the metal nanoparticles is analyzed using Kawabata-Kubo effect and Drude's theory. The effective dielectric function of the nanocomposite system is studied using Maxwell Garnett approximation. Nanocomposite based LiTaO3 novel superlattice is formed by arranging the nanocomposite systems in such a way that their orientations are in the opposite direction. Hence there are two additional modes of propagation. The top most modes reflect the metal behavior of the nanoparticles. It is found that these modes of propagation vary with the filling factor. These additional modes of propagations can be exploited in the field of communication.

Saturation and negative temperature coefficient of electrical resistivity in liquid iron-sulfur alloys at high densities from first-principles calculations

NASA Astrophysics Data System (ADS)

Wagle, Fabian; Steinle-Neumann, Gerd; de Koker, Nico

2018-03-01

We report results on electronic transport properties of liquid Fe-S alloys at conditions of planetary cores, computed using first-principle techniques in the Kubo-Greenwood formalism. We describe a combined effect of resistivity saturation due to temperature, compression, and chemistry by comparing the electron mean free path from the Drude response of optical conductivity to the mean interatomic distance. At high compression and high sulfur concentration the Ioffe-Regel condition is satisfied, and the temperature coefficient of resistivity changes sign from positive to negative. We show that this happens due to a decrease in the d density of states at the Fermi level in response to thermal broadening.

Unified semiclassical approach to electronic transport from diffusive to ballistic regimes

NASA Astrophysics Data System (ADS)

Geng, Hao; Deng, Wei-Yin; Ren, Yue-Jiao; Sheng, Li; Xing, Ding-Yu

2016-09-01

We show that by integrating out the electric field and incorporating proper boundary conditions, a Boltzmann equation can describe electron transport properties, continuously from the diffusive to ballistic regimes. General analytical formulas of the conductance in D = 1,2,3 dimensions are obtained, which recover the Boltzmann-Drude formula and Landauer-Büttiker formula in the diffusive and ballistic limits, respectively. This intuitive and efficient approach can be applied to investigate the interplay of system size and impurity scattering in various charge and spin transport phenomena, when the quantum interference effect is not important. Project supported by the National Basic Research Program of China (Grant Nos. 2015CB921202 and 2014CB921103) and the National Natural Science Foundation of China (Grant No. 11225420).

Metal-Insulator Transition of strained SmNiO3 Thin Films: Structural, Electrical and Optical Properties

PubMed Central

Torriss, B.; Margot, J.; Chaker, M.

2017-01-01

Samarium nickelate (SmNiO3) thin films were successfully synthesized on LaAlO3 and SrTiO3 substrates using pulsed-laser deposition. The Mott metal-insulator (MI) transition of the thin films is sensitive to epitaxial strain and strain relaxation. Once the strain changes from compressive to tensile, the transition temperature of the SmNiO3 samples shifts to slightly higher values. The optical conductivity reveals the strong dependence of the Drude spectral weight on the strain relaxation. Actually, compressive strain broadens the bandwidth. In contrast, tensile strain causes the effective number of free carriers to reduce which is consistent with the d-band narrowing. PMID:28098240

Classical and quantum aspects of Yang-Baxter Wess-Zumino models

NASA Astrophysics Data System (ADS)

Demulder, Saskia; Driezen, Sibylle; Sevrin, Alexander; Thompson, Daniel C.

2018-03-01

We investigate the integrable Yang-Baxter deformation of the 2d Principal Chiral Model with a Wess-Zumino term. For arbitrary groups, the one-loop β-functions are calculated and display a surprising connection between classical and quantum physics: the classical integrability condition is necessary to prevent new couplings being generated by renormalisation. We show these theories admit an elegant realisation of Poisson-Lie T-duality acting as a simple inversion of coupling constants. The self-dual point corresponds to the Wess-Zumino-Witten model and is the IR fixed point under RG. We address the possibility of having supersymmetric extensions of these models showing that extended supersymmetry is not possible in general.

Influence of an asymmetric ring on the modeling of an orthogonally stiffened cylindrical shell

NASA Technical Reports Server (NTRS)

Rastogi, Naveen; Johnson, Eric R.

1994-01-01

Structural models are examined for the influence of a ring with an asymmetrical cross section on the linear elastic response of an orthogonally stiffened cylindrical shell subjected to internal pressure. The first structural model employs classical theory for the shell and stiffeners. The second model employs transverse shear deformation theories for the shell and stringer and classical theory for the ring. Closed-end pressure vessel effects are included. Interacting line load intensities are computed in the stiffener-to-skin joints for an example problem having the dimensions of the fuselage of a large transport aircraft. Classical structural theory is found to exaggerate the asymmetric response compared to the transverse shear deformation theory.

A Rasch Perspective

ERIC Educational Resources Information Center

Schumacker, Randall E.; Smith, Everett V., Jr.

2007-01-01

Measurement error is a common theme in classical measurement models used in testing and assessment. In classical measurement models, the definition of measurement error and the subsequent reliability coefficients differ on the basis of the test administration design. Internal consistency reliability specifies error due primarily to poor item…

Generalized Ehrenfest Relations, Deformation Quantization, and the Geometry of Inter-model Reduction

NASA Astrophysics Data System (ADS)

Rosaler, Joshua

2018-03-01

This study attempts to spell out more explicitly than has been done previously the connection between two types of formal correspondence that arise in the study of quantum-classical relations: one the one hand, deformation quantization and the associated continuity between quantum and classical algebras of observables in the limit \\hbar → 0, and, on the other, a certain generalization of Ehrenfest's Theorem and the result that expectation values of position and momentum evolve approximately classically for narrow wave packet states. While deformation quantization establishes a direct continuity between the abstract algebras of quantum and classical observables, the latter result makes in-eliminable reference to the quantum and classical state spaces on which these structures act—specifically, via restriction to narrow wave packet states. Here, we describe a certain geometrical re-formulation and extension of the result that expectation values evolve approximately classically for narrow wave packet states, which relies essentially on the postulates of deformation quantization, but describes a relationship between the actions of quantum and classical algebras and groups over their respective state spaces that is non-trivially distinct from deformation quantization. The goals of the discussion are partly pedagogical in that it aims to provide a clear, explicit synthesis of known results; however, the particular synthesis offered aspires to some novelty in its emphasis on a certain general type of mathematical and physical relationship between the state spaces of different models that represent the same physical system, and in the explicitness with which it details the above-mentioned connection between quantum and classical models.

Direct Simulation Monte Carlo Application of the Three Dimensional Forced Harmonic Oscillator Model

DTIC Science & Technology

2017-12-07

quasi -classical scattering theory [3,4] or trajectory [5] calculations, semiclassical, as well as close-coupled [6,7] or full [8] quantum mechanical...the quasi -classical trajectory (QCT) calculations approach for ab initio modeling of collision processes. The DMS method builds on an earlier work...nu ar y 30 , 2 01 8 | h ttp :// ar c. ai aa .o rg | D O I: 1 0. 25 14 /1 .T 52 28 to directly use quasi -classical or quantum mechanic

Data Analysis Techniques for Physical Scientists

NASA Astrophysics Data System (ADS)

Pruneau, Claude A.

2017-10-01

Preface; How to read this book; 1. The scientific method; Part I. Foundation in Probability and Statistics: 2. Probability; 3. Probability models; 4. Classical inference I: estimators; 5. Classical inference II: optimization; 6. Classical inference III: confidence intervals and statistical tests; 7. Bayesian inference; Part II. Measurement Techniques: 8. Basic measurements; 9. Event reconstruction; 10. Correlation functions; 11. The multiple facets of correlation functions; 12. Data correction methods; Part III. Simulation Techniques: 13. Monte Carlo methods; 14. Collision and detector modeling; List of references; Index.

Understanding photoluminescence of metal nanostructures based on an oscillator model.

PubMed

Cheng, Yuqing; Zhang, Weidong; Zhao, Jingyi; Wen, Te; Hu, Aiqin; Gong, Qihuang; Lu, Guowei

2018-08-03

Scattering and absorption properties of metal nanostructures have been well understood based on the classic oscillator theory. Here, we demonstrate that photoluminescence of metal nanostructures can also be explained based on a classic model. The model shows that inelastic radiation of an oscillator resembles its resonance band after external excitation, and is related to the photoluminescence from metallic nanostructures. The understanding based on the classic oscillator model is in agreement with that predicted by a quantum electromagnetic cavity model. Moreover, by correlating a two-temperature model and the electron distributions, we demonstrate that both one-photon and two-photon luminescence of the metal nanostructures undergo the same mechanism. Furthermore, the model explains most of the emission characteristics of the metallic nanostructures, such as quantum yield, spectral shape, excitation polarization and power dependence. The model based on an oscillator provides an intuitive description of the photoluminescence process and may enable rapid optimization and exploration of the plasmonic properties.

An Object-Oriented Database Interface for Ada

DTIC Science & Technology

1993-12-01

single object model, a unique extension for each ODM system may be required. The existence of Classic Ada with persistence provides evidence that a...prototypes and also through a commercial product known as Classic Ada with persistence. Classic Ada, a product marketed by Software Productivity Solutions...legal Ada constructs. Classic Ada with persistence provides an extra keyword, persistent, so that a user-defined class can be declared persistent. The

Report on the Implementation of Homogeneous Nucleation Scheme in MARMOT-based Phase Field Simulation

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

Li, Yulan; Hu, Shenyang Y.; Sun, Xin

2013-09-30

In this report, we summarized our effort in developing mesoscale phase field models for predicting precipitation kinetics in alloys during thermal aging and/or under irradiation in nuclear reactors. The first part focused on developing a method to predict the thermodynamic properties of critical nuclei such as the sizes and concentration profiles of critical nuclei, and nucleation barrier. These properties are crucial for quantitative simulations of precipitate evolution kinetics with phase field models. Fe-Cr alloy was chosen as a model alloy because it has valid thermodynamic and kinetic data as well as it is an important structural material in nuclear reactors.more » A constrained shrinking dimer dynamics (CSDD) method was developed to search for the energy minimum path during nucleation. With the method we are able to predict the concentration profiles of the critical nuclei of Cr-rich precipitates and nucleation energy barriers. Simulations showed that Cr concentration distribution in the critical nucleus strongly depends on the overall Cr concentration as well as temperature. The Cr concentration inside the critical nucleus is much smaller than the equilibrium concentration calculated by the equilibrium phase diagram. This implies that a non-classical nucleation theory should be used to deal with the nucleation of Cr precipitates in Fe-Cr alloys. The growth kinetics of both classical and non-classical nuclei was investigated by the phase field approach. A number of interesting phenomena were observed from the simulations: 1) a critical classical nucleus first shrinks toward its non-classical nucleus and then grows; 2) a non-classical nucleus has much slower growth kinetics at its earlier growth stage compared to the diffusion-controlled growth kinetics. 3) a critical classical nucleus grows faster at the earlier growth stage than the non-classical nucleus. All of these results demonstrated that it is critical to introduce the correct critical nuclei into phase field modeling in order to correctly capture the kinetics of precipitation. In most alloys the matrix phase and precipitate phase have different concentrations as well as different crystal structures. For example, Cu precipitates in FeCu alloys have fcc crystal structure while the matrix Fe-Cu solid solution has bcc structure at low temperature. The WBM model and KimS model, where both concentrations and order parameters are chosen to describe the microstructures, are commonly used to model precipitations in such alloys. The WBM and KimS models have not been implemented into Marmot yet. In the second part of this report, we focused on implementing the WBM and KimS models into Marmot. The Fe-Cu alloys, which are important structure materials in nuclear reactors, was taken as the model alloys to test the models.« less

Stimulus Configuration, Classical Conditioning, and Hippocampal Function.

ERIC Educational Resources Information Center

Schmajuk, Nestor A.; DiCarlo, James J.

1991-01-01

The participation of the hippocampus in classical conditioning is described in terms of a multilayer network portraying stimulus configuration. A model of hippocampal function is presented, and computer simulations are used to study neural activity in the various brain areas mapped according to the model. (SLD)

New Insights to Compare and Choose TKTD Models for Survival Based on an Interlaboratory Study for Lymnaea stagnalis Exposed to Cd.

PubMed

Baudrot, Virgile; Preux, Sara; Ducrot, Virginie; Pave, Alain; Charles, Sandrine

2018-02-06

Toxicokinetic-toxicodynamic (TKTD) models, as the General Unified Threshold model of Survival (GUTS), provide a consistent process-based framework compared to classical dose-response models to analyze both time and concentration-dependent data sets. However, the extent to which GUTS models (Stochastic Death (SD) and Individual Tolerance (IT)) lead to a better fitting than classical dose-response model at a given target time (TT) has poorly been investigated. Our paper highlights that GUTS estimates are generally more conservative and have a reduced uncertainty through smaller credible intervals for the studied data sets than classical TT approaches. Also, GUTS models enable estimating any x% lethal concentration at any time (LC x,t ), and provide biological information on the internal processes occurring during the experiments. While both GUTS-SD and GUTS-IT models outcompete classical TT approaches, choosing one preferentially to the other is still challenging. Indeed, the estimates of survival rate over time and LC x,t are very close between both models, but our study also points out that the joint posterior distributions of SD model parameters are sometimes bimodal, while two parameters of the IT model seems strongly correlated. Therefore, the selection between these two models has to be supported by the experimental design and the biological objectives, and this paper provides some insights to drive this choice.

On the consistency between nearest-neighbor peridynamic discretizations and discretized classical elasticity models

DOE PAGES

Seleson, Pablo; Du, Qiang; Parks, Michael L.

2016-08-16

The peridynamic theory of solid mechanics is a nonlocal reformulation of the classical continuum mechanics theory. At the continuum level, it has been demonstrated that classical (local) elasticity is a special case of peridynamics. Such a connection between these theories has not been extensively explored at the discrete level. This paper investigates the consistency between nearest-neighbor discretizations of linear elastic peridynamic models and finite difference discretizations of the Navier–Cauchy equation of classical elasticity. While nearest-neighbor discretizations in peridynamics have been numerically observed to present grid-dependent crack paths or spurious microcracks, this paper focuses on a different, analytical aspect of suchmore » discretizations. We demonstrate that, even in the absence of cracks, such discretizations may be problematic unless a proper selection of weights is used. Specifically, we demonstrate that using the standard meshfree approach in peridynamics, nearest-neighbor discretizations do not reduce, in general, to discretizations of corresponding classical models. We study nodal-based quadratures for the discretization of peridynamic models, and we derive quadrature weights that result in consistency between nearest-neighbor discretizations of peridynamic models and discretized classical models. The quadrature weights that lead to such consistency are, however, model-/discretization-dependent. We motivate the choice of those quadrature weights through a quadratic approximation of displacement fields. The stability of nearest-neighbor peridynamic schemes is demonstrated through a Fourier mode analysis. Finally, an approach based on a normalization of peridynamic constitutive constants at the discrete level is explored. This approach results in the desired consistency for one-dimensional models, but does not work in higher dimensions. The results of the work presented in this paper suggest that even though nearest-neighbor discretizations should be avoided in peridynamic simulations involving cracks, such discretizations are viable, for example for verification or validation purposes, in problems characterized by smooth deformations. Furthermore, we demonstrate that better quadrature rules in peridynamics can be obtained based on the functional form of solutions.« less

Band Gaps for Elastic Wave Propagation in a Periodic Composite Beam Structure Incorporating Microstructure and Surface Energy Effects

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

Zhang, G. Y.; Gao, X. -L.; Bishop, J. E.

Here, a new model for determining band gaps for elastic wave propagation in a periodic composite beam structure is developed using a non-classical Bernoulli–Euler beam model that incorporates the microstructure, surface energy and rotational inertia effects. The Bloch theorem and transfer matrix method for periodic structures are employed in the formulation. The new model reduces to the classical elasticity-based model when both the microstructure and surface energy effects are not considered. The band gaps predicted by the new model depend on the microstructure and surface elasticity of each constituent material, the unit cell size, the rotational inertia, and the volumemore » fraction. To quantitatively illustrate the effects of these factors, a parametric study is conducted. The numerical results reveal that the band gap predicted by the current non-classical model is always larger than that predicted by the classical model when the beam thickness is very small, but the difference is diminishing as the thickness becomes large. Also, it is found that the first frequency for producing the band gap and the band gap size decrease with the increase of the unit cell length according to both the current and classical models. In addition, it is observed that the effect of the rotational inertia is larger when the exciting frequency is higher and the unit cell length is smaller. Furthermore, it is seen that the volume fraction has a significant effect on the band gap size, and large band gaps can be obtained by tailoring the volume fraction and material parameters.« less

Band Gaps for Elastic Wave Propagation in a Periodic Composite Beam Structure Incorporating Microstructure and Surface Energy Effects

DOE PAGES

Zhang, G. Y.; Gao, X. -L.; Bishop, J. E.; ...

2017-11-20

Here, a new model for determining band gaps for elastic wave propagation in a periodic composite beam structure is developed using a non-classical Bernoulli–Euler beam model that incorporates the microstructure, surface energy and rotational inertia effects. The Bloch theorem and transfer matrix method for periodic structures are employed in the formulation. The new model reduces to the classical elasticity-based model when both the microstructure and surface energy effects are not considered. The band gaps predicted by the new model depend on the microstructure and surface elasticity of each constituent material, the unit cell size, the rotational inertia, and the volumemore » fraction. To quantitatively illustrate the effects of these factors, a parametric study is conducted. The numerical results reveal that the band gap predicted by the current non-classical model is always larger than that predicted by the classical model when the beam thickness is very small, but the difference is diminishing as the thickness becomes large. Also, it is found that the first frequency for producing the band gap and the band gap size decrease with the increase of the unit cell length according to both the current and classical models. In addition, it is observed that the effect of the rotational inertia is larger when the exciting frequency is higher and the unit cell length is smaller. Furthermore, it is seen that the volume fraction has a significant effect on the band gap size, and large band gaps can be obtained by tailoring the volume fraction and material parameters.« less

Reduced order surrogate modelling (ROSM) of high dimensional deterministic simulations

NASA Astrophysics Data System (ADS)

Mitry, Mina

Often, computationally expensive engineering simulations can prohibit the engineering design process. As a result, designers may turn to a less computationally demanding approximate, or surrogate, model to facilitate their design process. However, owing to the the curse of dimensionality, classical surrogate models become too computationally expensive for high dimensional data. To address this limitation of classical methods, we develop linear and non-linear Reduced Order Surrogate Modelling (ROSM) techniques. Two algorithms are presented, which are based on a combination of linear/kernel principal component analysis and radial basis functions. These algorithms are applied to subsonic and transonic aerodynamic data, as well as a model for a chemical spill in a channel. The results of this thesis show that ROSM can provide a significant computational benefit over classical surrogate modelling, sometimes at the expense of a minor loss in accuracy.

Effets magneto-plasmoniques dans les milieux effectifs composes de metaux ferromagnetiques

NASA Astrophysics Data System (ADS)

Monette, Gabriel

A precipitated metallic and ferromagnetic phase in an epitaxial semiconductor host matrix is an interesting effective medium for both fundamental research and technological applications. At first seen as an unwanted byproduct resulting from the implantation of magnetic ions in semiconductors for the synthesis of diluted magnetic semiconductors, those precipitated phases can offer much more than was first anticipated. The precipitate phase strongly couples to optical excitations, maintains an high ferromagnetic transition temperature, and the epitaxial semiconductor matrix is easily grown on various substrates. GaP:MnP samples studied in this thesis represent this kind of material where metallic ferromagnetic nanoclusters (MnP) are embedded in an epitaxial semiconductor matrix (GaP). In order to further analyze the effect and the role of the surrounding matrix on the MnP and overall effective properties, an MnP thin film grown on glass and a polystyrene membrane containing MnP nanospheres were also studied. Optical and magneto-optical measurements were made with a homemade experimental apparatus entirely assembled in the laboratory. It's modular design allows to switch between temperature, magnetic field, probe wavelength and polarization measurements, or to combine them as needed. The precision and uncertainties associated with the measures were duly evaluated. The magneto-optical characterization of the heterogeneous GaP:MnP shows an impressive gyrotropy that amounts to 6°/microm (per effective thickness of MnP) at 210 K and 410 mT, in the visible part of the electromagnetic spectrum. This gyrotropy is higher than that of a thin film entirely made of MnP (3°/microm), for the same temperature and applied magnetic field. The origin of the optical activity generated by the applied magnetic field is identified as being the MnP phase magnetization, for both the heterogeneous epilayers and the thin film. Magnetometric and magneto-optic hysteresis curves measured at various temperatures clearly show that the applied magnetic field is not the important contributor to the overall gyrotropic behaviour, but rather the cause of the magnetization state that, in turn, dominates the magneto-optical effects. An effective medium approach based on Maxwell-Garnett mixing rules is employed to model the electromagnetic response of the GaP:MnP compounds in the visible and infrared portion of the spectrum. The model is entirely classic and considers a Drude-like permittivity for the MnP nanoclusters and a constant real permittivity for the GaP matrix below the semiconductor band gap. The gyrotropy in the rank two tensorial permittivity is classically due to the cyclotronic response under an applied magnetic field. It is magnified by a Weisslike effective field contribution to simulate the spin-orbit coupling. The model takes into account inclusions of various shapes (revolution ellipsoids of varying aspect ratio) allowed to orient themselves randomly within the GaP matrix. The magnetometric and magneto-optic measurements as a function of temperature allowed to probe and discuss the MnP ferromagnetic phase transition. The Curie temperature of bulk MnP is known to be 291,5 K, whereas magnetometric measurements on GaP:MnP indicate a phase transition temperature that is slightly higher (≈ 296,5 K, depending on the effective medium parameters). A technique based on the optical probing of the magnetic susceptibility is developed to corroborate those results. The method confirms results from magnetometric measurements, with a good precision, and additionally gives information on the phase transition temperature distribution of the magnetic objects (nanoclusters in GaP:MnP epilayers and in-plane grains for the MnP thin film) in the samples. (Abstract shortened by UMI.).

Quantum Bohmian model for financial market

NASA Astrophysics Data System (ADS)

Choustova, Olga Al.

2007-01-01

We apply methods of quantum mechanics for mathematical modeling of price dynamics at the financial market. The Hamiltonian formalism on the price/price-change phase space describes the classical-like evolution of prices. This classical dynamics of prices is determined by “hard” conditions (natural resources, industrial production, services and so on). These conditions are mathematically described by the classical financial potential V(q), where q=(q1,…,qn) is the vector of prices of various shares. But the information exchange and market psychology play important (and sometimes determining) role in price dynamics. We propose to describe such behavioral financial factors by using the pilot wave (Bohmian) model of quantum mechanics. The theory of financial behavioral waves takes into account the market psychology. The real trajectories of prices are determined (through the financial analogue of the second Newton law) by two financial potentials: classical-like V(q) (“hard” market conditions) and quantum-like U(q) (behavioral market conditions).

Introduction

NASA Astrophysics Data System (ADS)

Cohen, E. G. D.

