NASA Technical Reports Server (NTRS)
Hoffman, David K.; Sharafeddin, Omar; Judson, Richard S.; Kouri, Donald J.
1990-01-01
The time-dependent form of the Lippmann-Schwinger integral equation is used as the basis of several new wave packet propagation schemes. These can be formulated in terms of either the time-dependent wave function or a time-dependent amplitude density. The latter is nonzero only in the region of configuratiaon space for which the potential is nonzero, thereby in principle obviating the necessity of large grids or the use of complex absorbing potentials when resonances cause long collision times (leading, consequently, to long propagation times). Transition amplitudes are obtained in terms of Fourier transforms of the amplitude density from the time to the energy domain. The approach is illustrated by an application to a standard potential scattering model problem where, as in previous studies, the action of the kinetic energy operator is evaluated by fast Fourier transform (FFT) techniques.
Lehtovaara, Lauri; Havu, Ville; Puska, Martti
2011-10-21
We present an all-electron method for time-dependent density functional theory which employs hierarchical nonuniform finite-element bases and the time-propagation approach. The method is capable of treating linear and nonlinear response of valence and core electrons to an external field. We also introduce (i) a preconditioner for the propagation equation, (ii) a stable way to implement absorbing boundary conditions, and (iii) a new kind of absorbing boundary condition inspired by perfectly matched layers. PMID:22029294
NASA Astrophysics Data System (ADS)
Steinke, I.; Hoose, C.; Möhler, O.; Connolly, P.; Leisner, T.
2015-04-01
Deposition nucleation experiments with Arizona Test Dust (ATD) as a surrogate for mineral dusts were conducted at the AIDA cloud chamber at temperatures between 220 and 250 K. The influence of the aerosol size distribution and the cooling rate on the ice nucleation efficiencies was investigated. Ice nucleation active surface site (INAS) densities were calculated to quantify the ice nucleation efficiency as a function of temperature, humidity and the aerosol surface area concentration. Additionally, a contact angle parameterization according to classical nucleation theory was fitted to the experimental data in order to relate the ice nucleation efficiencies to contact angle distributions. From this study it can be concluded that the INAS density formulation is a very useful tool to describe the temperature- and humidity-dependent ice nucleation efficiency of ATD particles. Deposition nucleation on ATD particles can be described by a temperature- and relative-humidity-dependent INAS density function ns(T, Sice) with ns(xtherm) = 1.88 ×105 · exp(0.2659 · xtherm) [m-2] , (1) where the temperature- and saturation-dependent function xtherm is defined as xtherm = -(T-273.2)+(Sice-1) ×100, (2) with the saturation ratio with respect to ice Sice >1 and within a temperature range between 226 and 250 K. For lower temperatures, xtherm deviates from a linear behavior with temperature and relative humidity over ice. Also, two different approaches for describing the time dependence of deposition nucleation initiated by ATD particles are proposed. Box model estimates suggest that the time-dependent contribution is only relevant for small cooling rates and low number fractions of ice-active particles.
Size dependence of yield strength simulated by a dislocation-density function dynamics approach
NASA Astrophysics Data System (ADS)
Leung, P. S. S.; Leung, H. S.; Cheng, B.; Ngan, A. H. W.
2015-04-01
The size dependence of the strength of nano- and micron-sized crystals is studied using a new simulation approach in which the dynamics of the density functions of dislocations are modeled. Since any quantity of dislocations can be represented by a density, this approach can handle large systems containing large quantities of dislocations, which may handicap discrete dislocation dynamics schemes due to the excessive computation time involved. For this reason, pillar sizes spanning a large range, from the sub-micron to micron regimes, can be simulated. The simulation results reveal the power-law relationship between strength and specimen size up to a certain size, beyond which the strength varies much more slowly with size. For specimens smaller than ∼4000b, their strength is found to be controlled by the dislocation depletion condition, in which the total dislocation density remains almost constant throughout the loading process. In specimens larger than ∼4000b, the initial dislocation distribution is of critical importance since the presence of dislocation entanglements is found to obstruct deformation in the neighboring regions within a distance of ∼2000b. This length scale suggests that the effects of dense dislocation clusters are greater in intermediate-sized specimens (e.g. 4000b and 8000b) than in larger specimens (e.g. 16 000b), according to the weakest-link concept.
Harbola, Upendra; Mukamel, Shaul
2004-11-01
Electrostatic and dispersive interactions of polarizable molecules are expressed in terms of generalized (nonretarded) charge-density response functions of the isolated molecules, which in turn are expanded using the collective electronic oscillator (CEO) eigenmodes of linearized time-dependent density-functional theory. Closed expressions for the intermolecular energy are derived to sixth order in charge fluctuation amplitudes.
A consumer-resource approach to the density-dependent population dynamics of mutualism
Holland, J. Nathaniel; DeAngelis, Donald L.
2010-01-01
Like predation and competition, mutualism is now recognized as a consumer resource (C-R) interaction, including, in particular, bi-directional (e.g., coral, plant- mycorrhizae) and uni-directional (e.g., ant-plant defense, plant-pollinator) C-R mutualisms. Here, we develop general theory for the density-dependent population dynamics of mutualism based on the C-R mechanism of interspecific interaction. To test the influence of C-R interactions on the dynamics and stability of bi- and uni-directional C-R mutualisms, we developed simple models that link consumer functional response of one mutualistic species with the resources supplied by another. Phase-plane analyses show that the ecological dynamics of C-R mutualisms are stable in general. Most transient behavior leads to an equilibrium of mutualistic coexistence, at which both species densities are greater than in the absence of interactions. However, due to the basic nature of C-R interactions, certain density-dependent conditions can lead to C-R dynamics characteristic of predator-prey interactions, in which one species overexploits and causes the other to go extinct. Consistent with empirical phenomena, these results suggest that the C-R interaction can provide a broad mechanism for understanding density-dependent population dynamics of mutualism. By unifying predation, competition, and mutualism under the common ecological framework of consumer-resource theory, we may also gain a better understanding of the universal features of interspecific interactions in general.
Sampling variability and estimates of density dependence: a composite-likelihood approach.
Lele, Subhash R
2006-01-01
It is well known that sampling variability, if not properly taken into account, affects various ecologically important analyses. Statistical inference for stochastic population dynamics models is difficult when, in addition to the process error, there is also sampling error. The standard maximum-likelihood approach suffers from large computational burden. In this paper, I discuss an application of the composite-likelihood method for estimation of the parameters of the Gompertz model in the presence of sampling variability. The main advantage of the method of composite likelihood is that it reduces the computational burden substantially with little loss of statistical efficiency. Missing observations are a common problem with many ecological time series. The method of composite likelihood can accommodate missing observations in a straightforward fashion. Environmental conditions also affect the parameters of stochastic population dynamics models. This method is shown to handle such nonstationary population dynamics processes as well. Many ecological time series are short, and statistical inferences based on such short time series tend to be less precise. However, spatial replications of short time series provide an opportunity to increase the effective sample size. Application of likelihood-based methods for spatial time-series data for population dynamics models is computationally prohibitive. The method of composite likelihood is shown to have significantly less computational burden, making it possible to analyze large spatial time-series data. After discussing the methodology in general terms, I illustrate its use by analyzing a time series of counts of American Redstart (Setophaga ruticilla) from the Breeding Bird Survey data, San Joaquin kit fox (Vulpes macrotis mutica) population abundance data, and spatial time series of Bull trout (Salvelinus confluentus) redds count data. PMID:16634310
Zhang, Xing; Herbert, John M.
2015-02-14
We revisit the formalism for analytic derivative couplings between excited states in time-dependent density functional theory (TDDFT). We derive and implement these couplings using quadratic response theory, then numerically compare this response-theory formulation to couplings implemented previously based on a pseudo-wavefunction formalism and direct differentiation of the Kohn-Sham determinant. Numerical results, including comparison to full configuration interaction calculations, suggest that the two approaches perform equally well for many molecular systems, provided that the underlying DFT method affords accurate potential energy surfaces. The response contributions are found to be important for certain systems with high symmetry, but can be calculated with only a moderate increase in computational cost beyond what is required for the pseudo-wavefunction approach. In the case of spin-flip TDDFT, we provide a formal proof that the derivative couplings obtained using response theory are identical to those obtained from the pseudo-wavefunction formulation, which validates our previous implementation based on the latter formalism.
NASA Astrophysics Data System (ADS)
Grüning, M.; Sangalli, D.; Attaccalite, C.
2016-07-01
In the presence of a (time-dependent) macroscopic electric field the electron dynamics of dielectrics cannot be described by the time-dependent density only. We present a real-time formalism that has the density and the macroscopic polarization P as key quantities. We show that a simple local function of P already captures long-range correlation in linear and nonlinear optical response functions. Specifically, after detailing the numerical implementation, we examine the optical absorption, the second- and third-harmonic generation of bulk Si, GaAs, AlAs, and CdTe, at different levels of approximation. We highlight links with ultranonlocal exchange-correlation functional approximations proposed within a linear response time-dependent density functional theory framework.