Lecture notes are organized around the key word dissipation, while focusing on a presentation of modern theoretical developments in the study of irreversible phenomena. A broad cross-disciplinary perspective towards non-equilibrium statistical mechanics is backed by the general theory of nonlinear and complex dynamical systems. The classical-quantum intertwine and semiclassical dissipative borderline issue (decoherence, "classical out of quantum") are here included . Special emphasis is put on links between the theory of classical and quantum dynamical systems (temporal disorder, dynamical chaos and transport processes) with central problems of non-equilibrium statistical mechanics like e.g. the connection between dynamics and thermodynamics, relaxation towards equilibrium states and mechanisms capable to drive and next maintain the physical system far from equilibrium, in a non-equilibrium steady (stationary) state. The notion of an equilibrium state - towards which a system naturally evolves if left undisturbed - is a fundamental concept of equilibrium statistical mechanics. Taken as a primitive point of reference that allows to give an unambiguous status to near equilibrium and far from equilibrium systems, together with the dynamical notion of a relaxation (decay) towards a prescribed asymptotic invariant measure or probability distribution (properties of ergodicity and mixing are implicit). A related issue is to keep under control the process of driving a physical system away from an initial state of equilibrium and either keeping it in another (non-equilibrium) steady state or allowing to restore the initial data (return back, relax). To this end various models of environment (heat bath, reservoir, thermostat, measuring instrument etc.), and the environment - system coupling are analyzed. The central theme of the book is the dynamics of dissipation and various mechanisms responsible for the irreversible behaviour (transport properties) of open systems on classical and quantum levels of description. A distinguishing feature of these lecture notes is that microscopic foundations of irreversibility are investigated basically in terms of "small" systems, when the "system" and/or "environment" may have a finite (and small) number of degrees of freedom and may be bounded. This is to be contrasted with the casual understanding of statistical mechanics which is regarded to refer to systems with a very large number of degrees of freedom. In fact, it is commonly accepted that the accumulation of effects due to many (range of the Avogadro number) particles is required for statistical mechanics reasoning. Albeit those large numbers are not at all sufficient for transport properties. A helpful hint towards this conceptual turnover comes from the observation that for chaotic dynamical systems the random time evolution proves to be compatible with the underlying purely deterministic laws of motion. Chaotic features of the classical dynamics already appear in systems with two degrees of freedom and such systems need to be described in statistical terms, if we wish to quantify the dynamics of relaxation towards an invariant ergodic measure. The relaxation towards equilibrium finds a statistical description through an analysis of statistical ensembles. This entails an extension of the range of validity of statistical mechanics to small classical systems. On the other hand, the dynamics of fluctuations in macroscopic dissipative systems (due to their molecular composition and thermal mobility) may render a characterization of such systems as being chaotic. That motivates attempts of understanding the role of microscopic chaos and various "chaotic hypotheses" - dynamical systems approach is being pushed down to the level of atoms, molecules and complex matter constituents, whose natural substitute are low-dimensional model subsystems (encompassing as well the mesoscopic "quantum chaos") - in non-equilibrium transport phenomena. On the way a number of questions is addressed like e.g.: is there, or what is the nature of a connection between chaos (modern theory of dynamical systems) and irreversible thermodynamics; can really quantum chaos explain some peculiar features of quantum transport? The answer in both cases is positive, modulo a careful discrimination between viewing the dynamical chaos as a necessary or sufficient basis for irreversibility. In those dynamical contexts, another key term dynamical semigroups refers to major technical tools appropriate for the "dissipative mathematics", modelling irreversible behaviour on the classical and quantum levels of description. Dynamical systems theory and "quantum chaos" research involve both a high level of mathematical sophistication and heavy computer "experimentation". One of the present volume specific flavors is a tutorial access to quite advanced mathematical tools. They gradually penetrate the classical and quantum dynamical semigroup description, while culminating in the noncommutative Brillouin zone construction as a prerequisite to understand transport in aperiodic solids. Lecture notes are structured into chapters to give a better insight into major conceptual streamlines. Chapter I is devoted to a discussion of non-equilibrium steady states and, through so-called chaotic hypothesis combined with suitable fluctuation theorems, elucidates the role of Sinai-Ruelle-Bowen distribution in both equilibrium and non-equilibrium statistical physics frameworks (E. G. D. Cohen). Links between dynamics and statistics (Boltzmann versus Tsallis) are also discussed. Fluctuation relations and a survey of deterministic thermostats are given in the context of non-equilibrium steady states of fluids (L. Rondoni). Response of systems driven far from equilibrium is analyzed on the basis of a central assertion about the existence of the statistical representation in terms of an ensemble of dynamical realizations of the driving process. Non-equilibrium work relation is deduced for irreversible processes (C. Jarzynski). The survey of non-equilibrium steady states in statistical mechanics of classical and quantum systems employs heat bath models and the random matrix theory input. The quantum heat bath analysis and derivation of fluctuation-dissipation theorems is performed by means of the influence functional technique adopted to solve quantum master equations (D. Kusnezov). Chapter II deals with an issue of relaxation and its dynamical theory in both classical and quantum contexts. Pollicott-Ruelle resonance background for the exponential decay scenario is discussed for irreversible processes of diffusion in the Lorentz gas and multibaker models (P. Gaspard). The Pollicott-Ruelle theory reappears as a major inspiration in the survey of the behaviour of ensembles of chaotic systems, with a focus on model systems for which no rigorous results concerning the exponential decay of correlations in time is available (S. Fishman). The observation, that non-equilibrium transport processes in simple classical chaotic systems can be described in terms of fractal structures developing in the system phase space, links their formation and properties with the entropy production in the course of diffusion processes displaying a low dimensional deterministic (chaotic) origin (J. R. Dorfman). Chapter III offers an introduction to the theory of dynamical semigroups. Asymptotic properties of Markov operators and Markov semigroups acting in the set of probability densities (statistical ensemble notion is implicit) are analyzed. Ergodicity, mixing, strong (complete) mixing and sweeping are discussed in the familiar setting of "noise, chaos and fractals" (R. Rudnicki). The next step comprises a passage to quantum dynamical semigroups and completely positive dynamical maps, with an ultimate goal to introduce a consistent framework for the analysis of irreversible phenomena in open quantum systems, where dissipation and decoherence are crucial concepts (R. Alicki). Friction and damping in classical and quantum mechanics of finite dissipative systems is analyzed by means of Markovian quantum semigroups with special emphasis on the issue of complete positivity (M. Fannes). Specific two-level model systems of elementary particle physics (kaons) and rudiments of neutron interferometry are employed to elucidate a distinction between positivity and complete positivity (F. Benatti). Quantization of dynamics of stochastic models related to equilibrium Gibbs states results in dynamical maps which form quantum stochastic dynamical semigroups (W. A. Majewski). Chapter IV addresses diverse but deeply interrelated features of driven chaotic (mesoscopic) classical and quantum systems, their dissipative properties, notions of quantum irreversibility, entanglement, dephasing and decoherence. A survey of non-perturbative quantum effects for open quantum systems is concluded by outlining the discrepancies between random matrix theory and non-perturbative semiclassical predictions (D. Cohen). As a useful supplement to the subject of bounded open systems, methods of quantum state control in a cavity (coherent versus incoherent dynamics and dissipation) are described for low dimensional quantum systems (A. Buchleitner). The dynamics of open quantum systems can be alternatively described by means of non-Markovian stochastic Schrödinger equation, jointly for an open system and its environment, which moves us beyond the Linblad evolution scenario of Markovian dynamical semigroups. The quantum Brownian motion is considered (W. Strunz) . Chapter V enforces a conceptual transition 'from "small" to "large" systems with emphasis on irreversible thermodynamics of quantum transport. Typical features of the statistical mechanics of infinitely extended systems and the dynamical (small) systems approach are described by means of representative examples of relaxation towards asymptotic steady states: quantum one-dimensional lattice conductor and an open multibaker map (S. Tasaki). Dissipative transport in aperiodic solids is reviewed by invoking methods on noncommutative geometry. The anomalous Drude formula is derived. The occurence of quantum chaos is discussed together with its main consequences (J. Bellissard). The chapter is concluded by a survey of scaling limits of the N-body Schrödinger quantum dynamics, where classical evolution equations of irreversible statistical mechanics (linear Boltzmann, Hartree, Vlasov) emerge "out of quantum". In particular, a scaling limit of one body quantum dynamics with impurities (static random potential) and that of quantum dynamics with weakly coupled phonons are shown to yield the linear Boltzmann equation (L. Erdös). Various interrelations between chapters and individual lectures, plus a detailed fine-tuned information about the subject matter coverage of the volume, can be recovered by examining an extensive index.

Scalability of Classical Terramechanics Models for Lightweight Vehicle Applications

DTIC Science & Technology

2013-08-01

Models for Lightweight Vehicle Applications Paramsothy Jayakumar Daniel Melanz Jamie MacLennan U.S. Army TARDEC Warren, MI, USA Carmine...NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) Paramsothy Jayakumar ; Daniel Melanz; Jamie MacLennan; Carmine Senatore; Karl Iagnemma 5d. PROJECT...GVSETS), UNCLASSIFIED Scalability of Classical Terramechanics Models for Lightweight Vehicle Applications, Jayakumar , et al., UNCLASSIFIED Page 1 of 19

Relating renormalizability of D-dimensional higher-order electromagnetic and gravitational models to the classical potential at the origin

NASA Astrophysics Data System (ADS)

Accioly, Antonio; Correia, Gilson; de Brito, Gustavo P.; de Almeida, José; Herdy, Wallace

2017-03-01

Simple prescriptions for computing the D-dimensional classical potential related to electromagnetic and gravitational models, based on the functional generator, are built out. These recipes are employed afterward as a support for probing the premise that renormalizable higher-order systems have a finite classical potential at the origin. It is also shown that the opposite of the conjecture above is not true. In other words, if a higher-order model is renormalizable, it is necessarily endowed with a finite classical potential at the origin, but the reverse of this statement is untrue. The systems used to check the conjecture were D-dimensional fourth-order Lee-Wick electrodynamics, and the D-dimensional fourth- and sixth-order gravity models. A special attention is devoted to New Massive Gravity (NMG) since it was the analysis of this model that inspired our surmise. In particular, we made use of our premise to resolve trivially the issue of the renormalizability of NMG, which was initially considered to be renormalizable, but it was shown some years later to be non-renormalizable. We remark that our analysis is restricted to local models in which the propagator has simple and real poles.

Thermal properties of spin-S Kitaev-Heisenberg model on a honeycomb lattice

NASA Astrophysics Data System (ADS)

Suzuki, Takafumi; Yamaji, Youhei

2018-05-01

Temperature (T) dependence of heat capacity C (T) in the S = 1 / 2 Kitaev honeycomb model shows a double-peak structure resulting from fractionalization of spins into two kinds of Majorana fermions. Recently it has been discussed that the double-peak structure in C (T) is also observed in magnetic ordered phases of the S = 1 / 2 Kitaev-Heisenberg (KH) model on a honeycomb lattice when the system is located in the vicinity of the Kitaev's spin liquid phase. In addition to the S = 1 / 2 spin case, similar double-peak structure has been confirmed in the KH honeycomb model for classical Heisenberg spins, where spin S is regarded as S → ∞ . We investigate spin-S dependence of C (T) for the KH honeycomb models by using thermal pure quantum state. We also perform classical Monte Carlo calculations to obtain C (T) for the classical KH model. From obtained results, we find that the origin of the high-temperature peak is different between the quantum spin case with small Ss and the classical Heisenberg spin case. Furthermore, the high-temperature peak in the quantum spin case, which is one of the clues for fractionalization of spins, disappears for S > 1 .

A non-classical Mindlin plate model incorporating microstructure, surface energy and foundation effects.

PubMed

Gao, X-L; Zhang, G Y

2016-07-01

A non-classical model for a Mindlin plate resting on an elastic foundation is developed in a general form using a modified couple stress theory, a surface elasticity theory and a two-parameter Winkler-Pasternak foundation model. It includes all five kinematic variables possible for a Mindlin plate. The equations of motion and the complete boundary conditions are obtained simultaneously through a variational formulation based on Hamilton's principle, and the microstructure, surface energy and foundation effects are treated in a unified manner. The newly developed model contains one material length-scale parameter to describe the microstructure effect, three surface elastic constants to account for the surface energy effect, and two foundation parameters to capture the foundation effect. The current non-classical plate model reduces to its classical elasticity-based counterpart when the microstructure, surface energy and foundation effects are all suppressed. In addition, the new model includes the Mindlin plate models considering the microstructure dependence or the surface energy effect or the foundation influence alone as special cases, recovers the Kirchhoff plate model incorporating the microstructure, surface energy and foundation effects, and degenerates to the Timoshenko beam model including the microstructure effect. To illustrate the new Mindlin plate model, the static bending and free vibration problems of a simply supported rectangular plate are analytically solved by directly applying the general formulae derived.

A non-classical Mindlin plate model incorporating microstructure, surface energy and foundation effects

PubMed Central

Zhang, G. Y.

2016-01-01

A non-classical model for a Mindlin plate resting on an elastic foundation is developed in a general form using a modified couple stress theory, a surface elasticity theory and a two-parameter Winkler–Pasternak foundation model. It includes all five kinematic variables possible for a Mindlin plate. The equations of motion and the complete boundary conditions are obtained simultaneously through a variational formulation based on Hamilton's principle, and the microstructure, surface energy and foundation effects are treated in a unified manner. The newly developed model contains one material length-scale parameter to describe the microstructure effect, three surface elastic constants to account for the surface energy effect, and two foundation parameters to capture the foundation effect. The current non-classical plate model reduces to its classical elasticity-based counterpart when the microstructure, surface energy and foundation effects are all suppressed. In addition, the new model includes the Mindlin plate models considering the microstructure dependence or the surface energy effect or the foundation influence alone as special cases, recovers the Kirchhoff plate model incorporating the microstructure, surface energy and foundation effects, and degenerates to the Timoshenko beam model including the microstructure effect. To illustrate the new Mindlin plate model, the static bending and free vibration problems of a simply supported rectangular plate are analytically solved by directly applying the general formulae derived. PMID:27493578

Quo vadis: Hydrologic inverse analyses using high-performance computing and a D-Wave quantum annealer

NASA Astrophysics Data System (ADS)

O'Malley, D.; Vesselinov, V. V.

2017-12-01

Classical microprocessors have had a dramatic impact on hydrology for decades, due largely to the exponential growth in computing power predicted by Moore's law. However, this growth is not expected to continue indefinitely and has already begun to slow. Quantum computing is an emerging alternative to classical microprocessors. Here, we demonstrated cutting edge inverse model analyses utilizing some of the best available resources in both worlds: high-performance classical computing and a D-Wave quantum annealer. The classical high-performance computing resources are utilized to build an advanced numerical model that assimilates data from O(10^5) observations, including water levels, drawdowns, and contaminant concentrations. The developed model accurately reproduces the hydrologic conditions at a Los Alamos National Laboratory contamination site, and can be leveraged to inform decision-making about site remediation. We demonstrate the use of a D-Wave 2X quantum annealer to solve hydrologic inverse problems. This work can be seen as an early step in quantum-computational hydrology. We compare and contrast our results with an early inverse approach in classical-computational hydrology that is comparable to the approach we use with quantum annealing. Our results show that quantum annealing can be useful for identifying regions of high and low permeability within an aquifer. While the problems we consider are small-scale compared to the problems that can be solved with modern classical computers, they are large compared to the problems that could be solved with early classical CPUs. Further, the binary nature of the high/low permeability problem makes it well-suited to quantum annealing, but challenging for classical computers.

Pederasty, heroism, and the family in classical Greece.

PubMed

Ungaretti, J R

1978-01-01

Male homosexuality in Classical Greece found its expression in relationships that conformed to a pederastic model. This socially endorsed hierarchical relationship between older lover and younger beloved can be understood as an integral part of the culture by examining the concept of heroism and of the ideal warrior/hero presented in the poems of Homer and discussed in classical literature. Pederasty functioned to support the family and the continued primacy of masculine values and ethics. There is evidence that by the Classical period, traditional views, formed on the model of the warrior/hero, were undergoing a weakening and confusion. Social critics of the time rediculed these weaknesses and urged a return to values that stressed the dominance and strength of the hero.

Exact treatment of the Jaynes-Cummings model under the action of an external classical field

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

Abdalla, M. Sebawe, E-mail: m.sebaweh@physics.org; Khalil, E.M.; Mathematics Department, College of Science, Taibah University, Al-MaDinah

2011-09-15

We consider the usual Jaynes-Cummings model (JCM), in the presence of an external classical field. Under a certain canonical transformation for the Pauli operators, the system is transformed into the usual JCM. Using the equations of motion in the Heisenberg picture, exact solutions for the time-dependent dynamical operators are obtained. In order to calculate the expectation values of these operators, the wave function has been constructed. It has been shown that the classical field augments the atomic frequency {omega}{sub 0} and mixes the original atomic states. Changes of squeezing from one quadrature to another is also observed for a strongmore » value of the coupling parameter of the classical field. Furthermore, the system in this case displays partial entanglement and the state of the field losses its purity. - Highlights: > The time-dependent JCM, in the presence of the classical field, is still one of the essential problems in the quantum optics. > A new approach is applied through a certain canonical transformation. > The classical field augments the atomic frequency {omega}{sub 0} and mixes the original atomic states.« less

Investigation on plasmonic responses in multilayered nanospheres including asymmetry and spatial nonlocal effects

NASA Astrophysics Data System (ADS)

Dong, Tianyu; Shi, Yi; Liu, Hui; Chen, Feng; Ma, Xikui; Mittra, Raj

2017-12-01

In this work, we present a rigorous approach for analyzing the optical response of multilayered spherical nano-particles comprised of either plasmonic metal or dielectric, when there is no longer radial symmetry and when nonlocality is included. The Lorenz-Mie theory is applied, and a linearized hydrodynamic Drude model as well as the general nonlocal optical response model for the metals are employed. Additional boundary conditions, viz., the continuity of normal components of polarization current density and the continuity of first-order pressure of free electron density, respectively, are incorporated when handling interfaces involving metals. The application of spherical addition theorems, enables us to express a spherical harmonic about one origin to spherical harmonics about a different origin, and leads to a linear system of equations for the inward- and outward-field modal coefficients for all the layers in the nanoparticle. Scattering matrices at interfaces are obtained and cascaded to obtain the expansion coefficients, to yield the final solution. Through extensive modelling of stratified concentric and eccentric metal-involved spherical nanoshells illuminating by a plane wave, we show that, within a nonlocal description, significant modifications of plasmonic response appear, e.g. a blue-shift in the extinction / scattering spectrum and a broadening spectrum of the resonance. In addition, it has been demonstrated that core-shell nanostructures provide an option for tunable Fano-resonance generators. The proposed method shows its capability and flexibility to analyze the nonlocal response of eccentric hybrid metal-dielectric multilayer structures as well as adjoined metal-involved nanoparticles, even when the number of layers is large.

On quantum effects in a theory of biological evolution.

PubMed

Martin-Delgado, M A

2012-01-01

We construct a descriptive toy model that considers quantum effects on biological evolution starting from Chaitin's classical framework. There are smart evolution scenarios in which a quantum world is as favorable as classical worlds for evolution to take place. However, in more natural scenarios, the rate of evolution depends on the degree of entanglement present in quantum organisms with respect to classical organisms. If the entanglement is maximal, classical evolution turns out to be more favorable.

On Quantum Effects in a Theory of Biological Evolution

PubMed Central

Martin-Delgado, M. A.

2012-01-01

We construct a descriptive toy model that considers quantum effects on biological evolution starting from Chaitin's classical framework. There are smart evolution scenarios in which a quantum world is as favorable as classical worlds for evolution to take place. However, in more natural scenarios, the rate of evolution depends on the degree of entanglement present in quantum organisms with respect to classical organisms. If the entanglement is maximal, classical evolution turns out to be more favorable. PMID:22413059

Study on elevated-temperature flow behavior of Ni-Cr-Mo-B ultra-heavy-plate steel via experiment and modelling

NASA Astrophysics Data System (ADS)

Gao, Zhi-yu; Kang, Yu; Li, Yan-shuai; Meng, Chao; Pan, Tao

2018-04-01

Elevated-temperature flow behavior of a novel Ni-Cr-Mo-B ultra-heavy-plate steel was investigated by conducting hot compressive deformation tests on a Gleeble-3800 thermo-mechanical simulator at a temperature range of 1123 K–1423 K with a strain rate range from 0.01 s‑1 to10 s‑1 and a height reduction of 70%. Based on the experimental results, classic strain-compensated Arrhenius-type, a new revised strain-compensated Arrhenius-type and classic modified Johnson-Cook constitutive models were developed for predicting the high-temperature deformation behavior of the steel. The predictability of these models were comparatively evaluated in terms of statistical parameters including correlation coefficient (R), average absolute relative error (AARE), average root mean square error (RMSE), normalized mean bias error (NMBE) and relative error. The statistical results indicate that the new revised strain-compensated Arrhenius-type model could give prediction of elevated-temperature flow stress for the steel accurately under the entire process conditions. However, the predicted values by the classic modified Johnson-Cook model could not agree well with the experimental values, and the classic strain-compensated Arrhenius-type model could track the deformation behavior more accurately compared with the modified Johnson-Cook model, but less accurately with the new revised strain-compensated Arrhenius-type model. In addition, reasons of differences in predictability of these models were discussed in detail.

An Analysis of Cross Racial Identity Scale Scores Using Classical Test Theory and Rasch Item Response Models

ERIC Educational Resources Information Center

Sussman, Joshua; Beaujean, A. Alexander; Worrell, Frank C.; Watson, Stevie

2013-01-01

Item response models (IRMs) were used to analyze Cross Racial Identity Scale (CRIS) scores. Rasch analysis scores were compared with classical test theory (CTT) scores. The partial credit model demonstrated a high goodness of fit and correlations between Rasch and CTT scores ranged from 0.91 to 0.99. CRIS scores are supported by both methods.…

Quantum games of opinion formation based on the Marinatto-Weber quantum game scheme

NASA Astrophysics Data System (ADS)

Deng, Xinyang; Deng, Yong; Liu, Qi; Shi, Lei; Wang, Zhen

2016-06-01

Quantization has become a new way to investigate classical game theory since quantum strategies and quantum games were proposed. In the existing studies, many typical game models, such as the prisoner's dilemma, battle of the sexes, Hawk-Dove game, have been extensively explored by using quantization approach. Along a similar method, here several game models of opinion formations will be quantized on the basis of the Marinatto-Weber quantum game scheme, a frequently used scheme of converting classical games to quantum versions. Our results show that the quantization can fascinatingly change the properties of some classical opinion formation game models so as to generate win-win outcomes.

Separation of variables in anisotropic models: anisotropic Rabi and elliptic Gaudin model in an external magnetic field

NASA Astrophysics Data System (ADS)

Skrypnyk, T.

2017-08-01

We study the problem of separation of variables for classical integrable Hamiltonian systems governed by non-skew-symmetric non-dynamical so(3)\\otimes so(3) -valued elliptic r-matrices with spectral parameters. We consider several examples of such models, and perform separation of variables for classical anisotropic one- and two-spin Gaudin-type models in an external magnetic field, and for Jaynes-Cummings-Dicke-type models without the rotating wave approximation.

Classical Yang-Baxter equations and quantum integrable systems

NASA Astrophysics Data System (ADS)

Jurčo, Branislav

1989-06-01

Quantum integrable models associated with nondegenerate solutions of classical Yang-Baxter equations related to the simple Lie algebras are investigated. These models are diagonalized for rational and trigonometric solutions in the cases of sl(N)/gl(N)/, o(N) and sp(N) algebras. The analogy with the quantum inverse scattering method is demonstrated.

Feeding Behavior of Aplysia: A Model System for Comparing Cellular Mechanisms of Classical and Operant Conditioning

ERIC Educational Resources Information Center

Baxter, Douglas A.; Byrne, John H.

2006-01-01

Feeding behavior of Aplysia provides an excellent model system for analyzing and comparing mechanisms underlying appetitive classical conditioning and reward operant conditioning. Behavioral protocols have been developed for both forms of associative learning, both of which increase the occurrence of biting following training. Because the neural…

A new symmetrical quasi-classical model for electronically non-adiabatic processes: Application to the case of weak non-adiabatic coupling

DOE PAGES

Cotton, Stephen J.; Miller, William H.

2016-10-14

Previous work has shown how a symmetrical quasi-classical (SQC) windowing procedure can be used to quantize the initial and final electronic degrees of freedom in the Meyer-Miller (MM) classical vibronic (i.e, nuclear + electronic) Hamiltonian, and that the approach provides a very good description of electronically non-adiabatic processes within a standard classical molecular dynamics framework for a number of benchmark problems. This study explores application of the SQC/MM approach to the case of very weak non-adiabatic coupling between the electronic states, showing (as anticipated) how the standard SQC/MM approach used to date fails in this limit, and then devises amore » new SQC windowing scheme to deal with it. Finally, application of this new SQC model to a variety of realistic benchmark systems shows that the new model not only treats the weak coupling case extremely well, but it is also seen to describe the “normal” regime (of electronic transition probabilities ≳ 0.1) even more accurately than the previous “standard” model.« less

A new symmetrical quasi-classical model for electronically non-adiabatic processes: Application to the case of weak non-adiabatic coupling

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

Cotton, Stephen J.; Miller, William H.

Previous work has shown how a symmetrical quasi-classical (SQC) windowing procedure can be used to quantize the initial and final electronic degrees of freedom in the Meyer-Miller (MM) classical vibronic (i.e, nuclear + electronic) Hamiltonian, and that the approach provides a very good description of electronically non-adiabatic processes within a standard classical molecular dynamics framework for a number of benchmark problems. This study explores application of the SQC/MM approach to the case of very weak non-adiabatic coupling between the electronic states, showing (as anticipated) how the standard SQC/MM approach used to date fails in this limit, and then devises amore » new SQC windowing scheme to deal with it. Finally, application of this new SQC model to a variety of realistic benchmark systems shows that the new model not only treats the weak coupling case extremely well, but it is also seen to describe the “normal” regime (of electronic transition probabilities ≳ 0.1) even more accurately than the previous “standard” model.« less

Dynamic conductivity from audio to optical frequencies of semiconducting manganites approaching the metal-insulator transition

NASA Astrophysics Data System (ADS)

Lunkenheimer, P.; Mayr, F.; Loidl, A.

2006-07-01

We report the frequency-dependent conductivity of the manganite system La1-xSrxMnO3 (x0.2) when approaching the metal-insulator transition from the insulating side. Results from low-frequency dielectric measurements are combined with spectra in the infrared region. For low doping levels the behavior is dominated by hopping transport of localized charge carriers at low frequencies and by phononic and electronic excitations in the infrared region. For the higher Sr contents the approach of the metallic state is accompanied by the successive suppression of the hopping contribution at low frequencies and by the development of polaronic excitations in the infrared region, which finally become superimposed by a strong Drude contribution in the fully metallic state.

Optical study of the free-carrier response of LaTiO3/SrTiO3 superlattices.

PubMed

Seo, S S A; Choi, W S; Lee, H N; Yu, L; Kim, K W; Bernhard, C; Noh, T W

2007-12-31

We used infrared spectroscopic ellipsometry to investigate the electronic properties of LaTiO_{3}/SrTiO_{3} superlattices (SLs). Our results indicated that, independent of the SL periodicity and individual layer thickness, the SLs exhibited a Drude metallic response with sheet carrier density per interface approximately 3x10;{14} cm;{-2}. This is probably due to the leakage of d electrons at interfaces from the Mott insulator LaTiO3 to the band insulator SrTiO3. We observed a carrier relaxation time approximately 35 fs and mobility approximately 35 cm;{2} V-1 s;{-1} at 10 K, and an unusual temperature dependence of carrier density that was attributed to the dielectric screening of quantum paraelectric SrTiO3.

Electron-electron interactions in doped graphene sheets

NASA Astrophysics Data System (ADS)

Polini, Marco

2012-02-01

In this talk I will review some of the most important electronic properties of graphene. I will first discuss the appearance of plasmaron satellite bands in both angle-resolved photoemission [1] and STM spectra [2,3], emphasizing the important role of the sublattice pseudospin degree of freedom. I will then illustrate some unusual features, which appear only beyond the widely used Random Phase Approximation, characterizing plasmons and Drude weight of the electron gas in this material [4].[4pt] [1] A. Bostwick et al., Science 328, 999 (2010).[0pt] [2] V.W. Brar et al., Phys. Rev. Lett. 104, 036805 (2010).[0pt] [3] A. Principi, M. Polini, and A.H. MacDonald, to be submitted[0pt] [4] S.H. Abedinpour et al., Phys. Rev. B 84, 045429 (2011).