NASA Astrophysics Data System (ADS)
Liu, Jie; Liang, WanZhen
2011-11-01
The paper presents the formalism, implementation, and performance of the analytical approach for the excited-state Hessian in the time-dependent density functional theory (TDDFT) that extends our previous work [J. Liu and W. Z. Liang, J. Chem. Phys. 135, 014113 (2011)] on the analytical Hessian in TDDFT within Tamm-Dancoff approximation (TDA) to full TDDFT. In contrast to TDA-TDDFT, an appreciable advantage of full TDDFT is that it maintains the oscillator strength sum rule, and therefore yields more precise results for the oscillator strength and other related physical quantities. For the excited-state harmonic vibrational frequency calculation, however, full TDDFT does not seem to be advantageous since the numerical tests demonstrate that the accuracy of TDDFT with and without TDA are comparable to each other. As a common practice, the computed harmonic vibrational frequencies are scaled by a suitable scale factor to yield good agreement with the experimental fundamental frequencies. Here we apply both the optimized ground-state and excited-state scale factors to scale the calculated excited-state harmonic frequencies and find that the scaling decreases the root-mean-square errors. The optimized scale factors derived from the excited-state calculations are slightly smaller than those from the ground-state calculations.
Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko; Rubio, Angel
2015-01-01
The density-functional approach to quantum electrodynamics extends traditional density-functional theory and opens the possibility to describe electron–photon interactions in terms of effective Kohn–Sham potentials. In this work, we numerically construct the exact electron–photon Kohn–Sham potentials for a prototype system that consists of a trapped electron coupled to a quantized electromagnetic mode in an optical high-Q cavity. Although the effective current that acts on the photons is known explicitly, the exact effective potential that describes the forces exerted by the photons on the electrons is obtained from a fixed-point inversion scheme. This procedure allows us to uncover important beyond-mean-field features of the effective potential that mark the breakdown of classical light–matter interactions. We observe peak and step structures in the effective potentials, which can be attributed solely to the quantum nature of light; i.e., they are real-space signatures of the photons. Our findings show how the ubiquitous dipole interaction with a classical electromagnetic field has to be modified in real space to take the quantum nature of the electromagnetic field fully into account. PMID:26627715
Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko; Rubio, Angel
2015-12-15
The density-functional approach to quantum electrodynamics extends traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we numerically construct the exact electron-photon Kohn-Sham potentials for a prototype system that consists of a trapped electron coupled to a quantized electromagnetic mode in an optical high-Q cavity. Although the effective current that acts on the photons is known explicitly, the exact effective potential that describes the forces exerted by the photons on the electrons is obtained from a fixed-point inversion scheme. This procedure allows us to uncover important beyond-mean-field features of the effective potential that mark the breakdown of classical light-matter interactions. We observe peak and step structures in the effective potentials, which can be attributed solely to the quantum nature of light; i.e., they are real-space signatures of the photons. Our findings show how the ubiquitous dipole interaction with a classical electromagnetic field has to be modified in real space to take the quantum nature of the electromagnetic field fully into account. PMID:26627715
NASA Astrophysics Data System (ADS)
Rüger, Robert; van Lenthe, Erik; Heine, Thomas; Visscher, Lucas
2016-05-01
We propose a new method of calculating electronically excited states that combines a density functional theory based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method termed time-dependent density functional theory TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements. We show that the new method yields UV/Vis absorption spectra that are in excellent agreement with computationally much more expensive TD-DFT calculations. Errors in vertical excitation energies are reduced by a factor of two compared to TD-DFTB.
Rüger, Robert; van Lenthe, Erik; Heine, Thomas; Visscher, Lucas
2016-05-14
We propose a new method of calculating electronically excited states that combines a density functional theory based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method termed time-dependent density functional theory TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements. We show that the new method yields UV/Vis absorption spectra that are in excellent agreement with computationally much more expensive TD-DFT calculations. Errors in vertical excitation energies are reduced by a factor of two compared to TD-DFTB. PMID:27179467
Density-dependent covariant energy density functionals
Lalazissis, G. A.
2012-10-20
Relativistic nuclear energy density functionals are applied to the description of a variety of nuclear structure phenomena at and away fromstability line. Isoscalar monopole, isovector dipole and isoscalar quadrupole giant resonances are calculated using fully self-consistent relativistic quasiparticle randomphase approximation, based on the relativistic Hartree-Bogoliubovmodel. The impact of pairing correlations on the fission barriers in heavy and superheavy nuclei is examined. The role of pion in constructing desnity functionals is also investigated.
Ziegler, Tom; Seth, Michael; Krykunov, Mykhaylo; Autschbach, Jochen; Wang, Fan
2009-04-21
It is shown that it is possible to derive the basic eigenvalue equation of adiabatic time-dependent density functional theory within the Tamm-Dancoff approximation (TD-DFT/TD) from a variational principle. The variational principle is applied to the regular Kohn-Sham formulation of DFT energy expression for a single Slater determinant and leads to the same energy spectrum as TD-DFT/TD. It is further shown that this variational approach affords the same electric and magnetic transition moments as TD-DFT/TD. The variational scheme can also be applied without the Tamm-Dancoff approximation. Practical implementations of TD-DFT are limited to second order response theory which introduces errors in transition energies for charge transfer and Rydberg excitations. It is indicated that higher order terms can be incorporated into the variational approach. It is also discussed how the current variational method is related to traditional DFT schemes based on variational principles such as DeltaSCF-DFT, and how they can be combined. PMID:19388731
Pseudospectral time-dependent density functional theory
NASA Astrophysics Data System (ADS)
Ko, Chaehyuk; Malick, David K.; Braden, Dale A.; Friesner, Richard A.; Martínez, Todd J.
2008-03-01
Time-dependent density functional theory (TDDFT) is implemented within the Tamm-Dancoff approximation (TDA) using a pseudospectral approach to evaluate two-electron repulsion integrals. The pseudospectral approximation uses a split representation with both spectral basis functions and a physical space grid to achieve a reduction in the scaling behavior of electronic structure methods. We demonstrate here that exceptionally sparse grids may be used in the excitation energy calculation, following earlier work employing the pseudospectral approximation for determining correlation energies in wavefunction-based methods with similar conclusions. The pseudospectral TDA-TDDFT method is shown to be up to ten times faster than a conventional algorithm for hybrid functionals without sacrificing chemical accuracy.
Density-dependent adjustment of inducible defenses
Tollrian, Ralph; Duggen, Sonja; Weiss, Linda C.; Laforsch, Christian; Kopp, Michael
2015-01-01
Predation is a major factor driving evolution, and organisms have evolved adaptations increasing their survival chances. However, most defenses incur trade-offs between benefits and costs. Many organisms save costs by employing inducible defenses as responses to fluctuating predation risk. The level of defense often increases with predator densities. However, individual predation risk should not only depend on predator density but also on the density of conspecifics. If the predator has a saturating functional response one would predict a negative correlation between prey density and individual predation risk and hence defense expression. Here, we tested this hypothesis using six model systems, covering a taxonomic range from protozoa to rotifers and crustaceans. In all six systems, we found that the level of defense expression increased with predator density but decreased with prey density. In one of our systems, i.e. in Daphnia, we further show that the response to prey density is triggered by a chemical cue released by conspecifics and congeners. Our results indicate that organisms adjust the degree of defense to the acute predation risk, rather than merely to predators’ densities. Our study suggests that density-dependent defense expression reflects accurate predation-risk assessment and is a general principle in many inducible-defense systems. PMID:26235428
Local density dependent potential for compressible mesoparticles
NASA Astrophysics Data System (ADS)
Faure, Gérôme; Maillet, Jean-Bernard; Stoltz, Gabriel
2014-03-01
This work proposes a coarse grained description of molecular systems based on mesoparticles representing several molecules, where interactions between mesoparticles are modelled by an interparticle potential of molecular type. Since strong non-equilibrium situations over a wide range of pressure and density are targeted, the internal compressibility of the mesoparticles has to be considered. This is done by introducing a dependence of the potential on the local environment of the mesoparticles. To define local densities, we resort to a three-dimensional Voronoi tessellation instead of standard local, spherical averages. As an example, a local density dependent potential is fitted to reproduce the Hugoniot curve of a model of nitromethane over a large range of pressures and densities.
Density dependence: an ecological Tower of Babel.