Helicons, magnetoplasma edge, and faraday rotation in solid state plasmas at microwave frequencies.

PubMed

Furdyna, J K

1967-04-01

The effect of magnetic field on propagation of electromagnetic waves through free carrier plasmas in semiconductors is discussed. The Faraday configuration and the parameter ranges omega(c),omega(p) > omega and omega(c) > tau(-1) are specifically considered. Dispersion of helicon waves, propagation near the magnetoplasma edge (omega(p)(2) = omegaomega(c)), and the Faraday rotation are developed in terms of the one-electron Drude theory. Microwave transmission measurements at 35 Gc/s on n-type InSb are presented. Experiments near the magnetoplasma edge yield the value of the static dielectric constant of the InSb lattice K(l) = 19.3 +/- 0.8. Faraday rotation, observed beyond the edge, is found to be extremely large. Some practical possibilities for this effect are considered.

Large optical conductivity of Dirac semimetal Fermi arc surface states

NASA Astrophysics Data System (ADS)

Shi, Li-kun; Song, Justin C. W.

2017-08-01

Fermi arc surface states, a hallmark of topological Dirac semimetals, can host carriers that exhibit unusual dynamics distinct from that of their parent bulk. Here we find that Fermi arc carriers in intrinsic Dirac semimetals possess a strong and anisotropic light-matter interaction. This is characterized by a large Fermi arc optical conductivity when light is polarized transverse to the Fermi arc; when light is polarized along the Fermi arc, Fermi arc optical conductivity is significantly muted. The large surface spectral weight is locked to the wide separation between Dirac nodes and persists as a large Drude weight of Fermi arc carriers when the system is doped. As a result, large and anisotropic Fermi arc conductivity provides a novel means of optically interrogating the topological surfaces states of Dirac semimetals.

Octonacci photonic crystals with negative refraction index materials

NASA Astrophysics Data System (ADS)

Brandão, E. R.; Vasconcelos, M. S.; Anselmo, D. H. A. L.

2016-12-01

We investigate the optical transmission spectra for s-polarized (TE) and p-polarized (TM) waves in one-dimensional photonic quasicrystals on a quasiperiodic multilayer structure made up by alternate layers of SiO2 and metamaterials, organized by following the Octonacci sequence. Maxwell's equations and the transfer-matrix technique are used to derive the transmission spectra for the propagation of normally and obliquely incident optical fields. We assume Drude-Lorentz-type dispersive response for the dielectric permittivity and magnetic permeability of the metamaterials. For normally incident waves, we observe that the spectra does not have self-similar behavior or mirror symmetry and it also features the absence of optical band gap. Also for normally incident waves, we show regions of full transmittance when the incident angle θC = 0° in a particular frequency range.

Nonequilibrium dynamics of the O( N ) model on dS3 and AdS crunches

NASA Astrophysics Data System (ADS)

Kumar, S. Prem; Vaganov, Vladislav

2018-03-01

We study the nonperturbative quantum evolution of the interacting O( N ) vector model at large- N , formulated on a spatial two-sphere, with time dependent couplings which diverge at finite time. This model - the so-called "E-frame" theory, is related via a conformal transformation to the interacting O( N ) model in three dimensional global de Sitter spacetime with time independent couplings. We show that with a purely quartic, relevant deformation the quantum evolution of the E-frame model is regular even when the classical theory is rendered singular at the end of time by the diverging coupling. Time evolution drives the E-frame theory to the large- N Wilson-Fisher fixed point when the classical coupling diverges. We study the quantum evolution numerically for a variety of initial conditions and demonstrate the finiteness of the energy at the classical "end of time". With an additional (time dependent) mass deformation, quantum backreaction lowers the mass, with a putative smooth time evolution only possible in the limit of infinite quartic coupling. We discuss the relevance of these results for the resolution of crunch singularities in AdS geometries dual to E-frame theories with a classical gravity dual.

Production and characterization of murine models of classic and intermediate maple syrup urine disease

PubMed Central

Homanics, Gregg E; Skvorak, Kristen; Ferguson, Carolyn; Watkins, Simon; Paul, Harbhajan S

2006-01-01

Background Maple Syrup Urine Disease (MSUD) is an inborn error of metabolism caused by a deficiency of branched-chain keto acid dehydrogenase. MSUD has several clinical phenotypes depending on the degree of enzyme deficiency. Current treatments are not satisfactory and require new approaches to combat this disease. A major hurdle in developing new treatments has been the lack of a suitable animal model. Methods To create a murine model of classic MSUD, we used gene targeting and embryonic stem cell technologies to create a mouse line that lacked a functional E2 subunit gene of branched-chain keto acid dehydrogenase. To create a murine model of intermediate MSUD, we used transgenic technology to express a human E2 cDNA on the knockout background. Mice of both models were characterized at the molecular, biochemical, and whole animal levels. Results By disrupting the E2 subunit gene of branched-chain keto acid dehydrogenase, we created a gene knockout mouse model of classic MSUD. The homozygous knockout mice lacked branched-chain keto acid dehydrogenase activity, E2 immunoreactivity, and had a 3-fold increase in circulating branched-chain amino acids. These metabolic derangements resulted in neonatal lethality. Transgenic expression of a human E2 cDNA in the liver of the E2 knockout animals produced a model of intermediate MSUD. Branched-chain keto acid dehydrogenase activity was 5–6% of normal and was sufficient to allow survival, but was insufficient to normalize circulating branched-chain amino acids levels, which were intermediate between wildtype and the classic MSUD mouse model. Conclusion These mice represent important animal models that closely approximate the phenotype of humans with the classic and intermediate forms of MSUD. These animals provide useful models to further characterize the pathogenesis of MSUD, as well as models to test novel therapeutic strategies, such as gene and cellular therapies, to treat this devastating metabolic disease. PMID:16579849

A quantum-classical theory with nonlinear and stochastic dynamics

NASA Astrophysics Data System (ADS)

Burić, N.; Popović, D. B.; Radonjić, M.; Prvanović, S.

2014-12-01

The method of constrained dynamical systems on the quantum-classical phase space is utilized to develop a theory of quantum-classical hybrid systems. Effects of the classical degrees of freedom on the quantum part are modeled using an appropriate constraint, and the interaction also includes the effects of neglected degrees of freedom. Dynamical law of the theory is given in terms of nonlinear stochastic differential equations with Hamiltonian and gradient terms. The theory provides a successful dynamical description of the collapse during quantum measurement.

Computational and Experimental Characterization of Ribosomal DNA and RNA G-Quadruplexes

NASA Astrophysics Data System (ADS)

Cho, Samuel

DNA G-quadruplexes in human telomeres and gene promoters are being extensively studied for their role in controlling the growth of cancer cells. Recent studies strongly suggest that guanine (G)-rich genes encoding pre-ribosomal RNA (pre-rRNA) are a potential anticancer target through the inhibition of RNA polymerase I (Pol I) in ribosome biogenesis. However, the structures of ribosomal G-quadruplexes at atomic resolution are unknown, and very little biophysical characterization has been performed on them to date. Here, we have modeled two putative rDNA G-quadruplex structures, NUC 19P and NUC 23P, which we observe via circular dichroism (CD) spectroscopy to adopt a predominantly parallel topology, and their counterpart rRNA. To validate and refine the putative ribosomal G-quadruplex structures, we performed all-atom molecular dynamics (MD) simulations using the CHARMM36 force field in the presence and absence of stabilizing K + or Na + ions. We optimized the CHARMM36 force field K + parameters to be more consistent with quantum mechanical calculations (and the polarizable Drude model force field) so that the K + ion is predominantly in the G-quadruplex channel. Our MD simulations show that the rDNA G-quadruplex have more well-defined, predominantly parallel-topology structures than rRNA and NUC 19P is more structured than NUC 23P, which features extended loops. Our study demonstrates that they are both potential targets for the design of novel chemotherapeutics.

Laser-induced periodic surface structures formation: investigation of the effect of nonlinear absorption of laser energy in different materials

NASA Astrophysics Data System (ADS)

Levy, Yoann; Bulgakova, Nadezhda M.; Mocek, Tomáš

2017-05-01

To get insight into laser-induced periodic surface structures (LIPSS) formation, the relaxation of a modulation in the temperature profile is investigated numerically on surfaces of two different kinds of materials (metals and dielectrics; gold and fused silica as examples) upon irradiation by ultrashort laser pulses. The temperature modulation is assumed to originate from the interference between the incoming laser pulse and the surface electromagnetic wave, which is considered as the main mechanism of LIPSS formation. For comparative studies of laser energy dissipation, a simplified 2D approach is used. It is based on the two-temperature model (TTM) and considers the mechanisms of nonlinear absorption of laser light (multiphoton ionization in fused silica; temperature-dependent thermophysical and optical properties in gold) and relaxation (electron trapping to excitonic states in fused silica). The TTM is coupled with the Drude model, considering the evolution of optical properties as a function of free-carrier density and/or temperature. The development and decay of the lattice temperature modulation, which can govern the LIPSS formation, is followed during electron-lattice thermalization time and beyond. It is shown that strong temperature gradients can form along the surfaces of both kinds of materials under study within the fluence range typical for LIPSS formation. Considerable changes in optical properties of these materials are found as a function of time, including metals, for which a constant reflectivity is usually assumed. Effects of nonlinear absorption on the surface temperature dynamics are reported.

Twisted nematic liquid crystal cells with rubbed poly(3,4-ethylenedioxythiophene)/poly(styrenesulfonate) films for active polarization control of terahertz waves

NASA Astrophysics Data System (ADS)

Sasaki, Tomoyuki; Okuyama, Hiroki; Sakamoto, Moritsugu; Noda, Kohei; Okamoto, Hiroyuki; Kawatsuki, Nobuhiro; Ono, Hiroshi

2017-04-01

We fabricated a terahertz (THz) polarization converter using a twisted nematic (TN) liquid crystal (LC) cell. Poly(3,4-ethylenedioxythiophene)/poly(styrenesulfonate) (PEDOT/PSS) films coated on quartz glass substrates were used as electrode layers in the TN LC cell. The PEDOT/PSS films were rubbed unidirectionally using a rayon cloth to align the nematic LC, thereby also serving as an alignment layer. The azimuthal surface anchoring strength of the PEDOT/PSS films was measured to be 5 × 10-4 J/m2 using the Néel wall method, which is similar to that of typical polymeric alignment layers. The optical constants of the PEDOT/PSS film in the THz range were also characterized using the Drude-Smith model, and the results indicated that the PEDOT/PSS films could be used both as transparent electrodes in the THz range and as alignment layers for the LC. The electro-optical properties of the fabricated TN LC cell were also investigated using a polarized visible laser and THz time-domain spectroscopic system. In particular, the transmission spectra and polarization conversion property of the TN LC cell in the THz range were theoretically analyzed based on a stratified model that considers optical anisotropy, absorption, and multiple interference. This work substantiates the advantages of TN LC cells with rubbed PEDOT/PSS films useful for THz polarization converters with electrical tunability.

On classical and quantum dynamics of tachyon-like fields and their cosmological implications

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

Dimitrijević, Dragoljub D., E-mail: ddrag@pmf.ni.ac.rs; Djordjević, Goran S., E-mail: ddrag@pmf.ni.ac.rs; Milošević, Milan, E-mail: ddrag@pmf.ni.ac.rs

2014-11-24

We consider a class of tachyon-like potentials, motivated by string theory, D-brane dynamics and inflation theory in the context of classical and quantum mechanics. A formalism for describing dynamics of tachyon fields in spatially homogenous and one-dimensional - classical and quantum mechanical limit is proposed. A few models with concrete potentials are considered. Additionally, possibilities for p-adic and adelic generalization of these models are discussed. Classical actions and corresponding quantum propagators, in the Feynman path integral approach, are calculated in a form invariant on a change of the background number fields, i.e. on both archimedean and nonarchimedean spaces. Looking formore » a quantum origin of inflation, relevance of p-adic and adelic generalizations are briefly discussed.« less

PDF-based heterogeneous multiscale filtration model.

PubMed

Gong, Jian; Rutland, Christopher J

2015-04-21

Motivated by modeling of gasoline particulate filters (GPFs), a probability density function (PDF) based heterogeneous multiscale filtration (HMF) model is developed to calculate filtration efficiency of clean particulate filters. A new methodology based on statistical theory and classic filtration theory is developed in the HMF model. Based on the analysis of experimental porosimetry data, a pore size probability density function is introduced to represent heterogeneity and multiscale characteristics of the porous wall. The filtration efficiency of a filter can be calculated as the sum of the contributions of individual collectors. The resulting HMF model overcomes the limitations of classic mean filtration models which rely on tuning of the mean collector size. Sensitivity analysis shows that the HMF model recovers the classical mean model when the pore size variance is very small. The HMF model is validated by fundamental filtration experimental data from different scales of filter samples. The model shows a good agreement with experimental data at various operating conditions. The effects of the microstructure of filters on filtration efficiency as well as the most penetrating particle size are correctly predicted by the model.

Advantages of new cardiovascular risk-assessment strategies in high-risk patients with hypertension.

PubMed

Ruilope, Luis M; Segura, Julian

2005-10-01

Accurate assessment of cardiovascular disease (CVD) risk in patients with hypertension is important when planning appropriate treatment of modifiable risk factors. The causes of CVD are multifactorial, and hypertension seldom exists as an isolated risk factor. Classic models of risk assessment are more accurate than a simple counting of risk factors, but they are not generalizable to all populations. In addition, the risk associated with hypertension is graded, continuous, and independent of other risk factors, and this is not reflected in classic models of risk assessment. This article is intended to review both classic and newer models of CVD risk assessment. MEDLINE was searched for articles published between 1990 and 2005 that contained the terms cardiovascular disease, hypertension, or risk assessment. Articles describing major clinical trials, new data about cardiovascular risk, or global risk stratification were selected for review. Some patients at high long-term risk for CVD events (eg, patients aged <50 years with multiple risk factors) may go untreated because they do not meet the absolute risk-intervention threshold of 20% risk over 10 years with the classic model. Recognition of the limitations of classic risk-assessment models led to new guidelines, particularly those of the European Society of Hypertension-European Society of Cardiology. These guidelines view hypertension as one of many risk and disease factors that require treatment to decrease risk. These newer guidelines include a more comprehensive range of risk factors and more finely graded blood pressure ranges to stratify patients by degree of risk. Whether they accurately predict CVD risk in most populations is not known. Evidence from the Valsartan Antihypertensive Long-term Use Evaluation (VALUE) study, which stratified patients by several risk and disease factors, highlights the predictive value of some newer CVD risk assessments. Modern risk assessments, which include blood pressure along with a wide array of modifiable risk factors, may be more accurate than classic models for CVD risk prediction.

Model-Selection Theory: The Need for a More Nuanced Picture of Use-Novelty and Double-Counting.

PubMed

Steele, Katie; Werndl, Charlotte

2018-06-01

This article argues that common intuitions regarding (a) the specialness of 'use-novel' data for confirmation and (b) that this specialness implies the 'no-double-counting rule', which says that data used in 'constructing' (calibrating) a model cannot also play a role in confirming the model's predictions, are too crude. The intuitions in question are pertinent in all the sciences, but we appeal to a climate science case study to illustrate what is at stake. Our strategy is to analyse the intuitive claims in light of prominent accounts of confirmation of model predictions. We show that on the Bayesian account of confirmation, and also on the standard classical hypothesis-testing account, claims (a) and (b) are not generally true; but for some select cases, it is possible to distinguish data used for calibration from use-novel data, where only the latter confirm. The more specialized classical model-selection methods, on the other hand, uphold a nuanced version of claim (a), but this comes apart from (b), which must be rejected in favour of a more refined account of the relationship between calibration and confirmation. Thus, depending on the framework of confirmation, either the scope or the simplicity of the intuitive position must be revised. 1   Introduction 2   A Climate Case Study 3   The Bayesian Method vis-à-vis Intuitions 4   Classical Tests vis-à-vis Intuitions 5   Classical Model-Selection Methods vis-à-vis Intuitions    5.1   Introducing classical model-selection methods    5.2   Two cases 6   Re-examining Our Case Study 7   Conclusion .

Integral formulae of the canonical correlation functions for the one dimensional transverse Ising model

NASA Astrophysics Data System (ADS)

Inoue, Makoto

2017-12-01

Some new formulae of the canonical correlation functions for the one dimensional quantum transverse Ising model are found by the ST-transformation method using a Morita's sum rule and its extensions for the two dimensional classical Ising model. As a consequence we obtain a time-independent term of the dynamical correlation functions. Differences of quantum version and classical version of these formulae are also discussed.

Generalized quantum theory of recollapsing homogeneous cosmologies

NASA Astrophysics Data System (ADS)

Craig, David; Hartle, James B.

2004-06-01

A sum-over-histories generalized quantum theory is developed for homogeneous minisuperspace type A Bianchi cosmological models, focusing on the particular example of the classically recollapsing Bianchi type-IX universe. The decoherence functional for such universes is exhibited. We show how the probabilities of decoherent sets of alternative, coarse-grained histories of these model universes can be calculated. We consider in particular the probabilities for classical evolution defined by a suitable coarse graining. For a restricted class of initial conditions and coarse grainings we exhibit the approximate decoherence of alternative histories in which the universe behaves classically and those in which it does not. For these situations we show that the probability is near unity for the universe to recontract classically if it expands classically. We also determine the relative probabilities of quasiclassical trajectories for initial states of WKB form, recovering for such states a precise form of the familiar heuristic “JṡdΣ” rule of quantum cosmology, as well as a generalization of this rule to generic initial states.

A new class of ensemble conserving algorithms for approximate quantum dynamics: Theoretical formulation and model problems.

PubMed

Smith, Kyle K G; Poulsen, Jens Aage; Nyman, Gunnar; Rossky, Peter J

2015-06-28

We develop two classes of quasi-classical dynamics that are shown to conserve the initial quantum ensemble when used in combination with the Feynman-Kleinert approximation of the density operator. These dynamics are used to improve the Feynman-Kleinert implementation of the classical Wigner approximation for the evaluation of quantum time correlation functions known as Feynman-Kleinert linearized path-integral. As shown, both classes of dynamics are able to recover the exact classical and high temperature limits of the quantum time correlation function, while a subset is able to recover the exact harmonic limit. A comparison of the approximate quantum time correlation functions obtained from both classes of dynamics is made with the exact results for the challenging model problems of the quartic and double-well potentials. It is found that these dynamics provide a great improvement over the classical Wigner approximation, in which purely classical dynamics are used. In a special case, our first method becomes identical to centroid molecular dynamics.

A Novel Design of Circular Edge Bow-Tie Nano Antenna for Energy Harvesting

NASA Astrophysics Data System (ADS)

Haque, Ahasanul; Reza, Ahmed Wasif; Kumar, Narendra

2015-11-01

In this study, a novel nano antenna is designed in order to convert the high frequency solar energy, thermal energy or earth re-emitted sun's energy into electricity. The proposed antenna is gold printed on a SiO2 layer, designed as a circular edge bow-tie with a ground plane at the bottom of the substrate. The Lorentz-Drude model is used to analyze the behavior of gold at the infrared band of frequencies. The proposed antenna is designed by 3D-electromagnetic solver, and analyzed for optimization of metal thickness, gap size, and antenna's geometrical length. Simulations are conducted in order to investigate the behavior of the antenna illuminated by the circularly polarized plane wave. The numerical simulations are studied for improving the harvesting E-field of the antenna within 5 THz-40 THz frequency range. The proposed antenna offers multiple resonance frequency and better return loss within the frequency bands of 23.2 THz to 27 THz (bandwidth 3.8 THz) and 31 THz to 35.9 THz (bandwidth 4.9 THz). An output electric field of 0.656 V/µm is simulated at 25.3 THz. The best fitted gap size at the feed point is achieved as 50 nm with the substrate thickness of 1.2 µm.

Simulation of solution phase electron transfer in a compact donor-acceptor dyad.

PubMed

Kowalczyk, Tim; Wang, Lee-Ping; Van Voorhis, Troy

2011-10-27

Charge separation (CS) and charge recombination (CR) rates in photosynthetic architectures are difficult to control, yet their ratio can make or break photon-to-current conversion efficiencies. A rational design approach to the enhancement of CS over CR requires a mechanistic understanding of the underlying electron-transfer (ET) process, including the role of the environment. Toward this goal, we introduce a QM/MM protocol for ET simulations and use it to characterize CR in the formanilide-anthraquinone dyad (FAAQ). Our simulations predict fast recombination of the charge-transfer excited state, in agreement with recent experiments. The computed electronic couplings show an electronic state dependence and are weaker in solution than in the gas phase. We explore the role of cis-trans isomerization on the CR kinetics, and we find strong correlation between the vertical energy gaps of the full simulations and a collective solvent polarization coordinate. Our approach relies on constrained density functional theory to obtain accurate diabatic electronic states on the fly for molecular dynamics simulations, while orientational and electronic polarization of the solvent is captured by a polarizable force field based on a Drude oscillator model. The method offers a unified approach to the characterization of driving forces, reorganization energies, electronic couplings, and nonlinear solvent effects in light-harvesting systems.

Effect of core-shell structure on optical properties of Au-Cu2O nanoparticles

NASA Astrophysics Data System (ADS)

Sai, Cong Doanh; Ngac, An Bang

2018-03-01

Solid Au-Cu2O core-shell nanoparticles were synthesized using gold nanoparticles of 16.6 nm in size as the core. The core-shell structure of the synthesized particles was confirmed and characterized by TEM and HRTEM images. Due to their similar crystal structure, the (111) planes of Cu2O are nucleated and grown epitaxially on the {111} facets of Au nanoparticles with the lattice mismatch of about 4.3% resulting in a polycrystallized Cu2O shell covering the Au nanocore. Due to the quantum confinement effect, the band gap energy Eg of the synthesized Cu2O shells is blue-shifted from 2.35 to 2.70 eV as the shell thickness decreases from of 24.6±3.6 to 9.0±1.7 nm. The localized SPR (Surface Plasmon Resonance) peak of the Au nanocore undergoes a large red shift of the order of a hundred of nm due to both the high refractive index and the increase of the thickness of Cu2O shell. Theoretical models within the Drude framework significantly underestimate the experimental data and predict a wrong rate of change of the SPR peak position with respect to the shell thickness.

Optical and electronic properties of conductive ternary nitrides with rare- or alkaline-earth elements

NASA Astrophysics Data System (ADS)

Kassavetis, S.; Hodroj, A.; Metaxa, C.; Logothetidis, S.; Pierson, J. F.; Patsalas, P.

2016-12-01

Conductive nitrides, such as TiN, are key engineering materials for electronics, photonics, and plasmonics; one of the essential issues for such applications is the ability of tuning the conduction electron density, the resistivity, and the electron scattering. While enhancing the conduction electron density and blueshifting the intraband absorption towards the UV were easily achieved previously, reducing the conduction electron density and redshifting the intraband absorption into the infrared are still an open issue. The latter is achieved in this work by alloying TiN by rare earth (RE = Sc, Y, La) or alkaline earth (AE = Mg, Ca) atoms in Ti substitutional positions. The produced TixRE1-xN and TixAE1-xN thin film samples were grown by a hybrid arc evaporation/sputtering process, and most of them are stable in the B1 cubic structure. Their optical properties were studied in an extensive spectral range by spectroscopic ellipsometry. The ellipsometric spectra were analyzed and quantified by the Drude-Lorentz model, which provided the conduction electron density, the electron mean free path, and the resistivity. The observed interband transitions are firmly assigned, and the optical and electrical properties of TixRE1-xN and TixAE1-xN are quantitatively correlated with their composition and crystal structure.

Electrical and optical properties of sub-10 nm nickel silicide films for silicon solar cells

NASA Astrophysics Data System (ADS)

Brahmi, Hatem; Ravipati, Srikanth; Yarali, Milad; Shervin, Shahab; Wang, Weijie; Ryou, Jae-Hyun; Mavrokefalos, Anastassios

2017-01-01

Highly conductive and transparent films of ultra-thin p-type nickel silicide films have been prepared by RF magnetron sputtering of nickel on silicon substrates followed by rapid thermal annealing in an inert environment in the temperature range 400-600 °C. The films are uniform throughout the wafer with thicknesses in the range of 3-6 nm. The electrical and optical properties are presented for nickel silicide films with varying thickness. The Drude-Lorentz model and Fresnel equations were used to calculate the dielectric properties, sheet resistance, absorption and transmission of the films. These ultrathin nickel silicide films have excellent optoelectronic properties for p-type contacts with optical transparencies up to 80% and sheet resistance as low as ~0.15 µΩ cm. Furthermore, it was shown that the use of a simple anti-reflection (AR) coating can recover most of the reflected light approaching the values of a standard Si solar cell with the same AR coating. Overall, the combination of ultra-low thickness, high transmittance, low sheet resistance and ability to recover the reflected light by utilizing standard AR coating makes them ideal for utilization in silicon based photovoltaic technologies as a p-type transparent conductor.

Probing Cosmic Dust of the Early Universe through High-Redshift Gamma-Ray Bursts

NASA Astrophysics Data System (ADS)

Liang, S. L.; Li, Aigen

2009-01-01

We explore the extinction properties of the dust in the distant universe through the afterglows of high-redshifted gamma-ray bursts (GRBs) based on the "Drude" model which, unlike previous studies, does not require a prior assumption of template extinction laws. We select GRB 070802 at z ≈ 2.45 (which shows clear evidence for the 2175 Å extinction bump) and GRB 050904 at z ≈ 6.29, the second most distant GRB observed to date. We fit their afterglow spectra to determine the extinction of their host galaxies. We find that (1) their extinction curves differ substantially from that of the Milky Way and the Small and Large Magellanic Clouds (which were widely adopted as template extinction laws in the literature); (2) the 2175 Å extinction feature appears to be also present in GRB 050904 at z ≈ 6.29; and (3) there does not appear to be strong evidence for the dependence of dust extinction on redshifts. The inferred extinction curves are closely reproduced in terms of a mixture of amorphous silicate and graphite, both of which are expected supernova condensates and have been identified in primitive meteorites as presolar grains originating from supernovae (which are considered as the main source of dust at high-z).

Surface plasmon enhanced SWIR absorption at the ultra n-doped substrate/PbSe nanostructure layer interface

NASA Astrophysics Data System (ADS)

Wittenberg, Vladimir; Rosenblit, Michael; Sarusi, Gabby

2017-08-01

This work presents simulation results of the plasmon enhanced absorption that can be achieved in the short wavelength infrared (SWIR - 1200 nm to 1800 nm) spectral range at the interface between ultra-heavily doped substrates and a PbSe nanostructure non-epitaxial growth absorbing layer. The absorption enhancement simulated in this study is due to surface plasmon polariton (SPP) excitation at the interface between these ultra-heavily n-doped GaAs or GaN substrates, which are nearly semimetals to SWIR light, and an absorption layer made of PbSe nano-spheres or nano-columns. The ultra-heavily doped GaAs or GaN substrates are simulated as examples, based on the Drude-Lorentz permittivity model. In the simulation, the substrates and the absorption layer were patterned jointly to forma blazed lattice, and then were back-illuminated using SWIR with a central wavelength of 1500 nm. The maximal field enhancement achieved was 17.4 with a penetration depth of 40 nm. Thus, such architecture of an ultra-heavily doped semiconductor and infrared absorbing layer can further increase the absorption due to the plasmonic enhanced absorption effect in the SWIR spectral band without the need to use a metallic layer as in the case of visible light.

The Rat Model in Microsurgery Education: Classical Exercises and New Horizons

PubMed Central

Shurey, Sandra; Akelina, Yelena; Legagneux, Josette; Malzone, Gerardo; Jiga, Lucian

2014-01-01

Microsurgery is a precise surgical skill that requires an extensive training period and the supervision of expert instructors. The classical training schemes in microsurgery have started with multiday experimental courses on the rat model. These courses have offered a low threat supervised high fidelity laboratory setting in which students can steadily and rapidly progress. This simulated environment allows students to make and recognise mistakes in microsurgery techniques and thus shifts any related risks of the early training period from the operating room to the lab. To achieve a high level of skill acquisition before beginning clinical practice, students are trained on a comprehensive set of exercises the rat model can uniquely provide, with progressive complexity as competency improves. This paper presents the utility of the classical rat model in three of the earliest microsurgery training centres and the new prospects that this versatile and expansive training model offers. PMID:24883268

Mixed quantum-classical simulation of the hydride transfer reaction catalyzed by dihydrofolate reductase based on a mapped system-harmonic bath model

NASA Astrophysics Data System (ADS)

Xu, Yang; Song, Kai; Shi, Qiang

2018-03-01

The hydride transfer reaction catalyzed by dihydrofolate reductase is studied using a recently developed mixed quantum-classical method to investigate the nuclear quantum effects on the reaction. Molecular dynamics simulation is first performed based on a two-state empirical valence bond potential to map the atomistic model to an effective double-well potential coupled to a harmonic bath. In the mixed quantum-classical simulation, the hydride degree of freedom is quantized, and the effective harmonic oscillator modes are treated classically. It is shown that the hydride transfer reaction rate using the mapped effective double-well/harmonic-bath model is dominated by the contribution from the ground vibrational state. Further comparison with the adiabatic reaction rate constant based on the Kramers theory confirms that the reaction is primarily vibrationally adiabatic, which agrees well with the high transmission coefficients found in previous theoretical studies. The calculated kinetic isotope effect is also consistent with the experimental and recent theoretical results.

Robust linear discriminant models to solve financial crisis in banking sectors

NASA Astrophysics Data System (ADS)

Lim, Yai-Fung; Yahaya, Sharipah Soaad Syed; Idris, Faoziah; Ali, Hazlina; Omar, Zurni

2014-12-01

Linear discriminant analysis (LDA) is a widely-used technique in patterns classification via an equation which will minimize the probability of misclassifying cases into their respective categories. However, the performance of classical estimators in LDA highly depends on the assumptions of normality and homoscedasticity. Several robust estimators in LDA such as Minimum Covariance Determinant (MCD), S-estimators and Minimum Volume Ellipsoid (MVE) are addressed by many authors to alleviate the problem of non-robustness of the classical estimates. In this paper, we investigate on the financial crisis of the Malaysian banking institutions using robust LDA and classical LDA methods. Our objective is to distinguish the "distress" and "non-distress" banks in Malaysia by using the LDA models. Hit ratio is used to validate the accuracy predictive of LDA models. The performance of LDA is evaluated by estimating the misclassification rate via apparent error rate. The results and comparisons show that the robust estimators provide a better performance than the classical estimators for LDA.

A System Computational Model of Implicit Emotional Learning

PubMed Central

Puviani, Luca; Rama, Sidita

2016-01-01

Nowadays, the experimental study of emotional learning is commonly based on classical conditioning paradigms and models, which have been thoroughly investigated in the last century. Unluckily, models based on classical conditioning are unable to explain or predict important psychophysiological phenomena, such as the failure of the extinction of emotional responses in certain circumstances (for instance, those observed in evaluative conditioning, in post-traumatic stress disorders and in panic attacks). In this manuscript, starting from the experimental results available from the literature, a computational model of implicit emotional learning based both on prediction errors computation and on statistical inference is developed. The model quantitatively predicts (a) the occurrence of evaluative conditioning, (b) the dynamics and the resistance-to-extinction of the traumatic emotional responses, (c) the mathematical relation between classical conditioning and unconditioned stimulus revaluation. Moreover, we discuss how the derived computational model can lead to the development of new animal models for resistant-to-extinction emotional reactions and novel methodologies of emotions modulation. PMID:27378898

A System Computational Model of Implicit Emotional Learning.

PubMed

Puviani, Luca; Rama, Sidita

2016-01-01

Nowadays, the experimental study of emotional learning is commonly based on classical conditioning paradigms and models, which have been thoroughly investigated in the last century. Unluckily, models based on classical conditioning are unable to explain or predict important psychophysiological phenomena, such as the failure of the extinction of emotional responses in certain circumstances (for instance, those observed in evaluative conditioning, in post-traumatic stress disorders and in panic attacks). In this manuscript, starting from the experimental results available from the literature, a computational model of implicit emotional learning based both on prediction errors computation and on statistical inference is developed. The model quantitatively predicts (a) the occurrence of evaluative conditioning, (b) the dynamics and the resistance-to-extinction of the traumatic emotional responses, (c) the mathematical relation between classical conditioning and unconditioned stimulus revaluation. Moreover, we discuss how the derived computational model can lead to the development of new animal models for resistant-to-extinction emotional reactions and novel methodologies of emotions modulation.

Generalized Quantum Theory of Bianchi IX Cosmologies

NASA Astrophysics Data System (ADS)

Craig, David; Hartle, James

2003-04-01

We apply sum-over-histories generalized quantum theory to the closed homogeneous minisuperspace Bianchi IX cosmological model. We sketch how the probabilities in decoherent sets of alternative, coarse-grained histories of this model universe are calculated. We consider in particular, the probabilities for classical evolution in a suitable coarse-graining. For a restricted class of initial conditions and coarse grainings we exhibit the approximate decoherence of alternative histories in which the universe behaves classically and those in which it does not, illustrating the prediction that these universes will evolve in an approximately classical manner with a probability near unity.

Classical analysis of quantum phase transitions in a bilayer model.

PubMed

Figueiredo, Mariane Camargos; Cotta, Tathiana Moreira; Pellegrino, Giancarlo Queiroz

2010-01-01

In this Brief Report we extend the classical analysis performed on the schematic model proposed in [T. Moreira, G. Q. Pellegrino, J. G. Peixoto de Faria, M. C. Nemes, F. Camargo, and A. F. R. Toledo Piza, Phys. Rev. E 77, 051102 (2008)] concerning quantum phase transitions in a bilayer system. We show that appropriate integrations along the classical periodic orbits reproduce with excellent agreement both the quantum spectrum and the expected mean value for the number of excitons in the system, quantities which are directly related to the observed boson-fermion quantum phase transition.

From the limits of the classical model of sensitometric curves to a realistic model based on the percolation theory for GafChromic EBT films.

PubMed

del Moral, F; Vázquez, J A; Ferrero, J J; Willisch, P; Ramírez, R D; Teijeiro, A; López Medina, A; Andrade, B; Vázquez, J; Salvador, F; Medal, D; Salgado, M; Muñoz, V

2009-09-01

Modern radiotherapy uses complex treatments that necessitate more complex quality assurance procedures. As a continuous medium, GafChromic EBT films offer suitable features for such verification. However, its sensitometric curve is not fully understood in terms of classical theoretical models. In fact, measured optical densities and those predicted by the classical models differ significantly. This difference increases systematically with wider dose ranges. Thus, achieving the accuracy required for intensity-modulated radiotherapy (IMRT) by classical methods is not possible, plecluding their use. As a result, experimental parametrizations, such as polynomial fits, are replacing phenomenological expressions in modern investigations. This article focuses on identifying new theoretical ways to describe sensitometric curves and on evaluating the quality of fit for experimental data based on four proposed models. A whole mathematical formalism starting with a geometrical version of the classical theory is used to develop new expressions for the sensitometric curves. General results from the percolation theory are also used. A flat-bed-scanner-based method was chosen for the film analysis. Different tests were performed, such as consistency of the numeric results for the proposed model and double examination using data from independent researchers. Results show that the percolation-theory-based model provides the best theoretical explanation for the sensitometric behavior of GafChromic films. The different sizes of active centers or monomer crystals of the film are the basis of this model, allowing acquisition of information about the internal structure of the films. Values for the mean size of the active centers were obtained in accordance with technical specifications. In this model, the dynamics of the interaction between the active centers of GafChromic film and radiation is also characterized by means of its interaction cross-section value. The percolation model fulfills the accuracy requirements for quality-control procedures when large ranges of doses are used and offers a physical explanation for the film response.

Modelling Of Flotation Processes By Classical Mathematical Methods - A Review

NASA Astrophysics Data System (ADS)

Jovanović, Ivana; Miljanović, Igor

2015-12-01

Flotation process modelling is not a simple task, mostly because of the process complexity, i.e. the presence of a large number of variables that (to a lesser or a greater extent) affect the final outcome of the mineral particles separation based on the differences in their surface properties. The attempts toward the development of the quantitative predictive model that would fully describe the operation of an industrial flotation plant started in the middle of past century and it lasts to this day. This paper gives a review of published research activities directed toward the development of flotation models based on the classical mathematical rules. The description and systematization of classical flotation models were performed according to the available references, with emphasize exclusively given to the flotation process modelling, regardless of the model application in a certain control system. In accordance with the contemporary considerations, models were classified as the empirical, probabilistic, kinetic and population balance types. Each model type is presented through the aspects of flotation modelling at the macro and micro process levels.

Evaluating the Classical Versus an Emerging Conceptual Model of Peatland Methane Dynamics

Treesearch

Wendy H. Yang; Gavin McNicol; Yit Arn Teh; Katerina Estera-Molina; Tana E. Wood; Whendee L. Silver

2017-01-01

Methane (CH4) is a potent greenhouse gas that is both produced and consumed in soils by microbially mediated processes sensitive to soil redox. We evaluated the classical conceptual model of peatland CH4 dynamics—in which the water table position determines the vertical distribution of methanogenesis and methanotrophy—...

A Systematic Comparison between Classical Optimal Scaling and the Two-Parameter IRT Model

ERIC Educational Resources Information Center

Warrens, Matthijs J.; de Gruijter, Dato N. M.; Heiser, Willem J.

2007-01-01

In this article, the relationship between two alternative methods for the analysis of multivariate categorical data is systematically explored. It is shown that the person score of the first dimension of classical optimal scaling correlates strongly with the latent variable for the two-parameter item response theory (IRT) model. Next, under the…

Classical Item Analysis Using Latent Variable Modeling: A Note on a Direct Evaluation Procedure

ERIC Educational Resources Information Center

Raykov, Tenko; Marcoulides, George A.

2011-01-01

A directly applicable latent variable modeling procedure for classical item analysis is outlined. The method allows one to point and interval estimate item difficulty, item correlations, and item-total correlations for composites consisting of categorical items. The approach is readily employed in empirical research and as a by-product permits…

Effective model hierarchies for dynamic and static classical density functional theories

NASA Astrophysics Data System (ADS)

Majaniemi, S.; Provatas, N.; Nonomura, M.

2010-09-01

The origin and methodology of deriving effective model hierarchies are presented with applications to solidification of crystalline solids. In particular, it is discussed how the form of the equations of motion and the effective parameters on larger scales can be obtained from the more microscopic models. It will be shown that tying together the dynamic structure of the projection operator formalism with static classical density functional theories can lead to incomplete (mass) transport properties even though the linearized hydrodynamics on large scales is correctly reproduced. To facilitate a more natural way of binding together the dynamics of the macrovariables and classical density functional theory, a dynamic generalization of density functional theory based on the nonequilibrium generating functional is suggested.

A survey on hysteresis modeling, identification and control

NASA Astrophysics Data System (ADS)

Hassani, Vahid; Tjahjowidodo, Tegoeh; Do, Thanh Nho

2014-12-01

The various mathematical models for hysteresis such as Preisach, Krasnosel'skii-Pokrovskii (KP), Prandtl-Ishlinskii (PI), Maxwell-Slip, Bouc-Wen and Duhem are surveyed in terms of their applications in modeling, control and identification of dynamical systems. In the first step, the classical formalisms of the models are presented to the reader, and more broadly, the utilization of the classical models is considered for development of more comprehensive models and appropriate controllers for corresponding systems. In addition, the authors attempt to encourage the reader to follow the existing mathematical models of hysteresis to resolve the open problems.

Unicorns in the world of chemical bonding models.

PubMed

Frenking, Gernot; Krapp, Andreas

2007-01-15

The appearance and the significance of heuristically developed bonding models are compared with the phenomenon of unicorns in mythical saga. It is argued that classical bonding models played an essential role for the development of the chemical science providing the language which is spoken in the territory of chemistry. The advent and the further development of quantum chemistry demands some restrictions and boundary conditions for classical chemical bonding models, which will continue to be integral parts of chemistry. Copyright (c) 2006 Wiley Periodicals, Inc.

The Concept of Command Leadership in the Military Classics: Ardant du Picq and Foch.

DTIC Science & Technology

1986-04-01

counseling techniques. These lessons are then linked to some form of socio- psychological model designed to provide the officer with a list of leadership...the military has substituted contemporary quasi- psychology and business leadership models for the classical combat models" (12:1). In response to this...leadership, the military seems to- concentrate far more heavily on socio- psychological factors and modern managerial techniques than on the traits and

Modelling individual differences in the form of Pavlovian conditioned approach responses: a dual learning systems approach with factored representations.

PubMed

Lesaint, Florian; Sigaud, Olivier; Flagel, Shelly B; Robinson, Terry E; Khamassi, Mehdi

2014-02-01

Reinforcement Learning has greatly influenced models of conditioning, providing powerful explanations of acquired behaviour and underlying physiological observations. However, in recent autoshaping experiments in rats, variation in the form of Pavlovian conditioned responses (CRs) and associated dopamine activity, have questioned the classical hypothesis that phasic dopamine activity corresponds to a reward prediction error-like signal arising from a classical Model-Free system, necessary for Pavlovian conditioning. Over the course of Pavlovian conditioning using food as the unconditioned stimulus (US), some rats (sign-trackers) come to approach and engage the conditioned stimulus (CS) itself - a lever - more and more avidly, whereas other rats (goal-trackers) learn to approach the location of food delivery upon CS presentation. Importantly, although both sign-trackers and goal-trackers learn the CS-US association equally well, only in sign-trackers does phasic dopamine activity show classical reward prediction error-like bursts. Furthermore, neither the acquisition nor the expression of a goal-tracking CR is dopamine-dependent. Here we present a computational model that can account for such individual variations. We show that a combination of a Model-Based system and a revised Model-Free system can account for the development of distinct CRs in rats. Moreover, we show that revising a classical Model-Free system to individually process stimuli by using factored representations can explain why classical dopaminergic patterns may be observed for some rats and not for others depending on the CR they develop. In addition, the model can account for other behavioural and pharmacological results obtained using the same, or similar, autoshaping procedures. Finally, the model makes it possible to draw a set of experimental predictions that may be verified in a modified experimental protocol. We suggest that further investigation of factored representations in computational neuroscience studies may be useful.

Modelling Individual Differences in the Form of Pavlovian Conditioned Approach Responses: A Dual Learning Systems Approach with Factored Representations

PubMed Central

Lesaint, Florian; Sigaud, Olivier; Flagel, Shelly B.; Robinson, Terry E.; Khamassi, Mehdi

2014-01-01

Reinforcement Learning has greatly influenced models of conditioning, providing powerful explanations of acquired behaviour and underlying physiological observations. However, in recent autoshaping experiments in rats, variation in the form of Pavlovian conditioned responses (CRs) and associated dopamine activity, have questioned the classical hypothesis that phasic dopamine activity corresponds to a reward prediction error-like signal arising from a classical Model-Free system, necessary for Pavlovian conditioning. Over the course of Pavlovian conditioning using food as the unconditioned stimulus (US), some rats (sign-trackers) come to approach and engage the conditioned stimulus (CS) itself – a lever – more and more avidly, whereas other rats (goal-trackers) learn to approach the location of food delivery upon CS presentation. Importantly, although both sign-trackers and goal-trackers learn the CS-US association equally well, only in sign-trackers does phasic dopamine activity show classical reward prediction error-like bursts. Furthermore, neither the acquisition nor the expression of a goal-tracking CR is dopamine-dependent. Here we present a computational model that can account for such individual variations. We show that a combination of a Model-Based system and a revised Model-Free system can account for the development of distinct CRs in rats. Moreover, we show that revising a classical Model-Free system to individually process stimuli by using factored representations can explain why classical dopaminergic patterns may be observed for some rats and not for others depending on the CR they develop. In addition, the model can account for other behavioural and pharmacological results obtained using the same, or similar, autoshaping procedures. Finally, the model makes it possible to draw a set of experimental predictions that may be verified in a modified experimental protocol. We suggest that further investigation of factored representations in computational neuroscience studies may be useful. PMID:24550719

Effects of Extrinsic Mortality on the Evolution of Aging: A Stochastic Modeling Approach

PubMed Central

Shokhirev, Maxim Nikolaievich; Johnson, Adiv Adam

2014-01-01

The evolutionary theories of aging are useful for gaining insights into the complex mechanisms underlying senescence. Classical theories argue that high levels of extrinsic mortality should select for the evolution of shorter lifespans and earlier peak fertility. Non-classical theories, in contrast, posit that an increase in extrinsic mortality could select for the evolution of longer lifespans. Although numerous studies support the classical paradigm, recent data challenge classical predictions, finding that high extrinsic mortality can select for the evolution of longer lifespans. To further elucidate the role of extrinsic mortality in the evolution of aging, we implemented a stochastic, agent-based, computational model. We used a simulated annealing optimization approach to predict which model parameters predispose populations to evolve longer or shorter lifespans in response to increased levels of predation. We report that longer lifespans evolved in the presence of rising predation if the cost of mating is relatively high and if energy is available in excess. Conversely, we found that dramatically shorter lifespans evolved when mating costs were relatively low and food was relatively scarce. We also analyzed the effects of increased predation on various parameters related to density dependence and energy allocation. Longer and shorter lifespans were accompanied by increased and decreased investments of energy into somatic maintenance, respectively. Similarly, earlier and later maturation ages were accompanied by increased and decreased energetic investments into early fecundity, respectively. Higher predation significantly decreased the total population size, enlarged the shared resource pool, and redistributed energy reserves for mature individuals. These results both corroborate and refine classical predictions, demonstrating a population-level trade-off between longevity and fecundity and identifying conditions that produce both classical and non-classical lifespan effects. PMID:24466165

Classical topological paramagnetism

NASA Astrophysics Data System (ADS)

Bondesan, R.; Ringel, Z.

2017-05-01

Topological phases of matter are one of the hallmarks of quantum condensed matter physics. One of their striking features is a bulk-boundary correspondence wherein the topological nature of the bulk manifests itself on boundaries via exotic massless phases. In classical wave phenomena, analogous effects may arise; however, these cannot be viewed as equilibrium phases of matter. Here, we identify a set of rules under which robust equilibrium classical topological phenomena exist. We write simple and analytically tractable classical lattice models of spins and rotors in two and three dimensions which, at suitable parameter ranges, are paramagnetic in the bulk but nonetheless exhibit some unusual long-range or critical order on their boundaries. We point out the role of simplicial cohomology as a means of classifying, writing, and analyzing such models. This opens an experimental route for studying strongly interacting topological phases of spins.

The ambiguity of simplicity in quantum and classical simulation

NASA Astrophysics Data System (ADS)

Aghamohammadi, Cina; Mahoney, John R.; Crutchfield, James P.

2017-04-01

A system's perceived simplicity depends on whether it is represented classically or quantally. This is not so surprising, as classical and quantum physics are descriptive frameworks built on different assumptions that capture, emphasize, and express different properties and mechanisms. What is surprising is that, as we demonstrate, simplicity is ambiguous: the relative simplicity between two systems can change sign when moving between classical and quantum descriptions. Here, we associate simplicity with small model-memory. We see that the notions of absolute physical simplicity at best form a partial, not a total, order. This suggests that appeals to principles of physical simplicity, via Ockham's Razor or to the ;elegance; of competing theories, may be fundamentally subjective. Recent rapid progress in quantum computation and quantum simulation suggest that the ambiguity of simplicity will strongly impact statistical inference and, in particular, model selection.

Soliton Gases and Generalized Hydrodynamics

NASA Astrophysics Data System (ADS)

Doyon, Benjamin; Yoshimura, Takato; Caux, Jean-Sébastien

2018-01-01

We show that the equations of generalized hydrodynamics (GHD), a hydrodynamic theory for integrable quantum systems at the Euler scale, emerge in full generality in a family of classical gases, which generalize the gas of hard rods. In this family, the particles, upon colliding, jump forward or backward by a distance that depends on their velocities, reminiscent of classical soliton scattering. This provides a "molecular dynamics" for GHD: a numerical solver which is efficient, flexible, and which applies to the presence of external force fields. GHD also describes the hydrodynamics of classical soliton gases. We identify the GHD of any quantum model with that of the gas of its solitonlike wave packets, thus providing a remarkable quantum-classical equivalence. The theory is directly applicable, for instance, to integrable quantum chains and to the Lieb-Liniger model realized in cold-atom experiments.

Critical properties of the classical XY and classical Heisenberg models: A renormalization group study

NASA Astrophysics Data System (ADS)

de Sousa, J. Ricardo; de Albuquerque, Douglas F.

1997-02-01

By using two approaches of renormalization group (RG), mean field RG (MFRG) and effective field RG (EFRG), we study the critical properties of the simple cubic lattice classical XY and classical Heisenberg models. The methods are illustrated by employing its simplest approximation version in which small clusters with one ( N‧ = 1) and two ( N = 2) spins are used. The thermal and magnetic critical exponents, Yt and Yh, and the critical parameter Kc are numerically obtained and are compared with more accurate methods (Monte Carlo, series expansion and ε-expansion). The results presented in this work are in excellent agreement with these sophisticated methods. We have also shown that the exponent Yh does not depend on the symmetry n of the Hamiltonian, hence the criteria of universality for this exponent is only a function of the dimension d.

Multiscale Modeling of Fracture in an SiO2 Nanorod

NASA Astrophysics Data System (ADS)

Mallik, Aditi

2005-11-01

The fracture of a 108 particle SiO2 nanorod under uniaxial strain is described using an NDDO quantum mechanics. The stress -- strain curve to failure is calculated as a function of strain rate to show a domain that is independent of strain rate. A pair potential for use in classical MD is constructed such that the elastic portion of the quantum curve is reproduced. However, it is shown that the classical analysis does not describe accurately the large strain behavior and failure. Finally, a composite rod is constructed with a small subsystem described by quantum mechanics and the remainder described by classical MD ^1. The stress -- strain curves for the classical, quantum, and composite rods are compared and contrasted. 1. ``Multiscale Modeling of Materials -- Concepts and Illustration'', A. Mallik, K. Runge, J. Dufty, and H-P Cheng, cond-mat 0507558.

The polarization signature from the circumstellar disks of classical Be stars

NASA Astrophysics Data System (ADS)

Halonen, R. J.; Jones, C. E.

2012-05-01

The scattering of light in the nonspherical circumstellar envelopes of classical Be stars produces distinct polarimetric properties that can be used to investigate the physical nature of the scattering environment. Both the continuum and emission line polarization are potentially important diagnostic tools in the modeling of these systems. We combine the use of a new multiple scattering code with an established non-LTE radiative transfer code to study the characteristic wavelength-dependence of the intrinsic polarization of classical Be stars. We construct models using realistic chemical composition and self-consistent calculations of the thermal structure of the disk, and then determine the fraction of emergent polarized light. In particular, the aim of this theoretical research project is to investigate the effect of gas density and metallicity on the observed polarization properties of classical Be stars.

Investigating β-adrenergic-induced cardiac hypertrophy through computational approach: classical and non-classical pathways.

PubMed

Khalilimeybodi, Ali; Daneshmehr, Alireza; Sharif-Kashani, Babak

2018-07-01

The chronic stimulation of β-adrenergic receptors plays a crucial role in cardiac hypertrophy and its progression to heart failure. In β-adrenergic signaling, in addition to the well-established classical pathway, Gs/AC/cAMP/PKA, activation of non-classical pathways such as Gi/PI3K/Akt/GSK3β and Gi/Ras/Raf/MEK/ERK contribute in cardiac hypertrophy. The signaling network of β-adrenergic-induced hypertrophy is very complex and not fully understood. So, we use a computational approach to investigate the dynamic response and contribution of β-adrenergic mediators in cardiac hypertrophy. The proposed computational model provides insights into the effects of β-adrenergic classical and non-classical pathways on the activity of hypertrophic transcription factors CREB and GATA4. The results illustrate that the model captures the dynamics of the main signaling mediators and reproduces the experimental observations well. The results also show that despite the low portion of β2 receptors out of total cardiac β-adrenergic receptors, their contribution in the activation of hypertrophic mediators and regulation of β-adrenergic-induced hypertrophy is noticeable and variations in β1/β2 receptors ratio greatly affect the ISO-induced hypertrophic response. The model results illustrate that GSK3β deactivation after β-adrenergic receptor stimulation has a major influence on CREB and GATA4 activation and consequent cardiac hypertrophy. Also, it is found through sensitivity analysis that PKB (Akt) activation has both pro-hypertrophic and anti-hypertrophic effects in β-adrenergic signaling.

Classical molecular dynamics simulation of electronically non-adiabatic processes.

PubMed

Miller, William H; Cotton, Stephen J

2016-12-22

Both classical and quantum mechanics (as well as hybrids thereof, i.e., semiclassical approaches) find widespread use in simulating dynamical processes in molecular systems. For large chemical systems, however, which involve potential energy surfaces (PES) of general/arbitrary form, it is usually the case that only classical molecular dynamics (MD) approaches are feasible, and their use is thus ubiquitous nowadays, at least for chemical processes involving dynamics on a single PES (i.e., within a single Born-Oppenheimer electronic state). This paper reviews recent developments in an approach which extends standard classical MD methods to the treatment of electronically non-adiabatic processes, i.e., those that involve transitions between different electronic states. The approach treats nuclear and electronic degrees of freedom (DOF) equivalently (i.e., by classical mechanics, thereby retaining the simplicity of standard MD), and provides "quantization" of the electronic states through a symmetrical quasi-classical (SQC) windowing model. The approach is seen to be capable of treating extreme regimes of strong and weak coupling between the electronic states, as well as accurately describing coherence effects in the electronic DOF (including the de-coherence of such effects caused by coupling to the nuclear DOF). A survey of recent applications is presented to illustrate the performance of the approach. Also described is a newly developed variation on the original SQC model (found universally superior to the original) and a general extension of the SQC model to obtain the full electronic density matrix (at no additional cost/complexity).

Exact sampling hardness of Ising spin models

NASA Astrophysics Data System (ADS)

Fefferman, B.; Foss-Feig, M.; Gorshkov, A. V.

2017-09-01

We study the complexity of classically sampling from the output distribution of an Ising spin model, which can be implemented naturally in a variety of atomic, molecular, and optical systems. In particular, we construct a specific example of an Ising Hamiltonian that, after time evolution starting from a trivial initial state, produces a particular output configuration with probability very nearly proportional to the square of the permanent of a matrix with arbitrary integer entries. In a similar spirit to boson sampling, the ability to sample classically from the probability distribution induced by time evolution under this Hamiltonian would imply unlikely complexity theoretic consequences, suggesting that the dynamics of such a spin model cannot be efficiently simulated with a classical computer. Physical Ising spin systems capable of achieving problem-size instances (i.e., qubit numbers) large enough so that classical sampling of the output distribution is classically difficult in practice may be achievable in the near future. Unlike boson sampling, our current results only imply hardness of exact classical sampling, leaving open the important question of whether a much stronger approximate-sampling hardness result holds in this context. The latter is most likely necessary to enable a convincing experimental demonstration of quantum supremacy. As referenced in a recent paper [A. Bouland, L. Mancinska, and X. Zhang, in Proceedings of the 31st Conference on Computational Complexity (CCC 2016), Leibniz International Proceedings in Informatics (Schloss Dagstuhl-Leibniz-Zentrum für Informatik, Dagstuhl, 2016)], our result completes the sampling hardness classification of two-qubit commuting Hamiltonians.

Symmetrical Windowing for Quantum States in Quasi-Classical Trajectory Simulations

NASA Astrophysics Data System (ADS)

Cotton, Stephen Joshua

An approach has been developed for extracting approximate quantum state-to-state information from classical trajectory simulations which "quantizes" symmetrically both the initial and final classical actions associated with the degrees of freedom of interest using quantum number bins (or "window functions") which are significantly narrower than unit-width. This approach thus imposes a more stringent quantization condition on classical trajectory simulations than has been traditionally employed, while doing so in a manner that is time-symmetric and microscopically reversible. To demonstrate this "symmetric quasi-classical" (SQC) approach for a simple real system, collinear H + H2 reactive scattering calculations were performed [S.J. Cotton and W.H. Miller, J. Phys. Chem. A 117, 7190 (2013)] with SQC-quantization applied to the H 2 vibrational degree of freedom (DOF). It was seen that the use of window functions of approximately 1/2-unit width led to calculated reaction probabilities in very good agreement with quantum mechanical results over the threshold energy region, representing a significant improvement over what is obtained using the traditional quasi-classical procedure. The SQC approach was then applied [S.J. Cotton and W.H. Miller, J. Chem. Phys. 139, 234112 (2013)] to the much more interesting and challenging problem of incorporating non-adiabatic effects into what would otherwise be standard classical trajectory simulations. To do this, the classical Meyer-Miller (MM) Hamiltonian was used to model the electronic DOFs, with SQC-quantization applied to the classical "electronic" actions of the MM model---representing the occupations of the electronic states---in order to extract the electronic state population dynamics. It was demonstrated that if one ties the zero-point energy (ZPE) of the electronic DOFs to the SQC windowing function's width parameter this very simple SQC/MM approach is capable of quantitatively reproducing quantum mechanical results for a range of standard benchmark models of electronically non-adiabatic processes, including applications where "quantum" coherence effects are significant. Notably, among these benchmarks was the well-studied "spin-boson" model of condensed phase non-adiabatic dynamics, in both its symmetric and asymmetric forms---the latter of which many classical approaches fail to treat successfully. The SQC/MM approach to the treatment of non-adiabatic dynamics was next applied [S.J. Cotton, K. Igumenshchev, and W.H. Miller, J. Chem. Phys., 141, 084104 (2014)] to several recently proposed models of condensed phase electron transfer (ET) processes. For these problems, a flux-side correlation function framework modified for consistency with the SQC approach was developed for the calculation of thermal ET rate constants, and excellent accuracy was seen over wide ranges of non-adiabatic coupling strength and energetic bias/exothermicity. Significantly, the "inverted regime" in thermal rate constants (with increasing bias) known from Marcus Theory was reproduced quantitatively for these models---representing the successful treatment of another regime that classical approaches generally have difficulty in correctly describing. Relatedly, a model of photoinduced proton coupled electron transfer (PCET) was also addressed, and it was shown that the SQC/MM approach could reasonably model the explicit population dynamics of the photoexcited electron donor and acceptor states over the four parameter regimes considered. The potential utility of the SQC/MM technique lies in its stunning simplicity and the ease by which it may readily be incorporated into "ordinary" molecular dynamics (MD) simulations. In short, a typical MD simulation may be augmented to take non-adiabatic effects into account simply by introducing an auxiliary pair of classical "electronic" action-angle variables for each energetically viable Born-Oppenheimer surface, and time-evolving these auxiliary variables via Hamilton's equations (using the MM electronic Hamiltonian) in the same manner that the other classical variables---i.e., the coordinates of all the nuclei---are evolved forward in time. In a complex molecular system involving many hundreds or thousands of nuclear DOFs, the propagation of these extra "electronic" variables represents a modest increase in computational effort, and yet, the examples presented herein suggest that in many instances the SQC/MM approach will describe the true non-adiabatic quantum dynamics to a reasonable and useful degree of quantitative accuracy.

Model-Selection Theory: The Need for a More Nuanced Picture of Use-Novelty and Double-Counting

PubMed Central

Steele, Katie; Werndl, Charlotte

2018-01-01

Abstract This article argues that common intuitions regarding (a) the specialness of ‘use-novel’ data for confirmation and (b) that this specialness implies the ‘no-double-counting rule’, which says that data used in ‘constructing’ (calibrating) a model cannot also play a role in confirming the model’s predictions, are too crude. The intuitions in question are pertinent in all the sciences, but we appeal to a climate science case study to illustrate what is at stake. Our strategy is to analyse the intuitive claims in light of prominent accounts of confirmation of model predictions. We show that on the Bayesian account of confirmation, and also on the standard classical hypothesis-testing account, claims (a) and (b) are not generally true; but for some select cases, it is possible to distinguish data used for calibration from use-novel data, where only the latter confirm. The more specialized classical model-selection methods, on the other hand, uphold a nuanced version of claim (a), but this comes apart from (b), which must be rejected in favour of a more refined account of the relationship between calibration and confirmation. Thus, depending on the framework of confirmation, either the scope or the simplicity of the intuitive position must be revised. 1 Introduction2 A Climate Case Study3 The Bayesian Method vis-à-vis Intuitions4 Classical Tests vis-à-vis Intuitions5 Classical Model-Selection Methods vis-à-vis Intuitions  5.1 Introducing classical model-selection methods  5.2 Two cases6 Re-examining Our Case Study7 Conclusion PMID:29780170

Thermal radiation transfer calculations in combustion fields using the SLW model coupled with a modified reference approach

NASA Astrophysics Data System (ADS)

Darbandi, Masoud; Abrar, Bagher

2018-01-01

The spectral-line weighted-sum-of-gray-gases (SLW) model is considered as a modern global model, which can be used in predicting the thermal radiation heat transfer within the combustion fields. The past SLW model users have mostly employed the reference approach to calculate the local values of gray gases' absorption coefficient. This classical reference approach assumes that the absorption spectra of gases at different thermodynamic conditions are scalable with the absorption spectrum of gas at a reference thermodynamic state in the domain. However, this assumption cannot be reasonable in combustion fields, where the gas temperature is very different from the reference temperature. Consequently, the results of SLW model incorporated with the classical reference approach, say the classical SLW method, are highly sensitive to the reference temperature magnitude in non-isothermal combustion fields. To lessen this sensitivity, the current work combines the SLW model with a modified reference approach, which is a particular one among the eight possible reference approach forms reported recently by Solovjov, et al. [DOI: 10.1016/j.jqsrt.2017.01.034, 2017]. The combination is called "modified SLW method". This work shows that the modified reference approach can provide more accurate total emissivity calculation than the classical reference approach if it is coupled with the SLW method. This would be particularly helpful for more accurate calculation of radiation transfer in highly non-isothermal combustion fields. To approve this, we use both the classical and modified SLW methods and calculate the radiation transfer in such fields. It is shown that the modified SLW method can almost eliminate the sensitivity of achieved results to the chosen reference temperature in treating highly non-isothermal combustion fields.

Classical plasma dynamics of Mie-oscillations in atomic clusters

NASA Astrophysics Data System (ADS)

Kull, H.-J.; El-Khawaldeh, A.

2018-04-01

Mie plasmons are of basic importance for the absorption of laser light by atomic clusters. In this work we first review the classical Rayleigh-theory of a dielectric sphere in an external electric field and Thomson’s plum-pudding model applied to atomic clusters. Both approaches allow for elementary discussions of Mie oscillations, however, they also indicate deficiencies in describing the damping mechanisms by electrons crossing the cluster surface. Nonlinear oscillator models have been widely studied to gain an understanding of damping and absorption by outer ionization of the cluster. In the present work, we attempt to address the issue of plasmon relaxation in atomic clusters in more detail based on classical particle simulations. In particular, we wish to study the role of thermal motion on plasmon relaxation, thereby extending nonlinear models of collective single-electron motion. Our simulations are particularly adopted to the regime of classical kinetics in weakly coupled plasmas and to cluster sizes extending the Debye-screening length. It will be illustrated how surface scattering leads to the relaxation of Mie oscillations in the presence of thermal motion and of electron spill-out at the cluster surface. This work is intended to give, from a classical perspective, further insight into recent work on plasmon relaxation in quantum plasmas [1].

ASTEROSEISMIC ANALYSIS OF THE PRE-MAIN-SEQUENCE STARS IN NGC 2264

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

Guenther, D. B.; Casey, M. P.; Kallinger, T.

2009-10-20

NGC 2264 is a young open cluster lying above the Galactic plane in which six variable stars have previously been identified as possible pre-main-sequence (PMS) pulsators. Their oscillation spectra are relatively sparse with each star having from 2 to 12 unambiguous frequency identifications based on Microvariability and Oscillations of Stars satellite and multi-site ground-based photometry. We describe our efforts to find classical PMS stellar models (i.e., models evolved from the Hayashi track) whose oscillation spectra match the observed frequencies. We find model eigenspectra that match the observed frequencies and are consistent with the stars' locations in the HR diagram formore » the three faintest of the six stars. Not all the frequencies found in spectra of the three brightest stars can be matched to classical PMS model spectra possibly because of effects not included in our PMS models such as chemical and angular momentum stratification in the outer layers of the star. All the oscillation spectra contain both radial and nonradial p-modes. We argue that the PMS pulsating stars divide into two groups depending on whether or not they have undergone complete mixing (i.e., have gone through a Hayashi phase). Lower mass stars that do evolve through a Hayashi phase have oscillation spectra predicted by classical PMS models, whereas more massive stars that do not, retain mass infall effects in their surface layers and are not well modeled by classical PMS models.« less

Urns and Chameleons: two metaphors for two different types of measurements

NASA Astrophysics Data System (ADS)

Accardi, Luigi

2013-09-01

The awareness of the physical possibility of models of space, alternative with respect to the Euclidean one, begun to emerge towards the end of the 19-th century. At the end of the 20-th century a similar awareness emerged concerning the physical possibility of models of the laws of chance alternative with respect to the classical probabilistic models (Kolmogorov model). In geometry the mathematical construction of several non-Euclidean models of space preceded of about one century their applications in physics, which came with the theory of relativity. In physics the opposite situation took place. In fact, while the first example of non Kolmogorov probabilistic models emerged in quantum physics approximately one century ago, at the beginning of 1900, the awareness of the fact that this new mathematical formalism reflected a new mathematical model of the laws of chance had to wait until the early 1980's. In this long time interval the classical and the new probabilistic models were both used in the description and the interpretation of quantum phenomena and negatively interfered with each other because of the absence (for many decades) of a mathematical theory that clearly delimited the respective domains of application. The result of this interference was the emergence of the so-called the "paradoxes of quantum theory". For several decades there have been many different attempts to solve these paradoxes giving rise to what K. Popper baptized "the great quantum muddle": a debate which has been at the core of the philosophy of science for more than 50 years. However these attempts have led to contradictions between the two fundamental theories of the contemporary physical: the quantum theory and the theory of the relativity. Quantum probability identifies the reason of the emergence of non Kolmogorov models, and therefore of the so-called the paradoxes of quantum theory, in the difference between the notion of passive measurements like "reading pre-existent properties" (urn metaphor) and measurements consisting in reading "a response to an interaction" (chameleon metaphor). The non-trivial point is that one can prove that, while the urn scheme cannot lead to empirical data outside of classic probability, response based measurements can give rise to non classical statistics. The talk will include entirely classical examples of non classical statistics and potential applications to economic, sociological or biomedical phenomena.

Phantom of the Hartle–Hawking instanton: Connecting inflation with dark energy

DOE PAGES

Chen, Pisin; Qiu, Taotao; Yeom, Dong -han

2016-02-20

If the Hartle–Hawking wave function is the correct boundary condition of our universe, the history of our universe will be well approximated by an instanton. Although this instanton should be classicalized at infinity, as long as we are observing a process of each history, we may detect a non-classicalized part of field combinations. When we apply it to a dark energy model, this non-classicalized part of fields can be well embedded to a quintessence and a phantom model, i.e., a quintom model. Because of the property of complexified instantons, the phantomness will be naturally free from a big rip singularity.more » This phantomness does not cause perturbative instabilities, as it is an effect emergent from the entire wave function. Lastly, our work may thus provide a theoretical basis for the quintom models, whose equation of state can cross the cosmological constant boundary phenomenologically.« less

Evaporation in Capillary Porous Media at the Perfect Piston-Like Invasion Limit: Evidence of Nonlocal Equilibrium Effects

NASA Astrophysics Data System (ADS)

Attari Moghaddam, Alireza; Prat, Marc; Tsotsas, Evangelos; Kharaghani, Abdolreza

2017-12-01

The classical continuum modeling of evaporation in capillary porous media is revisited from pore network simulations of the evaporation process. The computed moisture diffusivity is characterized by a minimum corresponding to the transition between liquid and vapor transport mechanisms confirming previous interpretations. Also the study suggests an explanation for the scattering generally observed in the moisture diffusivity obtained from experimental data. The pore network simulations indicate a noticeable nonlocal equilibrium effect leading to a new interpretation of the vapor pressure-saturation relationship classically introduced to obtain the one-equation continuum model of evaporation. The latter should not be understood as a desorption isotherm as classically considered but rather as a signature of a nonlocal equilibrium effect. The main outcome of this study is therefore that nonlocal equilibrium two-equation model must be considered for improving the continuum modeling of evaporation.

Phantom of the Hartle-Hawking instanton: connecting inflation with dark energy

NASA Astrophysics Data System (ADS)

Chen, Pisin; Qiu, Taotao; Yeom, Dong-han

2016-02-01

If the Hartle-Hawking wave function is the correct boundary condition of our universe, the history of our universe will be well approximated by an instanton. Although this instanton should be classicalized at infinity, as long as we are observing a process of each history, we may detect a non-classicalized part of field combinations. When we apply it to a dark energy model, this non-classicalized part of fields can be well embedded to a quintessence and a phantom model, i.e., a quintom model. Because of the property of complexified instantons, the phantomness will be naturally free from a big rip singularity. This phantomness does not cause perturbative instabilities, as it is an effect emergent from the entire wave function. Our work may thus provide a theoretical basis for the quintom models, whose equation of state can cross the cosmological constant boundary phenomenologically.

A model for explaining fusion suppression using classical trajectory method

NASA Astrophysics Data System (ADS)

Phookan, C. K.; Kalita, K.

2015-01-01

We adopt a semi-classical approach for explanation of projectile breakup and above barrier fusion suppression for the reactions 6Li+152Sm and 6Li+144Sm. The cut-off impact parameter for fusion is determined by employing quantum mechanical ideas. Within this cut-off impact parameter for fusion, the fraction of projectiles undergoing breakup is determined using the method of classical trajectory in two-dimensions. For obtaining the initial conditions of the equations of motion, a simplified model of the 6Li nucleus has been proposed. We introduce a simple formula for explanation of fusion suppression. We find excellent agreement between the experimental and calculated fusion cross section. A slight modification of the above formula for fusion suppression is also proposed for a three-dimensional model.

Yellow fever: ecology, epidemiology, and role in the collapse of the Classic lowland Maya civilization.

PubMed

Wilkinson, R L

1995-07-01

Mystery has long surrounded the collapse of the Classic lowland Mayan civilization of the Peten region in Guatemala. Recent population reconstructions derived from archaeological evidence from the central lowlands show population declines from urban levels of between 2.5 and 3.5 million to around 536,000 in the two hundred year interval between 800 A.D. and 1000 A.D., the period known as the Classic Maya Collapse. A steady, but lesser rate of population decline continued until the time of European contact. When knowledge of the ecology and epidemiology of yellow fever and its known mosquito vectors are compared with what is known of the ecological conditions of lowland Guatemala as modified by the Classic Maya, provocative similarities are observed. When infection and mortality patterns of more recent urban yellow fever epidemics are used as models for a possible series of Classic Maya epidemics, a correlation is noted between the modeled rate of population decline for a series of epidemics, and population decline figures reconstructed from archaeological evidence.

Free Fermions and the Classical Compact Groups

NASA Astrophysics Data System (ADS)

Cunden, Fabio Deelan; Mezzadri, Francesco; O'Connell, Neil

2018-06-01

There is a close connection between the ground state of non-interacting fermions in a box with classical (absorbing, reflecting, and periodic) boundary conditions and the eigenvalue statistics of the classical compact groups. The associated determinantal point processes can be extended in two natural directions: (i) we consider the full family of admissible quantum boundary conditions (i.e., self-adjoint extensions) for the Laplacian on a bounded interval, and the corresponding projection correlation kernels; (ii) we construct the grand canonical extensions at finite temperature of the projection kernels, interpolating from Poisson to random matrix eigenvalue statistics. The scaling limits in the bulk and at the edges are studied in a unified framework, and the question of universality is addressed. Whether the finite temperature determinantal processes correspond to the eigenvalue statistics of some matrix models is, a priori, not obvious. We complete the picture by constructing a finite temperature extension of the Haar measure on the classical compact groups. The eigenvalue statistics of the resulting grand canonical matrix models (of random size) corresponds exactly to the grand canonical measure of free fermions with classical boundary conditions.

Any Ontological Model of the Single Qubit Stabilizer Formalism must be Contextual

NASA Astrophysics Data System (ADS)

Lillystone, Piers; Wallman, Joel J.

Quantum computers allow us to easily solve some problems classical computers find hard. Non-classical improvements in computational power should be due to some non-classical property of quantum theory. Contextuality, a more general notion of non-locality, is a necessary, but not sufficient, resource for quantum speed-up. Proofs of contextuality can be constructed for the classically simulable stabilizer formalism. Previous proofs of stabilizer contextuality are known for 2 or more qubits, for example the Mermin-Peres magic square. In the work presented we extend these results and prove that any ontological model of the single qubit stabilizer theory must be contextual, as defined by R. Spekkens, and give a relation between our result and the Mermin-Peres square. By demonstrating that contextuality is present in the qubit stabilizer formalism we provide further insight into the contextuality present in quantum theory. Understanding the contextuality of classical sub-theories will allow us to better identify the physical properties of quantum theory required for computational speed up. This research was supported by CIFAR, the Government of Ontario, and the Government of Canada through NSERC and Industry Canada.

A Unified Mathematical Definition of Classical Information Retrieval.

ERIC Educational Resources Information Center

Dominich, Sandor

2000-01-01

Presents a unified mathematical definition for the classical models of information retrieval and identifies a mathematical structure behind relevance feedback. Highlights include vector information retrieval; probabilistic information retrieval; and similarity information retrieval. (Contains 118 references.) (Author/LRW)

Transition of a small-bipolaron gas to a Fröhlich polaron in a deformable lattice

NASA Astrophysics Data System (ADS)

Hettiarachchi, Gayan Prasad; Muhid, Mohd Nazlan Mohd; Hamdan, Halimaton

2018-04-01

The electronic properties of guest Cs atoms in a deformable lattice are investigated at various densities n . Low values of n show optical absorptions of small bipolarons. At intermediate n values, new bands appear in the midinfrared (MIR) and high-frequency regions, which coexist with the small bipolaron bands. With a further increase in n , the small bipolaron bands become less discernible and subsequently disappear, resulting in the appearance of a Drude component superimposed on a MIR sideband suggesting a phase transition to a polaronic metal. In this itinerant phase, an approximately twofold mass enhancement is observed. This continuous transition of a gas of small bipolarons to a polaronic metal characterized by a Fröhlich polaron reveals an important part of the complex phase diagram of the metal-insulator transition in a deformable lattice.

Terahertz conductivity of the highly mismatched amorphous alloy, GaNBi

NASA Astrophysics Data System (ADS)

Vaisakh, C. P.; Foxon, C. T.; Novikov, S. V.; Kini, R. N.

2017-12-01

We report terahertz optical conductivity measurements of the highly mismatched alloy, GaNBi. We find that in these amorphous GaNBi epilayers grown using plasma assisted molecular beam epitaxy, the optical conductivity is enhanced in the samples grown at higher gallium beam equivalent pressure (BEP). The optical conductivity spectra in these pseudo-amorphous epilayers follow a Drude-Smith behaviour due to charge confinement effects. The direct current conductivity in the epilayers grown at the highest Ga BEP (3.1 × 10-7 Torr) show an increase of three orders of magnitude compared to the one grown at the lowest Ga BEP (2.0 × 10-7 Torr). Our measurements suggests a percolative transition from an insulating nature in the GaNBi epilayers grown at low Ga BEP to a highly conducting phase in the epilayers grown at high Ga BEP.

Thermoelectric transport in two-dimensional giant Rashba systems

NASA Astrophysics Data System (ADS)

Xiao, Cong; Li, Dingping; Ma, Zhongshui; Niu, Qian

Thermoelectric transport in strongly spin-orbit coupled two-dimensional Rashba systems is studied using the analytical solution of the linearized Boltzmann equation. To highlight the effects of inter-band scattering, we assume point-like potential impurities, and obtain the band-and energy-dependent transport relaxation times. Unconventional transport behaviors arise when the Fermi level lies near or below the band crossing point (BCP), such as the non-Drude electrical conducivity below the BCP, the failure of the standard Mott relation linking the Peltier coefficient to the electrical conductivity near the BCP, the enhancement of diffusion thermopower and figure of merit below the BCP, the zero-field Hall coefficient which is not inversely proportional to and not a monotonic function of the carrier density, the enhanced Nernst coefficient below the BCP, and the enhanced current-induced spin-polarization efficiency.

Quantum corrections to conductivity in graphene with vacancies

NASA Astrophysics Data System (ADS)

Araujo, E. N. D.; Brant, J. C.; Archanjo, B. S.; Medeiros-Ribeiro, G.; Alves, E. S.

2018-06-01

In this work, different regions of a graphene device were exposed to a 30 keV helium ion beam creating a series of alternating strips of vacancy-type defects and pristine graphene. From magnetoconductance measurements as function of temperature, density of carriers and density of strips we show that the electron-electron interaction is important to explain the logarithmic quantum corrections to the Drude conductivity in graphene with vacancies. It is known that vacancies in graphene behave as local magnetic moments that interact with the conduction electrons and leads to a logarithmic correction to the conductance through the Kondo effect. However, our work shows that it is necessary to account for the non-homogeneity of the sample to avoid misinterpretations about the Kondo physics due the difficulties in separating the electron-electron interaction from the Kondo effect.

Bethe-Boltzmann hydrodynamics and spin transport in the XXZ chain

NASA Astrophysics Data System (ADS)

Bulchandani, Vir B.; Vasseur, Romain; Karrasch, Christoph; Moore, Joel E.

2018-01-01

Quantum integrable systems, such as the interacting Bose gas in one dimension and the XXZ quantum spin chain, have an extensive number of local conserved quantities that endow them with exotic thermalization and transport properties. We discuss recently introduced hydrodynamic approaches for such integrable systems from the viewpoint of kinetic theory and extend the previous works by proposing a numerical scheme to solve the hydrodynamic equations for finite times and arbitrary locally equilibrated initial conditions. We then discuss how such methods can be applied to describe nonequilibrium steady states involving ballistic heat and spin currents. In particular, we show that the spin Drude weight in the XXZ chain, previously accessible only by rigorous techniques of limited scope or controversial thermodynamic Bethe ansatz arguments, may be evaluated from hydrodynamics in very good agreement with density-matrix renormalization group calculations.

Insights on activation enthalpy for non-Schmid slip in body-centered cubic metals

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

Hale, Lucas M.; Lim, Hojun; Zimmerman, Jonathan A.

2014-12-18

We use insights gained from atomistic simulation to develop an activation enthalpy model for dislocation slip in body-centered cubic iron. Furthermore, using a classical potential that predicts dislocation core stabilities consistent with ab initio predictions, we quantify the non-Schmid stress-dependent effects of slip. The kink-pair activation enthalpy is evaluated and a model is identified as a function of the general stress state. Thus, our model enlarges the applicability of the classic Kocks activation enthalpy model to materials with non-Schmid behavior.

Representation of Reserves Through a Brownian Motion Model

NASA Astrophysics Data System (ADS)

Andrade, M.; Ferreira, M. A. M.; Filipe, J. A.

2012-11-01

The Brownian Motion is commonly used as an approximation for some Random Walks and also for the Classic Risk Process. As the Random Walks and the Classic Risk Process are used frequently as stochastic models to represent reserves, it is natural to consider the Brownian Motion with the same purpose. In this study a model, based on the Brownian Motion, is presented to represent reserves. The Brownian Motion is used in this study to estimate the ruin probability of a fund. This kind of models is considered often in the study of pensions funds.

A comparative study of different methods for calculating electronic transition rates

NASA Astrophysics Data System (ADS)

Kananenka, Alexei A.; Sun, Xiang; Schubert, Alexander; Dunietz, Barry D.; Geva, Eitan

2018-03-01

We present a comprehensive comparison of the following mixed quantum-classical methods for calculating electronic transition rates: (1) nonequilibrium Fermi's golden rule, (2) mixed quantum-classical Liouville method, (3) mean-field (Ehrenfest) mixed quantum-classical method, and (4) fewest switches surface-hopping method (in diabatic and adiabatic representations). The comparison is performed on the Garg-Onuchic-Ambegaokar benchmark charge-transfer model, over a broad range of temperatures and electronic coupling strengths, with different nonequilibrium initial states, in the normal and inverted regimes. Under weak to moderate electronic coupling, the nonequilibrium Fermi's golden rule rates are found to be in good agreement with the rates obtained via the mixed quantum-classical Liouville method that coincides with the fully quantum-mechanically exact results for the model system under study. Our results suggest that the nonequilibrium Fermi's golden rule can serve as an inexpensive yet accurate alternative to Ehrenfest and the fewest switches surface-hopping methods.

General integrable n-level, many-mode Janes-Cummings-Dicke models and classical r-matrices with spectral parameters

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

Skrypnyk, T., E-mail: taras.skrypnyk@unimib.it, E-mail: tskrypnyk@imath.kiev.ua

Using the technique of classical r-matrices and quantum Lax operators, we construct the most general form of the quantum integrable “n-level, many-mode” spin-boson Jaynes-Cummings-Dicke-type hamiltonians describing an interaction of a molecule of N n-level atoms with many modes of electromagnetic field and containing, in general, additional non-linear interaction terms. We explicitly obtain the corresponding quantum Lax operators and spin-boson analogs of the generalized Gaudin hamiltonians and prove their quantum commutativity. We investigate symmetries of the obtained models that are associated with the geometric symmetries of the classical r-matrices and construct the corresponding algebra of quantum integrals. We consider in detailmore » three classes of non-skew-symmetric classical r-matrices with spectral parameters and explicitly obtain the corresponding quantum Lax operators and Jaynes-Cummings-Dicke-type hamiltonians depending on the considered r-matrix.« less

Efficient energy transfer in light-harvesting systems: Quantum-classical comparison, flux network, and robustness analysis

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

Wu Jianlan; Department of Chemistry, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, Massachusetts 02139; Liu Fan

2012-11-07

Following the calculation of optimal energy transfer in thermal environment in our first paper [J. L. Wu, F. Liu, Y. Shen, J. S. Cao, and R. J. Silbey, New J. Phys. 12, 105012 (2010)], full quantum dynamics and leading-order 'classical' hopping kinetics are compared in the seven-site Fenna-Matthews-Olson (FMO) protein complex. The difference between these two dynamic descriptions is due to higher-order quantum corrections. Two thermal bath models, classical white noise (the Haken-Strobl-Reineker (HSR) model) and quantum Debye model, are considered. In the seven-site FMO model, we observe that higher-order corrections lead to negligible changes in the trapping time ormore » in energy transfer efficiency around the optimal and physiological conditions (2% in the HSR model and 0.1% in the quantum Debye model for the initial site at BChl 1). However, using the concept of integrated flux, we can identify significant differences in branching probabilities of the energy transfer network between hopping kinetics and quantum dynamics (26% in the HSR model and 32% in the quantum Debye model for the initial site at BChl 1). This observation indicates that the quantum coherence can significantly change the distribution of energy transfer pathways in the flux network with the efficiency nearly the same. The quantum-classical comparison of the average trapping time with the removal of the bottleneck site, BChl 4, demonstrates the robustness of the efficient energy transfer by the mechanism of multi-site quantum coherence. To reconcile with the latest eight-site FMO model which is also investigated in the third paper [J. Moix, J. L. Wu, P. F. Huo, D. F. Coker, and J. S. Cao, J. Phys. Chem. Lett. 2, 3045 (2011)], the quantum-classical comparison with the flux network analysis is summarized in Appendix C. The eight-site FMO model yields similar trapping time and network structure as the seven-site FMO model but leads to a more disperse distribution of energy transfer pathways.« less

Collective behaviour in vertebrates: a sensory perspective

PubMed Central

Collignon, Bertrand; Fernández-Juricic, Esteban

2016-01-01

Collective behaviour models can predict behaviours of schools, flocks, and herds. However, in many cases, these models make biologically unrealistic assumptions in terms of the sensory capabilities of the organism, which are applied across different species. We explored how sensitive collective behaviour models are to these sensory assumptions. Specifically, we used parameters reflecting the visual coverage and visual acuity that determine the spatial range over which an individual can detect and interact with conspecifics. Using metric and topological collective behaviour models, we compared the classic sensory parameters, typically used to model birds and fish, with a set of realistic sensory parameters obtained through physiological measurements. Compared with the classic sensory assumptions, the realistic assumptions increased perceptual ranges, which led to fewer groups and larger group sizes in all species, and higher polarity values and slightly shorter neighbour distances in the fish species. Overall, classic visual sensory assumptions are not representative of many species showing collective behaviour and constrain unrealistically their perceptual ranges. More importantly, caution must be exercised when empirically testing the predictions of these models in terms of choosing the model species, making realistic predictions, and interpreting the results. PMID:28018616

Multiple indicators, multiple causes measurement error models

DOE PAGES

Tekwe, Carmen D.; Carter, Randy L.; Cullings, Harry M.; ...

2014-06-25

Multiple indicators, multiple causes (MIMIC) models are often employed by researchers studying the effects of an unobservable latent variable on a set of outcomes, when causes of the latent variable are observed. There are times, however, when the causes of the latent variable are not observed because measurements of the causal variable are contaminated by measurement error. The objectives of this study are as follows: (i) to develop a novel model by extending the classical linear MIMIC model to allow both Berkson and classical measurement errors, defining the MIMIC measurement error (MIMIC ME) model; (ii) to develop likelihood-based estimation methodsmore » for the MIMIC ME model; and (iii) to apply the newly defined MIMIC ME model to atomic bomb survivor data to study the impact of dyslipidemia and radiation dose on the physical manifestations of dyslipidemia. Finally, as a by-product of our work, we also obtain a data-driven estimate of the variance of the classical measurement error associated with an estimate of the amount of radiation dose received by atomic bomb survivors at the time of their exposure.« less

Multiple Indicators, Multiple Causes Measurement Error Models

PubMed Central

Tekwe, Carmen D.; Carter, Randy L.; Cullings, Harry M.; Carroll, Raymond J.

2014-01-01

Multiple Indicators, Multiple Causes Models (MIMIC) are often employed by researchers studying the effects of an unobservable latent variable on a set of outcomes, when causes of the latent variable are observed. There are times however when the causes of the latent variable are not observed because measurements of the causal variable are contaminated by measurement error. The objectives of this paper are: (1) to develop a novel model by extending the classical linear MIMIC model to allow both Berkson and classical measurement errors, defining the MIMIC measurement error (MIMIC ME) model, (2) to develop likelihood based estimation methods for the MIMIC ME model, (3) to apply the newly defined MIMIC ME model to atomic bomb survivor data to study the impact of dyslipidemia and radiation dose on the physical manifestations of dyslipidemia. As a by-product of our work, we also obtain a data-driven estimate of the variance of the classical measurement error associated with an estimate of the amount of radiation dose received by atomic bomb survivors at the time of their exposure. PMID:24962535

Multiple indicators, multiple causes measurement error models

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

Tekwe, Carmen D.; Carter, Randy L.; Cullings, Harry M.

Multiple indicators, multiple causes (MIMIC) models are often employed by researchers studying the effects of an unobservable latent variable on a set of outcomes, when causes of the latent variable are observed. There are times, however, when the causes of the latent variable are not observed because measurements of the causal variable are contaminated by measurement error. The objectives of this study are as follows: (i) to develop a novel model by extending the classical linear MIMIC model to allow both Berkson and classical measurement errors, defining the MIMIC measurement error (MIMIC ME) model; (ii) to develop likelihood-based estimation methodsmore » for the MIMIC ME model; and (iii) to apply the newly defined MIMIC ME model to atomic bomb survivor data to study the impact of dyslipidemia and radiation dose on the physical manifestations of dyslipidemia. Finally, as a by-product of our work, we also obtain a data-driven estimate of the variance of the classical measurement error associated with an estimate of the amount of radiation dose received by atomic bomb survivors at the time of their exposure.« less

The Process of Self-Cultivation and the Mandala Model of the Self.

PubMed

Wu, Meiyao

2017-01-01

In his Mandala model of the self, Taiwanese scholar Kwang-Kuo Hwang sees each human being as a combination or intersection of private individual and social person, and also of knowledge and action. To further elaborate the model-with a particular emphasis on teaching/learning, the development of the ideal self and spiritual transcendence-this article will explore the psychological process of self-cultivation in the light of traditional Confucian thinking, which means keeping a balance between inner/outer and self/other. The Neo-Confucian thinker Zhongsha Mou's theories of "the awareness of unexpected developments" and his meditation/cognitive thinking opposition will also be discussed. The analyzed sources will include the traditional Confucian classics (the Four Books and Liji, or Classic of Rites ) and especially the " Lessons for Learning ( Xue-Ji )" in the Classic of Rites ( Liji ), along with the relevant textual research. Based upon a cultural-semantic analysis of these classics as well as of Hwang's central ideas, the author attempts to further conceptualize the process of cultivating the ideal self in Confucian education.

The Green's functions for peridynamic non-local diffusion.

PubMed

Wang, L J; Xu, J F; Wang, J X

2016-09-01

In this work, we develop the Green's function method for the solution of the peridynamic non-local diffusion model in which the spatial gradient of the generalized potential in the classical theory is replaced by an integral of a generalized response function in a horizon. We first show that the general solutions of the peridynamic non-local diffusion model can be expressed as functionals of the corresponding Green's functions for point sources, along with volume constraints for non-local diffusion. Then, we obtain the Green's functions by the Fourier transform method for unsteady and steady diffusions in infinite domains. We also demonstrate that the peridynamic non-local solutions converge to the classical differential solutions when the non-local length approaches zero. Finally, the peridynamic analytical solutions are applied to an infinite plate heated by a Gauss source, and the predicted variations of temperature are compared with the classical local solutions. The peridynamic non-local diffusion model predicts a lower rate of variation of the field quantities than that of the classical theory, which is consistent with experimental observations. The developed method is applicable to general diffusion-type problems.

Non-classic multiscale modeling of manipulation based on AFM, in aqueous and humid ambient

NASA Astrophysics Data System (ADS)

Korayem, M. H.; Homayooni, A.; Hefzabad, R. N.

2018-05-01

To achieve a precise manipulation, it is important that an accurate model consisting the size effect and environmental conditions be employed. In this paper, the non-classical multiscale modeling is developed to investigate the manipulation in a vacuum, aqueous and humid ambient. The manipulation structure is considered into two parts as a macro-field (MF) and a nano-field (NF). The governing equations of the AFM components (consist of the cantilever and tip) in the MF are derived based on the modified couple stress theory. The material length scale parameter is used to study the size effect. The fluid flow in the MF is assumed as the Couette and Creeping flows. Moreover, the NF is modeled using the molecular dynamics. The Electro-Based (ELBA) model is considered to model the ambient condition in the NF. The nanoparticle in the different conditions is taken into account to study the manipulation. The results of the manipulation indicate that the predicted deflection of the non-classical model is less than the classical one. Comparison of the nanoparticle travelled distance on substrate shows that the manipulation in the submerged condition is close to the ideal manipulation. The results of humid condition illustrate that by increasing the relative humidity (RH) the manipulation force decreases. Furthermore, Root Mean Square (RMS) as a criterion of damage demonstrates that the submerged nanoparticle has the minimum damage, however, the minimum manipulation force occurs in superlative humid ambient.

Analysis of obsidian from moho cay, belize: new evidence on classic maya trade routes.

PubMed

Healy, P F; McKillop, H I; Walsh, B

1984-07-27

Trace element analysis of obsidian artifacts from Moho Cay, Belize, reveals that the obsidian derives primarily from the El Chayal outcrop in highland Guatemala and not from the Ixtepeque source. This is contrary to the widely accepted obsidian trade route model for Classic Maya civilization and suggests that Classic Maya obsidian trade was a more complex economic phenomenon than has been recognized.

On a low-dimensional model for magnetostriction

NASA Astrophysics Data System (ADS)

Iyer, R. V.; Manservisi, S.

2006-02-01

In recent years, a low-dimensional model for thin magnetostrictive actuators that incorporated magneto-elastic coupling, inertial and damping effects, ferromagnetic hysteresis and classical eddy current losses was developed using energy-balance principles by Venkataraman and Krishnaprasad. This model, with the classical Preisach operator representing the hysteretic constitutive relation between the magnetic field and magnetization in the axial direction, proved to be very successful in capturing dynamic hysteresis effects with electrical inputs in the 0-50 Hz range and constant mechanical loading. However, it is well known that for soft ferromagnetic materials there exist excess losses in addition to the classical eddy current losses. In this work, we propose to extend the above mentioned model for a magnetostrictive rod actuator by including excess losses via a nonlinear resistive element in the actuator circuit. We then show existence and uniqueness of solutions for the proposed model for electrical voltage input in the space L2(0,T)∩L∞(0,T) and mechanical force input in the space L2(0,T).

Solution of the classical Yang-Baxter equation with an exotic symmetry, and integrability of a multi-species boson tunnelling model

NASA Astrophysics Data System (ADS)

Links, Jon

2017-03-01

Solutions of the classical Yang-Baxter equation provide a systematic method to construct integrable quantum systems in an algebraic manner. A Lie algebra can be associated with any solution of the classical Yang-Baxter equation, from which commuting transfer matrices may be constructed. This procedure is reviewed, specifically for solutions without skew-symmetry. A particular solution with an exotic symmetry is identified, which is not obtained as a limiting expansion of the usual Yang-Baxter equation. This solution facilitates the construction of commuting transfer matrices which will be used to establish the integrability of a multi-species boson tunnelling model. The model generalises the well-known two-site Bose-Hubbard model, to which it reduces in the one-species limit. Due to the lack of an apparent reference state, application of the algebraic Bethe Ansatz to solve the model is prohibitive. Instead, the Bethe Ansatz solution is obtained by the use of operator identities and tensor product decompositions.

Improving Measurement in Health Education and Health Behavior Research Using Item Response Modeling: Comparison with the Classical Test Theory Approach

ERIC Educational Resources Information Center

Wilson, Mark; Allen, Diane D.; Li, Jun Corser

2006-01-01

This paper compares the approach and resultant outcomes of item response models (IRMs) and classical test theory (CTT). First, it reviews basic ideas of CTT, and compares them to the ideas about using IRMs introduced in an earlier paper. It then applies a comparison scheme based on the AERA/APA/NCME "Standards for Educational and…

Performance evaluation of coherent Ising machines against classical neural networks

NASA Astrophysics Data System (ADS)

Haribara, Yoshitaka; Ishikawa, Hitoshi; Utsunomiya, Shoko; Aihara, Kazuyuki; Yamamoto, Yoshihisa

2017-12-01

The coherent Ising machine is expected to find a near-optimal solution in various combinatorial optimization problems, which has been experimentally confirmed with optical parametric oscillators and a field programmable gate array circuit. The similar mathematical models were proposed three decades ago by Hopfield et al in the context of classical neural networks. In this article, we compare the computational performance of both models.

Classical closure theory and Lam's interpretation of epsilon-RNG

NASA Technical Reports Server (NTRS)

Zhou, YE

1995-01-01

Lam's phenomenological epsilon-renormalization group (RNG) model is quite different from the other members of that group. It does not make use of the correspondence principle and the epsilon-expansion procedure. We demonstrate that Lam's epsilon-RNG model is essentially the physical space version of the classical closure theory in spectral space and consider the corresponding treatment of the eddy viscosity and energy backscatter.

An A Priori Multiobjective Optimization Model of a Search and Rescue Network

DTIC Science & Technology

1992-03-01

sequences. Classical sensitivity analysis and tolerance analysis were used to analyze the frequency assignments generated by the different weight...function for excess coverage of a frequency. Sensitivity analysis is used to investigate the robustness of the frequency assignments produced by the...interest. The linear program solution is used to produce classical sensitivity analysis for the weight ranges. 17 III. Model Formulation This chapter

Cell-model prediction of the melting of a Lennard-Jones solid

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

Holian, B.L.

The classical free energy of the Lennard-Jones 6-12 solid is computed from a single-particle anharmonic cell model with a correction to the entropy given by the classical correlational entropy of quasiharmonic lattice dynamics. The free energy of the fluid is obtained from the Hansen-Ree analytic fit to Monte Carlo equation-of-state calculations. The resulting predictions of the solid-fluid coexistence curves by this corrected cell model of the solid are in excellent agreement with the computer experiments.

Time Hierarchies and Model Reduction in Canonical Non-linear Models

PubMed Central

Löwe, Hannes; Kremling, Andreas; Marin-Sanguino, Alberto

2016-01-01

The time-scale hierarchies of a very general class of models in differential equations is analyzed. Classical methods for model reduction and time-scale analysis have been adapted to this formalism and a complementary method is proposed. A unified theoretical treatment shows how the structure of the system can be much better understood by inspection of two sets of singular values: one related to the stoichiometric structure of the system and another to its kinetics. The methods are exemplified first through a toy model, then a large synthetic network and finally with numeric simulations of three classical benchmark models of real biological systems. PMID:27708665

Hybrid quantum-classical hierarchy for mitigation of decoherence and determination of excited states

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

McClean, Jarrod R.; Kimchi-Schwartz, Mollie E.; Carter, Jonathan

Using quantum devices supported by classical computational resources is a promising approach to quantum-enabled computation. One powerful example of such a hybrid quantum-classical approach optimized for classically intractable eigenvalue problems is the variational quantum eigensolver, built to utilize quantum resources for the solution of eigenvalue problems and optimizations with minimal coherence time requirements by leveraging classical computational resources. These algorithms have been placed as leaders among the candidates for the first to achieve supremacy over classical computation. Here, we provide evidence for the conjecture that variational approaches can automatically suppress even nonsystematic decoherence errors by introducing an exactly solvable channelmore » model of variational state preparation. Moreover, we develop a more general hierarchy of measurement and classical computation that allows one to obtain increasingly accurate solutions by leveraging additional measurements and classical resources. In conclusion, we demonstrate numerically on a sample electronic system that this method both allows for the accurate determination of excited electronic states as well as reduces the impact of decoherence, without using any additional quantum coherence time or formal error-correction codes.« less

Steering Quantum States Towards Classical Bohr-Like Orbits

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

Dunning, F. B.; Reinhold, Carlos O; Yoshida, S.

2010-01-01

This article furnishes an introduction to the properties of time-dependent electronic wavefunctions in atoms and to physics at the interface between the quantum and classical worlds. We describe how, almost 100 years after the introduction of the Bohr model of the atom, it is now possible using pulsed electric fields to create in the laboratory localized wavepackets in high-n (n ~ 300) Rydberg atoms that travel in near-circular Bohr-like orbits mimicking the behavior of a classical electron. The control protocols employed are explained with the aid of quantum and classical dynamics. Remarkably, while many aspects of the underlying behavior canmore » be described using classical arguments, even at n ~ 300 purely quantum effects such as revivals can be seen.« less

Quantum correlations and dynamics from classical random fields valued in complex Hilbert spaces

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

Khrennikov, Andrei

2010-08-15

One of the crucial differences between mathematical models of classical and quantum mechanics (QM) is the use of the tensor product of the state spaces of subsystems as the state space of the corresponding composite system. (To describe an ensemble of classical composite systems, one uses random variables taking values in the Cartesian product of the state spaces of subsystems.) We show that, nevertheless, it is possible to establish a natural correspondence between the classical and the quantum probabilistic descriptions of composite systems. Quantum averages for composite systems (including entangled) can be represented as averages with respect to classical randommore » fields. It is essentially what Albert Einstein dreamed of. QM is represented as classical statistical mechanics with infinite-dimensional phase space. While the mathematical construction is completely rigorous, its physical interpretation is a complicated problem. We present the basic physical interpretation of prequantum classical statistical field theory in Sec. II. However, this is only the first step toward real physical theory.« less

BOOK REVIEW: Solid State Physics: An Introduction

NASA Astrophysics Data System (ADS)

Jakoby, Bernhard

2009-07-01

There's a wealth of excellent textbooks on solid state physics. The author of the present book is well aware of this fact and does not attempt to write just another one. Rather, he has provided a very compact introduction to solid state physics for third-year students. As we are faced with the continuous appearance interdisciplinary fields and associated study curricula in natural and engineering sciences (biophysics, mechatronics, etc), a compact text in solid state physics would be appreciated by students of these disciplines as well. The book features 11 chapters where each is provided with supplementary discussion questions and problems. The first chapters deal with a review of chemical bonding mechanisms, crystal structures and mechanical properties of solids, which are brief but by no means superficial. The following, somewhat more detailed chapter on thermal properties of lattices includes a nice introduction to phonons. The foundations of solid state electronics are treated in the next three chapters. Here the author first discusses the classical treatment of electronic behaviour in metals (Drude model) and continues with a quantum-theoretical approach starting with the free-electron model and leading to the band structures in conductive solids. The next chapter is devoted to semiconductors and ends with a brief but, with respect to the topical scope, adequate discussion of semiconductor devices. The classical topics of magnetic and dielectric behaviour are treated in the sequel. The book closes with a chapter on superconductivity and a brief chapter covering the modern topics of quantum confinement and aspects of nanoscale physics. In my opinion, the author has succeeded in creating a very concise yet not superficial textbook. The account presented often probes subjects deep enough to lay the basis for a thorough understanding, preparing the reader for more specialized textbooks. For instance, I think that this book may serve as an excellent first introduction to semiconductor physics. Of course, the detailed treatment of some topics had to be spared and it is certainly a matter of taste which subjects should be treated in detail in a solid state textbook and which can be covered by references to other textbooks or further literature. A typical example for the latter is the decision to omit the detailed treatment of the local field concept leading to the Clausius-Mosotti relation. What could be improved in further editions (which will hopefully be coming) are more specific cross-references within the book and to other textbooks. In the current edition, missing internal cross-references can be compensated for by consulting the subject index, but it would be nicer to have these in the text. As mentioned above, I expect that this book will also be useful to engineering students. For these, it would be beneficial to provide more details on underlying terms and concepts that they, according to common engineering curricula, may not be that familiar with. Examples for such topics are quantum theory beyond the very first principles (e.g., multi-particle treatment, operators and observables) and thermodynamics (e.g., the relevance of electrochemical potential and Fermi levels). These topics could be treated in a concise manner in additional appendices. The current appendix is very short and rudimentary at times, e.g., for the microscopic form of Maxwell's equations, electric and magnetic fluxes are introduced but not outlined further (in that respect, it could also be useful to have a list of used symbols). In summary, this textbook definitely has an interesting scope within an established field and it has been written with appealing didactic skills. This first edition truly deserves to be discovered by students of various disciplines, who want to obtain a quick introduction to solid state physics.

Quantum Theories of Self-Localization

NASA Astrophysics Data System (ADS)

Bernstein, Lisa Joan

In the classical dynamics of coupled oscillator systems, nonlinearity leads to the existence of stable solutions in which energy remains localized for all time. Here the quantum-mechanical counterpart of classical self-localization is investigated in the context of two model systems. For these quantum models, the terms corresponding to classical nonlinearities modify a subset of the stationary quantum states to be particularly suited to the creation of nonstationary wavepackets that localize energy for long times. The first model considered here is the Quantized Discrete Self-Trapping model (QDST), a system of anharmonic oscillators with linear dispersive coupling used to model local modes of vibration in polyatomic molecules. A simple formula is derived for a particular symmetry class of QDST systems which gives an analytic connection between quantum self-localization and classical local modes. This formula is also shown to be useful in the interpretation of the vibrational spectra of some molecules. The second model studied is the Frohlich/Einstein Dimer (FED), a two-site system of anharmonically coupled oscillators based on the Frohlich Hamiltonian and motivated by the theory of Davydov solitons in biological protein. The Born-Oppenheimer perturbation method is used to obtain approximate stationary state wavefunctions with error estimates for the FED at the first excited level. A second approach is used to reduce the first excited level FED eigenvalue problem to a system of ordinary differential equations. A simple theory of low-energy self-localization in the FED is discussed. The quantum theories of self-localization in the intrinsic QDST model and the extrinsic FED model are compared.

Emergent dark energy via decoherence in quantum interactions

NASA Astrophysics Data System (ADS)

Altamirano, Natacha; Corona-Ugalde, Paulina; Khosla, Kiran E.; Milburn, Gerard J.; Mann, Robert B.

2017-06-01

In this work we consider a recent proposal that gravitational interactions are mediated via classical information and apply it to a relativistic context. We study a toy model of a quantized Friedman-Robertson-Walker (FRW) universe with the assumption that any test particles must feel a classical metric. We show that such a model results in decoherence in the FRW state that manifests itself as a dark energy fluid that fills the spacetime. Analysis of the resulting fluid, shows the equation of state asymptotically oscillates around the value w  =  -1/3, regardless of the spatial curvature, which provides the bound between accelerating and decelerating expanding FRW cosmologies. Motivated with quantum-classical interactions this model is yet another example of theories with violation of energy-momentum conservation whose signature could have significant consequences for the observable universe.

The Lack of Chemical Equilibrium does not Preclude the Use of the Classical Nucleation Theory in Circumstellar Outflows

NASA Technical Reports Server (NTRS)

Paquette, John A.; Nuth, Joseph A., III

2011-01-01

Classical nucleation theory has been used in models of dust nucleation in circumstellar outflows around oxygen-rich asymptotic giant branch stars. One objection to the application of classical nucleation theory (CNT) to astrophysical systems of this sort is that an equilibrium distribution of clusters (assumed by CNT) is unlikely to exist in such conditions due to a low collision rate of condensable species. A model of silicate grain nucleation and growth was modified to evaluate the effect of a nucleation flux orders of magnitUde below the equilibrium value. The results show that a lack of chemical equilibrium has only a small effect on the ultimate grain distribution.

Transferability of polarizable models for ion-water electrostatic interaction

NASA Astrophysics Data System (ADS)

Masia, Marco

2009-06-01

Studies of ion-water systems at condensed phase and at interfaces have pointed out that molecular and ionic polarization plays an important role for many phenomena ranging from hydrogen bond dynamics to water interfaces' structure. Classical and ab initio Molecular Dynamics simulations reveal that induced dipole moments at interfaces (e.g. air-water and water-protein) are usually high, hinting that polarizable models to be implemented in classical force fields should be very accurate in reproducing the electrostatic properties of the system. In this paper the electrostatic properties of three classical polarizable models for ion-water interaction are compared with ab initio results both at gas and condensed phase. For Li+- water and Cl--water dimers the reproducibility of total dipole moments obtained with high level quantum chemical calculations is studied; for the same ions in liquid water, Car-Parrinello Molecular Dynamics simulations are used to compute the time evolution of ionic and molecular dipole moments, which are compared with the classical models. The PD2-H2O model developed by the author and coworkers [Masia et al. J. Chem. Phys. 2004, 121, 7362] together with the gaussian intermolecular damping for ion-water interaction [Masia et al. J. Chem. Phys. 2005, 123, 164505] showed to be the fittest in reproducing the ab initio results from gas to condensed phase, allowing for force field transferability.

Zero-Point Energy Constraint for Unimolecular Dissociation Reactions. Giving Trajectories Multiple Chances To Dissociate Correctly.

PubMed

Paul, Amit K; Hase, William L

2016-01-28

A zero-point energy (ZPE) constraint model is proposed for classical trajectory simulations of unimolecular decomposition and applied to CH4* → H + CH3 decomposition. With this model trajectories are not allowed to dissociate unless they have ZPE in the CH3 product. If not, they are returned to the CH4* region of phase space and, if necessary, given additional opportunities to dissociate with ZPE. The lifetime for dissociation of an individual trajectory is the time it takes to dissociate with ZPE in CH3, including multiple possible returns to CH4*. With this ZPE constraint the dissociation of CH4* is exponential in time as expected for intrinsic RRKM dynamics and the resulting rate constant is in good agreement with the harmonic quantum value of RRKM theory. In contrast, a model that discards trajectories without ZPE in the reaction products gives a CH4* → H + CH3 rate constant that agrees with the classical and not quantum RRKM value. The rate constant for the purely classical simulation indicates that anharmonicity may be important and the rate constant from the ZPE constrained classical trajectory simulation may not represent the complete anharmonicity of the RRKM quantum dynamics. The ZPE constraint model proposed here is compared with previous models for restricting ZPE flow in intramolecular dynamics, and connecting product and reactant/product quantum energy levels in chemical dynamics simulations.

Classical Demonstration of Polarization.

ERIC Educational Resources Information Center

Bauman, Robert P.; Moore, Dennis R.

1980-01-01

Presents a classical demonstration of polarization for high school students. The initial state of this model, which demonstrates the important concepts of the optical and quantum problems, was developed during the 1973 summer program on lecture demonstration at the U.S. Naval Academy. (HM)

Two simple models of classical heat pumps.

PubMed

Marathe, Rahul; Jayannavar, A M; Dhar, Abhishek

2007-03-01

Motivated by recent studies of models of particle and heat quantum pumps, we study similar simple classical models and examine the possibility of heat pumping. Unlike many of the usual ratchet models of molecular engines, the models we study do not have particle transport. We consider a two-spin system and a coupled oscillator system which exchange heat with multiple heat reservoirs and which are acted upon by periodic forces. The simplicity of our models allows accurate numerical and exact solutions and unambiguous interpretation of results. We demonstrate that while both our models seem to be built on similar principles, one is able to function as a heat pump (or engine) while the other is not.

A Trilingual Teaching Model for Developing Academic Literacy Skills in Classical Arabic (L1), Hebrew (L2) and English (FL) in Southern Israel

ERIC Educational Resources Information Center

Hauptman, Sara; Mansur, Fuaz; Tal, Rachel

2008-01-01

Developing academic literacy skills in Classical Arabic (L1), Hebrew (L2) and English (FL) among 10th-grade Bedouin students in Southern Israel is of central importance, in light of the country's policies regarding trilingual education for this sector. This paper presents the findings of research which examined the impact of a teaching model where…

Quasi-classical expansion of the star-triangle relation and integrable systems on quad-graphs

NASA Astrophysics Data System (ADS)

Bazhanov, Vladimir V.; Kels, Andrew P.; Sergeev, Sergey M.

2016-11-01

In this paper we give an overview of exactly solved edge-interaction models, where the spins are placed on sites of a planar lattice and interact through edges connecting the sites. We only consider the case of a single spin degree of freedom at each site of the lattice. The Yang-Baxter equation for such models takes a particular simple form called the star-triangle relation. Interestigly all known solutions of this relation can be obtained as particular cases of a single ‘master solution’, which is expressed through the elliptic gamma function and have continuous spins taking values on the circle. We show that in the low-temperature (or quasi-classical) limit these lattice models reproduce classical discrete integrable systems on planar graphs previously obtained and classified by Adler, Bobenko and Suris through the consistency-around-a-cube approach. We also discuss inversion relations, the physicical meaning of Baxter’s rapidity-independent parameter in the star-triangle relations and the invariance of the action of the classical systems under the star-triangle (or cube-flip) transformation of the lattice, which is a direct consequence of Baxter’s Z-invariance in the associated lattice models. Dedicated to Professor Rodney Baxter on the occasion of his 75th birthday.

Luria-Delbrück Revisited: The Classic Experiment Doesn't Rule out Lamarckian Evolution

NASA Astrophysics Data System (ADS)

Holmes, Caroline; Ghafari, Mahan; Abbas, Anzar; Saravanan, Varun; Nemenman, Ilya

We re-examine data from the classic 1943 Luria-Delbruck fluctuation experiment. This experiment is often credited with establishing that phage resistance in bacteria is acquired through a Darwinian mechanism (natural selection on standing variation) rather than through a Lamarckian mechanism (environmentally induced mutations). We argue that, for the Lamarckian model of evolution to be ruled out by the experiment, the experiment must favor pure Darwinian evolution over both the Lamarckian model and a model that allows both Darwinian and Lamarckian mechanisms. Analysis of the combined model was not performed in the 1943 paper, and nor was analysis of the possibility of neither model fitting the experiment. Using Bayesian model selection, we find that: 1) all datasets from the paper favor Darwinian over purely Lamarckian evolution, 2) some of the datasets are unable to distinguish between the purely Darwinian and the combined models, and 3) the other datasets cannot be explained by any of the models considered. In summary, the classic experiment cannot rule out Lamarckian contributions to the evolutionary dynamics. This work was supported by National Science Foundation Grant 1410978, NIH training Grant 5R90DA033462, and James S. McDonnell Foundation Grant 220020321.

[Application of classical isothermal adsorption models in heavy metal ions/ diatomite system and related problems].

PubMed

Zhu, Jian; Wu, Qing-Ding; Wang, Ping; Li, Ke-Lin; Lei, Ming-Jing; Zhang, Wei-Li

2013-11-01

In order to fully understand adsorption nature of Cu2+, Zn2+, Pb2+, Cd2+, Mn2+, Fe3+ onto natural diatomite, and to find problems of classical isothermal adsorption models' application in liquid/solid system, a series of isothermal adsorption tests were conducted. As results indicate, the most suitable isotherm models for describing adsorption of Pb2+, Cd2+, Cu2+, Zn2+, Mn2+, Fe3+ onto natural diatomite are Tenkin, Tenkin, Langmuir, Tenkin, Freundlich and Freundlich, respectively, the adsorption of each ion onto natural diatomite is mainly a physical process, and the adsorption reaction is favorable. It also can be found that, when using classical isothermal adsorption models to fit the experimental data in liquid/solid system, the equilibrium adsorption amount q(e) is not a single function of ion equilibrium concentration c(e), while is a function of two variables, namely c(e) and the adsorbent concentration W0, q(e) only depends on c(e)/W(0). Results also show that the classical isothermal adsorption models have a significant adsorbent effect, and their parameter values are unstable, the simulation values of parameter differ greatly from the measured values, which is unhelpful for practical use. The tests prove that four-adsorption-components model can be used for describing adsorption behavior of single ion in nature diatomite-liquid system, its parameters k and q(m) have constant values, which is favorable for practical quantitative calculation in a given system.

Are Quantum Models for Order Effects Quantum?

NASA Astrophysics Data System (ADS)

Moreira, Catarina; Wichert, Andreas

2017-12-01

The application of principles of Quantum Mechanics in areas outside of physics has been getting increasing attention in the scientific community in an emergent disciplined called Quantum Cognition. These principles have been applied to explain paradoxical situations that cannot be easily explained through classical theory. In quantum probability, events are characterised by a superposition state, which is represented by a state vector in a N-dimensional vector space. The probability of an event is given by the squared magnitude of the projection of this superposition state into the desired subspace. This geometric approach is very useful to explain paradoxical findings that involve order effects, but do we really need quantum principles for models that only involve projections? This work has two main goals. First, it is still not clear in the literature if a quantum projection model has any advantage towards a classical projection. We compared both models and concluded that the Quantum Projection model achieves the same results as its classical counterpart, because the quantum interference effects play no role in the computation of the probabilities. Second, it intends to propose an alternative relativistic interpretation for rotation parameters that are involved in both classical and quantum models. In the end, instead of interpreting these parameters as a similarity measure between questions, we propose that they emerge due to the lack of knowledge concerned with a personal basis state and also due to uncertainties towards the state of world and towards the context of the questions.

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

Du, Qiang

The rational design of materials, the development of accurate and efficient material simulation algorithms, and the determination of the response of materials to environments and loads occurring in practice all require an understanding of mechanics at disparate spatial and temporal scales. The project addresses mathematical and numerical analyses for material problems for which relevant scales range from those usually treated by molecular dynamics all the way up to those most often treated by classical elasticity. The prevalent approach towards developing a multiscale material model couples two or more well known models, e.g., molecular dynamics and classical elasticity, each of whichmore » is useful at a different scale, creating a multiscale multi-model. However, the challenges behind such a coupling are formidable and largely arise because the atomistic and continuum models employ nonlocal and local models of force, respectively. The project focuses on a multiscale analysis of the peridynamics materials model. Peridynamics can be used as a transition between molecular dynamics and classical elasticity so that the difficulties encountered when directly coupling those two models are mitigated. In addition, in some situations, peridynamics can be used all by itself as a material model that accurately and efficiently captures the behavior of materials over a wide range of spatial and temporal scales. Peridynamics is well suited to these purposes because it employs a nonlocal model of force, analogous to that of molecular dynamics; furthermore, at sufficiently large length scales and assuming smooth deformation, peridynamics can be approximated by classical elasticity. The project will extend the emerging mathematical and numerical analysis of peridynamics. One goal is to develop a peridynamics-enabled multiscale multi-model that potentially provides a new and more extensive mathematical basis for coupling classical elasticity and molecular dynamics, thus enabling next generation atomistic-to-continuum multiscale simulations. In addition, a rigorous studyof nite element discretizations of peridynamics will be considered. Using the fact that peridynamics is spatially derivative free, we will also characterize the space of admissible peridynamic solutions and carry out systematic analyses of the models, in particular rigorously showing how peridynamics encompasses fracture and other failure phenomena. Additional aspects of the project include the mathematical and numerical analysis of peridynamics applied to stochastic peridynamics models. In summary, the project will make feasible mathematically consistent multiscale models for the analysis and design of advanced materials.« less

Plasmons in cuprate superconductors

NASA Astrophysics Data System (ADS)

Bozovic, Ivan

1990-08-01

The customary way of determining the complex dielectric constant from the measured reflectance spectra suffers from large uncertainties because of the extrapolations required for the Kramers-Kronig transformation. To avoid these, a method is introduced in which reflectance and ellipsometric data on single crystals and epitaxial films are combined. Utilizing this approach, the spectral functions of YBa2Cu3O7 (Y-Ba-Cu-O) and Bi2Sr2CaCu2O8 (Bi-Sr-Ca-Cu-O) are determined with substantially improved accuracy. This enables the unambiguous identification of optic plasmons at 1.4 eV in Y-Ba-Cu-O and at 1.1 eV in Bi-Sr-Ca-Cu-O. No other low-lying optic plasmons are detected, which likely rules out most plasmon-mediated superconductivity models. Next, the bare plasma frequency is found to be ħωp=3.2+/-0.3 eV in Y-Ba-Cu-O and ħωp=2.4+/-0.3 eV in Bi-Sr-Ca-Cu-O. These values support ascribing the strong infrared absorption to charge carriers which, however, are not free-electron-like, but rather show characteristic polaronic behavior. Finally, in both Y-Ba-Cu-O and Bi-Sr-Ca-Cu-O, it is found that Im(-1/ɛ)=βω2 for small ω, and this law is conjectured to be universal for all layered cuprate superconductors. It is again not Drude-like; it may be compatible with the layered electron-gas model. The latter implies existence of a broad band of acoustic plasmon branches.

Dynamic Network-Based Epistasis Analysis: Boolean Examples

PubMed Central

Azpeitia, Eugenio; Benítez, Mariana; Padilla-Longoria, Pablo; Espinosa-Soto, Carlos; Alvarez-Buylla, Elena R.

2011-01-01

In this article we focus on how the hierarchical and single-path assumptions of epistasis analysis can bias the inference of gene regulatory networks. Here we emphasize the critical importance of dynamic analyses, and specifically illustrate the use of Boolean network models. Epistasis in a broad sense refers to gene interactions, however, as originally proposed by Bateson, epistasis is defined as the blocking of a particular allelic effect due to the effect of another allele at a different locus (herein, classical epistasis). Classical epistasis analysis has proven powerful and useful, allowing researchers to infer and assign directionality to gene interactions. As larger data sets are becoming available, the analysis of classical epistasis is being complemented with computer science tools and system biology approaches. We show that when the hierarchical and single-path assumptions are not met in classical epistasis analysis, the access to relevant information and the correct inference of gene interaction topologies is hindered, and it becomes necessary to consider the temporal dynamics of gene interactions. The use of dynamical networks can overcome these limitations. We particularly focus on the use of Boolean networks that, like classical epistasis analysis, relies on logical formalisms, and hence can complement classical epistasis analysis and relax its assumptions. We develop a couple of theoretical examples and analyze them from a dynamic Boolean network model perspective. Boolean networks could help to guide additional experiments and discern among alternative regulatory schemes that would be impossible or difficult to infer without the elimination of these assumption from the classical epistasis analysis. We also use examples from the literature to show how a Boolean network-based approach has resolved ambiguities and guided epistasis analysis. Our article complements previous accounts, not only by focusing on the implications of the hierarchical and single-path assumption, but also by demonstrating the importance of considering temporal dynamics, and specifically introducing the usefulness of Boolean network models and also reviewing some key properties of network approaches. PMID:22645556

Does ℏ play a role in multidimensional spectroscopy? Reduced hierarchy equations of motion approach to molecular vibrations.

PubMed

Sakurai, Atsunori; Tanimura, Yoshitaka

2011-04-28

To investigate the role of quantum effects in vibrational spectroscopies, we have carried out numerically exact calculations of linear and nonlinear response functions for an anharmonic potential system nonlinearly coupled to a harmonic oscillator bath. Although one cannot carry out the quantum calculations of the response functions with full molecular dynamics (MD) simulations for a realistic system which consists of many molecules, it is possible to grasp the essence of the quantum effects on the vibrational spectra by employing a model Hamiltonian that describes an intra- or intermolecular vibrational motion in a condensed phase. The present model fully includes vibrational relaxation, while the stochastic model often used to simulate infrared spectra does not. We have employed the reduced quantum hierarchy equations of motion approach in the Wigner space representation to deal with nonperturbative, non-Markovian, and nonsecular system-bath interactions. Taking the classical limit of the hierarchy equations of motion, we have obtained the classical equations of motion that describe the classical dynamics under the same physical conditions as in the quantum case. By comparing the classical and quantum mechanically calculated linear and multidimensional spectra, we found that the profiles of spectra for a fast modulation case were similar, but different for a slow modulation case. In both the classical and quantum cases, we identified the resonant oscillation peak in the spectra, but the quantum peak shifted to the red compared with the classical one if the potential is anharmonic. The prominent quantum effect is the 1-2 transition peak, which appears only in the quantum mechanically calculated spectra as a result of anharmonicity in the potential or nonlinearity of the system-bath coupling. While the contribution of the 1-2 transition is negligible in the fast modulation case, it becomes important in the slow modulation case as long as the amplitude of the frequency fluctuation is small. Thus, we observed a distinct difference between the classical and quantum mechanically calculated multidimensional spectra in the slow modulation case where spectral diffusion plays a role. This fact indicates that one may not reproduce the experimentally obtained multidimensional spectrum for high-frequency vibrational modes based on classical molecular dynamics simulations if the modulation that arises from surrounding molecules is weak and slow. A practical way to overcome the difference between the classical and quantum simulations was discussed.

Quantifying the statistical importance of utilizing regression over classic energy intensity calculations for tracking efficiency improvements in industry

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

Nimbalkar, Sachin U.; Wenning, Thomas J.; Guo, Wei

In the United States, manufacturing facilities account for about 32% of total domestic energy consumption in 2014. Robust energy tracking methodologies are critical to understanding energy performance in manufacturing facilities. Due to its simplicity and intuitiveness, the classic energy intensity method (i.e. the ratio of total energy use over total production) is the most widely adopted. However, the classic energy intensity method does not take into account the variation of other relevant parameters (i.e. product type, feed stock type, weather, etc.). Furthermore, the energy intensity method assumes that the facilities’ base energy consumption (energy use at zero production) is zero,more » which rarely holds true. Therefore, it is commonly recommended to utilize regression models rather than the energy intensity approach for tracking improvements at the facility level. Unfortunately, many energy managers have difficulties understanding why regression models are statistically better than utilizing the classic energy intensity method. While anecdotes and qualitative information may convince some, many have major reservations about the accuracy of regression models and whether it is worth the time and effort to gather data and build quality regression models. This paper will explain why regression models are theoretically and quantitatively more accurate for tracking energy performance improvements. Based on the analysis of data from 114 manufacturing plants over 12 years, this paper will present quantitative results on the importance of utilizing regression models over the energy intensity methodology. This paper will also document scenarios where regression models do not have significant relevance over the energy intensity method.« less

A DGTD method for the numerical modeling of the interaction of light with nanometer scale metallic structures taking into account non-local dispersion effects

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

Schmitt, Nikolai; Technische Universitaet Darmstadt, Institut fuer Theorie Elektromagnetischer Felder; Scheid, Claire

2016-07-01

The interaction of light with metallic nanostructures is increasingly attracting interest because of numerous potential applications. Sub-wavelength metallic structures, when illuminated with a frequency close to the plasma frequency of the metal, present resonances that cause extreme local field enhancements. Exploiting the latter in applications of interest requires a detailed knowledge about the occurring fields which can actually not be obtained analytically. For the latter mentioned reason, numerical tools are thus an absolute necessity. The insight they provide is very often the only way to get a deep enough understanding of the very rich physics at play. For the numericalmore » modeling of light-structure interaction on the nanoscale, the choice of an appropriate material model is a crucial point. Approaches that are adopted in a first instance are based on local (i.e. with no interaction between electrons) dispersive models, e.g. Drude or Drude–Lorentz models. From the mathematical point of view, when a time-domain modeling is considered, these models lead to an additional system of ordinary differential equations coupled to Maxwell's equations. However, recent experiments have shown that the repulsive interaction between electrons inside the metal makes the response of metals intrinsically non-local and that this effect cannot generally be overlooked. Technological achievements have enabled the consideration of metallic structures in a regime where such non-localities have a significant influence on the structures' optical response. This leads to an additional, in general non-linear, system of partial differential equations which is, when coupled to Maxwell's equations, significantly more difficult to treat. Nevertheless, dealing with a linearized non-local dispersion model already opens the route to numerous practical applications of plasmonics. In this work, we present a Discontinuous Galerkin Time-Domain (DGTD) method able to solve the system of Maxwell's equations coupled to a linearized non-local dispersion model relevant to plasmonics. While the method is presented in the general 3D case, numerical results are given for 2D simulation settings.« less

Measurements and Modeling of Soot Formation and Radiation in Microgravity Jet Diffusion Flames. Volume 4

NASA Technical Reports Server (NTRS)

Ku, Jerry C.; Tong, Li; Greenberg, Paul S.

1996-01-01

This is a computational and experimental study for soot formation and radiative heat transfer in jet diffusion flames under normal gravity (1-g) and microgravity (0-g) conditions. Instantaneous soot volume fraction maps are measured using a full-field imaging absorption technique developed by the authors. A compact, self-contained drop rig is used for microgravity experiments in the 2.2-second drop tower facility at NASA Lewis Research Center. On modeling, we have coupled flame structure and soot formation models with detailed radiation transfer calculations. Favre-averaged boundary layer equations with a k-e-g turbulence model are used to predict the flow field, and a conserved scalar approach with an assumed Beta-pdf are used to predict gaseous species mole fraction. Scalar transport equations are used to describe soot volume fraction and number density distributions, with formation and oxidation terms modeled by one-step rate equations and thermophoretic effects included. An energy equation is included to couple flame structure and radiation analyses through iterations, neglecting turbulence-radiation interactions. The YIX solution for a finite cylindrical enclosure is used for radiative heat transfer calculations. The spectral absorption coefficient for soot aggregates is calculated from the Rayleigh solution using complex refractive index data from a Drude- Lorentz model. The exponential-wide-band model is used to calculate the spectral absorption coefficient for H20 and C02. It is shown that when compared to results from true spectral integration, the Rosseland mean absorption coefficient can provide reasonably accurate predictions for the type of flames studied. The soot formation model proposed by Moss, Syed, and Stewart seems to produce better fits to experimental data and more physically sound than the simpler model by Khan et al. Predicted soot volume fraction and temperature results agree well with published data for a normal gravity co-flow laminar flames and turbulent jet flames. Predicted soot volume fraction results also agree with our data for 1-g and 0-g laminar jet names as well as 1-g turbulent jet flames.

Quantum Darwinism and non-Markovian dissipative dynamics from quantum phases of the spin-1/2 X X model

NASA Astrophysics Data System (ADS)

Giorgi, Gian Luca; Galve, Fernando; Zambrini, Roberta

2015-08-01

Quantum Darwinism explains the emergence of a classical description of objects in terms of the creation of many redundant registers in an environment containing their classical information. This amplification phenomenon, where only classical information reaches the macroscopic observer and through which different observers can agree on the objective existence of such object, has been revived lately for several types of situations, successfully explaining classicality. We explore quantum Darwinism in the setting of an environment made of two level systems which are initially prepared in the ground state of the XX model, which exhibits different phases; we find that the different phases have different abilities to redundantly acquire classical information about the system, the "ferromagnetic phase" being the only one able to complete quantum Darwinism. At the same time we relate this ability to how non-Markovian the system dynamics is, based on the interpretation that non-Markovian dynamics is associated with backflow of information from environment to system, thus spoiling the information transfer needed for Darwinism. Finally, we explore mixing of bath registers by allowing a small interaction among them, finding that this spoils the stored information as previously found in the literature.

Molecular mechanisms underlying formation of long-term reward memories and extinction memories in the honeybee (Apis mellifera)

PubMed Central

2014-01-01

The honeybee (Apis mellifera) has long served as an invertebrate model organism for reward learning and memory research. Its capacity for learning and memory formation is rooted in the ecological need to efficiently collect nectar and pollen during summer to ensure survival of the hive during winter. Foraging bees learn to associate a flower's characteristic features with a reward in a way that resembles olfactory appetitive classical conditioning, a learning paradigm that is used to study mechanisms underlying learning and memory formation in the honeybee. Due to a plethora of studies on appetitive classical conditioning and phenomena related to it, the honeybee is one of the best characterized invertebrate model organisms from a learning psychological point of view. Moreover, classical conditioning and associated behavioral phenomena are surprisingly similar in honeybees and vertebrates, suggesting a convergence of underlying neuronal processes, including the molecular mechanisms that contribute to them. Here I review current thinking on the molecular mechanisms underlying long-term memory (LTM) formation in honeybees following classical conditioning and extinction, demonstrating that an in-depth analysis of the molecular mechanisms of classical conditioning in honeybees might add to our understanding of associative learning in honeybees and vertebrates. PMID:25225299

Quantum stochastic walks on networks for decision-making.

PubMed

Martínez-Martínez, Ismael; Sánchez-Burillo, Eduardo

2016-03-31

Recent experiments report violations of the classical law of total probability and incompatibility of certain mental representations when humans process and react to information. Evidence shows promise of a more general quantum theory providing a better explanation of the dynamics and structure of real decision-making processes than classical probability theory. Inspired by this, we show how the behavioral choice-probabilities can arise as the unique stationary distribution of quantum stochastic walkers on the classical network defined from Luce's response probabilities. This work is relevant because (i) we provide a very general framework integrating the positive characteristics of both quantum and classical approaches previously in confrontation, and (ii) we define a cognitive network which can be used to bring other connectivist approaches to decision-making into the quantum stochastic realm. We model the decision-maker as an open system in contact with her surrounding environment, and the time-length of the decision-making process reveals to be also a measure of the process' degree of interplay between the unitary and irreversible dynamics. Implementing quantum coherence on classical networks may be a door to better integrate human-like reasoning biases in stochastic models for decision-making.

Quantum stochastic walks on networks for decision-making

NASA Astrophysics Data System (ADS)

Martínez-Martínez, Ismael; Sánchez-Burillo, Eduardo

2016-03-01

Recent experiments report violations of the classical law of total probability and incompatibility of certain mental representations when humans process and react to information. Evidence shows promise of a more general quantum theory providing a better explanation of the dynamics and structure of real decision-making processes than classical probability theory. Inspired by this, we show how the behavioral choice-probabilities can arise as the unique stationary distribution of quantum stochastic walkers on the classical network defined from Luce’s response probabilities. This work is relevant because (i) we provide a very general framework integrating the positive characteristics of both quantum and classical approaches previously in confrontation, and (ii) we define a cognitive network which can be used to bring other connectivist approaches to decision-making into the quantum stochastic realm. We model the decision-maker as an open system in contact with her surrounding environment, and the time-length of the decision-making process reveals to be also a measure of the process’ degree of interplay between the unitary and irreversible dynamics. Implementing quantum coherence on classical networks may be a door to better integrate human-like reasoning biases in stochastic models for decision-making.

Quantum stochastic walks on networks for decision-making

PubMed Central

Martínez-Martínez, Ismael; Sánchez-Burillo, Eduardo

2016-01-01

Recent experiments report violations of the classical law of total probability and incompatibility of certain mental representations when humans process and react to information. Evidence shows promise of a more general quantum theory providing a better explanation of the dynamics and structure of real decision-making processes than classical probability theory. Inspired by this, we show how the behavioral choice-probabilities can arise as the unique stationary distribution of quantum stochastic walkers on the classical network defined from Luce’s response probabilities. This work is relevant because (i) we provide a very general framework integrating the positive characteristics of both quantum and classical approaches previously in confrontation, and (ii) we define a cognitive network which can be used to bring other connectivist approaches to decision-making into the quantum stochastic realm. We model the decision-maker as an open system in contact with her surrounding environment, and the time-length of the decision-making process reveals to be also a measure of the process’ degree of interplay between the unitary and irreversible dynamics. Implementing quantum coherence on classical networks may be a door to better integrate human-like reasoning biases in stochastic models for decision-making. PMID:27030372

Universal scaling for the quantum Ising chain with a classical impurity

NASA Astrophysics Data System (ADS)

Apollaro, Tony J. G.; Francica, Gianluca; Giuliano, Domenico; Falcone, Giovanni; Palma, G. Massimo; Plastina, Francesco

2017-10-01

We study finite-size scaling for the magnetic observables of an impurity residing at the end point of an open quantum Ising chain with transverse magnetic field, realized by locally rescaling the field by a factor μ ≠1 . In the homogeneous chain limit at μ =1 , we find the expected finite-size scaling for the longitudinal impurity magnetization, with no specific scaling for the transverse magnetization. At variance, in the classical impurity limit μ =0 , we recover finite scaling for the longitudinal magnetization, while the transverse one basically does not scale. We provide both analytic approximate expressions for the magnetization and the susceptibility as well as numerical evidences for the scaling behavior. At intermediate values of μ , finite-size scaling is violated, and we provide a possible explanation of this result in terms of the appearance of a second, impurity-related length scale. Finally, by going along the standard quantum-to-classical mapping between statistical models, we derive the classical counterpart of the quantum Ising chain with an end-point impurity as a classical Ising model on a square lattice wrapped on a half-infinite cylinder, with the links along the first circle modified as a function of μ .

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

Nomura, Yasunori; Salzetta, Nico; Sanches, Fabio

We study the Hilbert space structure of classical spacetimes under the assumption that entanglement in holographic theories determines semiclassical geometry. We show that this simple assumption has profound implications; for example, a superposition of classical spacetimes may lead to another classical spacetime. Despite its unconventional nature, this picture admits the standard interpretation of superpositions of well-defined semiclassical spacetimes in the limit that the number of holographic degrees of freedom becomes large. We illustrate these ideas using a model for the holographic theory of cosmological spacetimes.

Classical Physics and the Bounds of Quantum Correlations.

PubMed

Frustaglia, Diego; Baltanás, José P; Velázquez-Ahumada, María C; Fernández-Prieto, Armando; Lujambio, Aintzane; Losada, Vicente; Freire, Manuel J; Cabello, Adán

2016-06-24

A unifying principle explaining the numerical bounds of quantum correlations remains elusive, despite the efforts devoted to identifying it. Here, we show that these bounds are indeed not exclusive to quantum theory: for any abstract correlation scenario with compatible measurements, models based on classical waves produce probability distributions indistinguishable from those of quantum theory and, therefore, share the same bounds. We demonstrate this finding by implementing classical microwaves that propagate along meter-size transmission-line circuits and reproduce the probabilities of three emblematic quantum experiments. Our results show that the "quantum" bounds would also occur in a classical universe without quanta. The implications of this observation are discussed.

Dynamic optimization and its relation to classical and quantum constrained systems

NASA Astrophysics Data System (ADS)

Contreras, Mauricio; Pellicer, Rely; Villena, Marcelo

2017-08-01

We study the structure of a simple dynamic optimization problem consisting of one state and one control variable, from a physicist's point of view. By using an analogy to a physical model, we study this system in the classical and quantum frameworks. Classically, the dynamic optimization problem is equivalent to a classical mechanics constrained system, so we must use the Dirac method to analyze it in a correct way. We find that there are two second-class constraints in the model: one fix the momenta associated with the control variables, and the other is a reminder of the optimal control law. The dynamic evolution of this constrained system is given by the Dirac's bracket of the canonical variables with the Hamiltonian. This dynamic results to be identical to the unconstrained one given by the Pontryagin equations, which are the correct classical equations of motion for our physical optimization problem. In the same Pontryagin scheme, by imposing a closed-loop λ-strategy, the optimality condition for the action gives a consistency relation, which is associated to the Hamilton-Jacobi-Bellman equation of the dynamic programming method. A similar result is achieved by quantizing the classical model. By setting the wave function Ψ(x , t) =e iS(x , t) in the quantum Schrödinger equation, a non-linear partial equation is obtained for the S function. For the right-hand side quantization, this is the Hamilton-Jacobi-Bellman equation, when S(x , t) is identified with the optimal value function. Thus, the Hamilton-Jacobi-Bellman equation in Bellman's maximum principle, can be interpreted as the quantum approach of the optimization problem.

Quantum Vertex Model for Reversible Classical Computing

NASA Astrophysics Data System (ADS)

Chamon, Claudio; Mucciolo, Eduardo; Ruckenstein, Andrei; Yang, Zhicheng

We present a planar vertex model that encodes the result of a universal reversible classical computation in its ground state. The approach involves Boolean variables (spins) placed on links of a two-dimensional lattice, with vertices representing logic gates. Large short-ranged interactions between at most two spins implement the operation of each gate. The lattice is anisotropic with one direction corresponding to computational time, and with transverse boundaries storing the computation's input and output. The model displays no finite temperature phase transitions, including no glass transitions, independent of circuit. The computational complexity is encoded in the scaling of the relaxation rate into the ground state with the system size. We use thermal annealing and a novel and more efficient heuristic \\x9Dannealing with learning to study various computational problems. To explore faster relaxation routes, we construct an explicit mapping of the vertex model into the Chimera architecture of the D-Wave machine, initiating a novel approach to reversible classical computation based on quantum annealing.

A Cognitive Model Based on Neuromodulated Plasticity

PubMed Central

Ruan, Xiaogang

2016-01-01

Associative learning, including classical conditioning and operant conditioning, is regarded as the most fundamental type of learning for animals and human beings. Many models have been proposed surrounding classical conditioning or operant conditioning. However, a unified and integrated model to explain the two types of conditioning is much less studied. Here, a model based on neuromodulated synaptic plasticity is presented. The model is bioinspired including multistored memory module and simulated VTA dopaminergic neurons to produce reward signal. The synaptic weights are modified according to the reward signal, which simulates the change of associative strengths in associative learning. The experiment results in real robots prove the suitability and validity of the proposed model. PMID:27872638

A theoretical framework for constructing elastic/plastic constitutive models of triaxial tests

NASA Astrophysics Data System (ADS)

Collins, Ian F.; Hilder, Tamsyn

2002-11-01

Modern ideas of thermomechanics are used to develop families of models describing the elastic/plastic behaviour of cohesionless soils deforming under triaxial conditions. Once the form of the free energy and dissipation potential functions have been specified, the corresponding yield loci, flow rules, isotropic and kinematic hardening rules as well as the elasticity law are deduced in a systematic manner. The families contain the classical linear frictional (Coulomb type) models and the classical critical state models as special cases. The generalized models discussed here include non-associated flow rules, shear as well as volumetric hardening, anisotropic responses and rotational yield loci. The various parameters needed to describe the models can be interpreted in terms of ratio of the plastic work, which is dissipated, to that which is stored. Non-associated behaviour is found to occur whenever this division between dissipated and stored work is not equal. Micro-level interpretations of stored plastic work are discussed. The models automatically satisfy the laws of thermodynamics, and there is no need to invoke any stability postulates. Some classical forms of the peak-strength/dilatancy relationship are established theoretically. Some representative drained and undrained paths are computed.

Localization by bichromatic potentials versus Anderson localization

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

Albert, Mathias; Leboeuf, Patricio

The one-dimensional propagation of waves in a bichromatic potential may be modeled by the Aubry-Andre Hamiltonian. This, in turn, presents a localization transition that has been observed in recent experiments using ultracold atoms or light. It is shown here that, in contrast to the Anderson model, the localization mechanism has a classical origin, namely it is not due to a quantum suppression of a classically allowed transport process, but rather is produced by a trapping by the potential. Explicit comparisons with the Anderson model as well as with experiments are presented.

The Green’s functions for peridynamic non-local diffusion

PubMed Central

Wang, L. J.; Xu, J. F.

2016-01-01

In this work, we develop the Green’s function method for the solution of the peridynamic non-local diffusion model in which the spatial gradient of the generalized potential in the classical theory is replaced by an integral of a generalized response function in a horizon. We first show that the general solutions of the peridynamic non-local diffusion model can be expressed as functionals of the corresponding Green’s functions for point sources, along with volume constraints for non-local diffusion. Then, we obtain the Green’s functions by the Fourier transform method for unsteady and steady diffusions in infinite domains. We also demonstrate that the peridynamic non-local solutions converge to the classical differential solutions when the non-local length approaches zero. Finally, the peridynamic analytical solutions are applied to an infinite plate heated by a Gauss source, and the predicted variations of temperature are compared with the classical local solutions. The peridynamic non-local diffusion model predicts a lower rate of variation of the field quantities than that of the classical theory, which is consistent with experimental observations. The developed method is applicable to general diffusion-type problems. PMID:27713658

A Programming Language Supporting First-Class Parallel Environments

DTIC Science & Technology

1989-01-01

Symmetric Lisp later in the thesis. 1.5.1.2 Procedures as Data - Comparison with Lisp Classical Lisp[48, 54] has been altered and extended in many ways... manangement problems. A resource manager controls access to one or more resources shared by concurrently executing processes. Database transaction systems...symmetric languages are related to languages based on more classical models? 3. What are the kinds of uniformity that the symmetric model supports and what

Energy-Based Design of Reconfigurable Micro Air Vehicle (MAV) Flight Structures

DTIC Science & Technology

2014-02-01

plate bending element derived herein. The purpose of the six degree-of-freedom model was to accommodate in-plane and out-of-plane aerodynamic loading...combinations. The FE model was validated and the MATLAB implementation was verified with classical beam and plate solutions. A compliance minimization...formulation was not found among the finite element literature. Therefore a formulation of such a bending element was derived using classic Kirchoff plate

Estimation of the dynamics and rate of transmission of classical swine fever (hog cholera) in wild pigs.

PubMed Central

Hone, J.; Pech, R.; Yip, P.

1992-01-01

Infectious diseases establish in a population of wildlife hosts when the number of secondary infections is greater than or equal to one. To estimate whether establishment will occur requires extensive experience or a mathematical model of disease dynamics and estimates of the parameters of the disease model. The latter approach is explored here. Methods for estimating key model parameters, the transmission coefficient (beta) and the basic reproductive rate (RDRS), are described using classical swine fever (hog cholera) in wild pigs as an example. The tentative results indicate that an acute infection of classical swine fever will establish in a small population of wild pigs. Data required for estimation of disease transmission rates are reviewed and sources of bias and alternative methods discussed. A comprehensive evaluation of the biases and efficiencies of the methods is needed. PMID:1582476

{P}{T}-symmetric interpretation of the electromagnetic self-force

NASA Astrophysics Data System (ADS)

Bender, Carl M.; Gianfreda, Mariagiovanna

2015-08-01

In 1980 Englert examined the classic problem of the electromagnetic self-force on an oscillating charged particle. His approach, which was based on an earlier idea of Bateman, was to introduce a time-reversed (charge-conjugate) particle and to show that the two-particle system is Hamiltonian. Unfortunately, Englert’s model did not solve the problem of runaway modes, and the corresponding quantum theory had ghost states. It is shown here that Englert’s Hamiltonian is {P}{T} symmetric, and that the problems with his model arise because the {P}{T} symmetry is broken at both the classical and the quantum level. However, by allowing the charged particles to interact and by adjusting the coupling parameters to put the model into an unbroken {P}{T}-symmetric region, one eliminates the classical nonrelativistic runaway modes and obtains a corresponding nonrelativistic quantum system that is in equilibrium and ghost free.

Quantum Darwinism: Entanglement, branches, and the emergent classicality of redundantly stored quantum information

NASA Astrophysics Data System (ADS)

Blume-Kohout, Robin; Zurek, Wojciech H.

2006-06-01

We lay a comprehensive foundation for the study of redundant information storage in decoherence processes. Redundancy has been proposed as a prerequisite for objectivity, the defining property of classical objects. We consider two ensembles of states for a model universe consisting of one system and many environments: the first consisting of arbitrary states, and the second consisting of “singly branching” states consistent with a simple decoherence model. Typical states from the random ensemble do not store information about the system redundantly, but information stored in branching states has a redundancy proportional to the environment’s size. We compute the specific redundancy for a wide range of model universes, and fit the results to a simple first-principles theory. Our results show that the presence of redundancy divides information about the system into three parts: classical (redundant); purely quantum; and the borderline, undifferentiated or “nonredundant,” information.

Exactly solved models on planar graphs with vertices in {Z}^3

NASA Astrophysics Data System (ADS)

Kels, Andrew P.

2017-12-01

It is shown how exactly solved edge interaction models on the square lattice, may be extended onto more general planar graphs, with edges connecting a subset of next nearest neighbour vertices of {Z}3 . This is done by using local deformations of the square lattice, that arise through the use of the star-triangle relation. Similar to Baxter’s Z-invariance property, these local deformations leave the partition function invariant up to some simple factors coming from the star-triangle relation. The deformations used here extend the usual formulation of Z-invariance, by requiring the introduction of oriented rapidity lines which form directed closed paths in the rapidity graph of the model. The quasi-classical limit is also considered, in which case the deformations imply a classical Z-invariance property, as well as a related local closure relation, for the action functional of a system of classical discrete Laplace equations.

Quantum autoencoders for efficient compression of quantum data

NASA Astrophysics Data System (ADS)

Romero, Jonathan; Olson, Jonathan P.; Aspuru-Guzik, Alan

2017-12-01

Classical autoencoders are neural networks that can learn efficient low-dimensional representations of data in higher-dimensional space. The task of an autoencoder is, given an input x, to map x to a lower dimensional point y such that x can likely be recovered from y. The structure of the underlying autoencoder network can be chosen to represent the data on a smaller dimension, effectively compressing the input. Inspired by this idea, we introduce the model of a quantum autoencoder to perform similar tasks on quantum data. The quantum autoencoder is trained to compress a particular data set of quantum states, where a classical compression algorithm cannot be employed. The parameters of the quantum autoencoder are trained using classical optimization algorithms. We show an example of a simple programmable circuit that can be trained as an efficient autoencoder. We apply our model in the context of quantum simulation to compress ground states of the Hubbard model and molecular Hamiltonians.

Classical simulation of quantum error correction in a Fibonacci anyon code

NASA Astrophysics Data System (ADS)

Burton, Simon; Brell, Courtney G.; Flammia, Steven T.

2017-02-01

Classically simulating the dynamics of anyonic excitations in two-dimensional quantum systems is likely intractable in general because such dynamics are sufficient to implement universal quantum computation. However, processes of interest for the study of quantum error correction in anyon systems are typically drawn from a restricted class that displays significant structure over a wide range of system parameters. We exploit this structure to classically simulate, and thereby demonstrate the success of, an error-correction protocol for a quantum memory based on the universal Fibonacci anyon model. We numerically simulate a phenomenological model of the system and noise processes on lattice sizes of up to 128 ×128 sites, and find a lower bound on the error-correction threshold of approximately 0.125 errors per edge, which is comparable to those previously known for Abelian and (nonuniversal) non-Abelian anyon models.

Hypersurface-deformation algebroids and effective spacetime models

NASA Astrophysics Data System (ADS)

Bojowald, Martin; Büyükçam, Umut; Brahma, Suddhasattwa; D'Ambrosio, Fabio

2016-11-01

In canonical gravity, covariance is implemented by brackets of hypersurface-deformation generators forming a Lie algebroid. Lie-algebroid morphisms, therefore, allow one to relate different versions of the brackets that correspond to the same spacetime structure. An application to examples of modified brackets found mainly in models of loop quantum gravity can, in some cases, map the spacetime structure back to the classical Riemannian form after a field redefinition. For one type of quantum corrections (holonomies), signature change appears to be a generic feature of effective spacetime, and it is shown here to be a new quantum spacetime phenomenon which cannot be mapped to an equivalent classical structure. In low-curvature regimes, our constructions not only prove the existence of classical spacetime structures assumed elsewhere in models of loop quantum cosmology, they also show the existence of additional quantum corrections that have not always been included.

Intersubband surface plasmon polaritons in all-semiconductor planar plasmonic resonators

NASA Astrophysics Data System (ADS)

ZałuŻny, M.

2018-01-01

We theoretically discuss properties of intersubband surface plasmon polaritons (ISPPs) supported by the system consisting of a multiple quantum well (MQW) slab embedded into planar resonator with highly doped semiconducting claddings playing the role of cavity mirrors. Symmetric structures, where the MQW slab occupies the whole space between the claddings and asymmetric structures, where the MQW occupy only half of the space between mirrors, are considered. We focus mainly on the nearly degenerate structures where intersubband frequency is close to frequency of the surface plasmon of the mirrors. The ISPP characteristics are calculated numerically using a semiclassical approach based on the transfer matrix formalism and the effective-medium approximation. The claddings are described by the lossless Drude model. The possibility of engineering the dispersion of the ISPP branches is demonstrated. In particular, for certain parameters of the asymmetric structures we observe the formation of the multimode ISPP branches with two zero group velocity points. We show that the properties of the ISPP branches are reasonably well interpreted employing quasiparticle picture provided that the concept of the mode overlap factor is generalized, taking into account the dispersive character of the mirrors. In addition to this, we demonstrate that the lossless dispersion characteristics of the ISPP branches obtained in the paper are consistent with the angle-resolved reflection-absorption spectra of the GaAlAs-based realistic plasmonic resonators.

Nanoscale electron manipulation in metals with intense THz electric fields

NASA Astrophysics Data System (ADS)

Takeda, Jun; Yoshioka, Katsumasa; Minami, Yasuo; Katayama, Ikufumi

2018-03-01

Improved control over the electromagnetic properties of metals on a nanoscale is crucial for the development of next-generation nanoelectronics and plasmonic devices. Harnessing the terahertz (THz)-electric-field-induced nonlinearity for the motion of electrons is a promising method of manipulating the local electromagnetic properties of metals, while avoiding undesirable thermal effects and electronic transitions. In this review, we demonstrate the manipulation of electron delocalization in ultrathin gold (Au) films with nanostructures, by intense THz electric-field transients. On increasing the electric-field strength of the THz pulses, the transmittance in the THz-frequency region abruptly decreases around the percolation threshold. The observed THz-electric-field-induced nonlinearity is analysed, based on the Drude-Smith model. The results suggest that ultrafast electron delocalization occurs by electron tunnelling across the narrow insulating bridge between the Au nanostructures, without material breakdown. In order to quantitatively discuss the tunnelling process, we perform scanning tunnelling microscopy with carrier-envelope phase (CEP)-controlled single-cycle THz electric fields. By applying CEP-controlled THz electric fields to the 1 nm nanogap between a metal nanotip and graphite sample, many electrons could be coherently driven through the quantum tunnelling process, either from the nanotip to the sample or vice versa. The presented concept, namely, electron tunnelling mediated by CEP-controlled single-cycle THz electric fields, can facilitate the development of nanoscale electron manipulation, applicable to next-generation ultrafast nanoelectronics and plasmonic devices.

On the transmission of terahertz radiation through silicon-based structures

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

Persano, Anna, E-mail: anna.persano@le.imm.cnr.it; Francioso, Luca; Cola, Adriano

2014-07-28

We report on the transmission of a terahertz (THz) radiation through prototype structures based on a p-type silicon substrate. In particular, the bare substrate and progressively more complicated multilayer structures were investigated, allowing to address the effect on the transmission of different factors, such as the orientation of interdigitated contacts with respect to the polarized beam, the temperature, and the current flowing through a conductive SnO{sub 2} nanorods layer. A suitable experimental set-up was developed for the direct spectral measurement of transmission in the range of 0.75–1.1 THz at room and low temperatures. A simple Drude-Lorentz model was formulated, findingmore » a quantitative agreement with the experimental transmission spectrum of the bare substrate at room temperature. For the multilayer structures, the spectra variations observed with temperature are well accounted by the corresponding change of the mobility of holes in the silicon p-type substrate. The influence of the contact orientation is consistent with that of a polarizing metallic grating. Finally, Joule heating effects are observed in the spectra performed as a function of the current flowing through the SnO{sub 2} nanorods layer. The experimental results shown here, together with their theoretical interpretation, provide insights for the development of devices fabricated on conductive substrates aimed to absorb/modulate radiation in the THz range.« less

Effects of 200 keV Ar-ions irradiation on the structural and optical properties of reactively sputtered CrN films

NASA Astrophysics Data System (ADS)

Novaković, M.; Popović, M.; Zhang, K.; Rakočević, Z.; Bibić, N.

2016-12-01

Modification in structural and optical properties of chromium-nitride (CrN) films induced by argon ion irradiation and thermal annealings were investigated using various experimental techniques. CrN films deposited by d. c. reactive sputtering on Si substrate were implanted with 200 keV argon ions, at fluences of 5-20 × 1015 ions/cm2. As-implanted samples were then annealed in vacuum, for 2 h at 700 °C. Rutherford backscattering spectrometry, X-ray diffraction, cross-sectional (high-resolution) transmission electron microscopy and spectroscopic ellipsometry (SE) measurements were carried out in order to study structural and optical properties of the layers. After irradiation with 200 keV Ar ions a damaged surface layer of nanocrystalline structure was generated, which extended beyond the implantation profile, but left an undamaged bottom zone. Partial loss of columnar structure observed in implanted samples was recovered after annealing at 700 °C and CrN started to decompose to Cr2N. This layer geometry determined from transmission electron microscopy was inferred in the analysis of SE data using the combined Drude and Tauc-Lorentz model, and the variation of the optical bandgap was deduced. The results are discussed on the basis of the changes induced in the microstructure. It was found that the optical properties of the layers are strongly dependent on the defects' concentration of CrN.