Herrando-Pérez, Salvador; Delean, Steven; Brook, Barry W; Bradshaw, Corey J A
2012-11-01
The concept of density dependence represents the effect of changing population size on demographic rates and captures the demographic role of social and trophic mechanisms (e.g. competition, cooperation, parasitism or predation). Ecologists have coined more than 60 terms to denote different statistical and semantic properties of this concept, resulting in a formidable lexicon of synonymies and polysemies. We have examined the vocabulary of density dependence used in the modern ecological literature from the foundational lexicon developed by Smith, Allee, Haldane, Neave and Varley. A few simple rules suffice to abate terminological inconsistency and to enhance the biological meaning of this important concept. Correct citation of original references by ecologists and research journals could ameliorate terminological standards in our discipline and avoid linguistic confusion of mathematically and theoretically complex patterns. PMID:22648068
The computational foundations of time dependent density functional theory
NASA Astrophysics Data System (ADS)
Whitfield, James
2014-03-01
The mathematical foundations of TDDFT are established through the formal existence of a fictitious non-interacting system (known as the Kohn-Sham system), which can reproduce the one-electron reduced probability density of the actual system. We build upon these works and show that on the interior of the domain of existence, the Kohn-Sham system can be efficiently obtained given the time-dependent density. Since a quantum computer can efficiently produce such time-dependent densities, we present a polynomial time quantum algorithm to generate the time-dependent Kohn-Sham potential with controllable error bounds. Further, we find that systems do not immediately become non-representable but rather become ill-representable as one approaches this boundary. A representability parameter is defined in our work which quantifies the distance to the boundary of representability and the computational difficulty of finding the Kohn-Sham system.
Sublinear scaling for time-dependent stochastic density functional theory
Gao, Yi; Neuhauser, Daniel; Baer, Roi; Rabani, Eran
2015-01-21
A stochastic approach to time-dependent density functional theory is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves time-propagation of a small set of stochastic orbitals which are first projected on the occupied space and then propagated in time according to the time-dependent Kohn-Sham equations. The evolving electron density is exactly represented when the number of random orbitals is infinite, but even a small number (≈16) of such orbitals is enough to obtain meaningful results for absorption spectrum and the RPA correlation energy per electron. We implement the approach for silicon nanocrystals using real-space grids and find that the overall scaling of the algorithm is sublinear with computational time and memory.
An approach to fast fits of the unintegrated gluon density
Knutsson, Albert; Bacchetta, Alessandro; Kutak, Krzyzstof; Jung, Hannes
2009-01-01
An approach to fast fits of the unintegrated gluon density has been developed and used to determine the unintegrated gluon density by fits to deep inelastic scatting di-jet data from HERA. The fitting method is based on the determination of the parameter dependence by help of interpolating between grid points in the parameter-observable space before the actual fit is performed.
Selective fishing induces density-dependent growth.
Svedäng, Henrik; Hornborg, Sara
2014-01-01
Over the last decades, views on fisheries management have oscillated between alarm and trust in management progress. The predominant policy for remedying the world fishing crisis aims at maximum sustainable yield (MSY) by adjusting gear selectivity and fishing effort. Here we report a case study on how striving for higher yields from the Eastern Baltic cod stock by increasing selectivity has become exceedingly detrimental for its productivity. Although there is a successive increase in numbers of undersized fish, growth potential is severely reduced, and fishing mortality in fishable size has increased. Once density-dependent growth is introduced, the process is self-enforcing as long as the recruitment remains stable. Our findings suggest that policies focusing on maximum yield while targeting greater sizes are risky and should instead prioritize catch rates over yield. Disregarding the underlying population structure may jeopardize stock productivity, with dire consequences for the fishing industry and ecosystem structure and function. PMID:24920387
Ohlberger, Jan; Rogers, Lauren A.; Stenseth, Nils Chr.
2014-01-01
A persistent debate in population ecology concerns the relative importance of environmental stochasticity and density dependence in determining variability in adult year-class strength, which contributes to future reproduction as well as potential yield in exploited populations. Apart from the strength of the processes, the timing of density regulation may affect how stochastic variation, for instance through climate, translates into changes in adult abundance. In this study, we develop a life-cycle model for the population dynamics of a large marine fish population, Northeast Arctic cod, to disentangle the effects of density-independent and density-dependent processes on early life-stages, and to quantify the strength of compensatory density dependence in the population. The model incorporates information from scientific surveys and commercial harvest, and dynamically links multiple effects of intrinsic and extrinsic factors on all life-stages, from eggs to spawners. Using a state-space approach we account for observation error and stochasticity in the population dynamics. Our findings highlight the importance of density-dependent survival in juveniles, indicating that this period of the life cycle largely determines the compensatory capacity of the population. Density regulation at the juvenile life-stage dampens the impact of stochastic processes operating earlier in life such as environmental impacts on the production of eggs and climate-dependent survival of larvae. The timing of stochastic versus regulatory processes thus plays a crucial role in determining variability in adult abundance. Quantifying the contribution of environmental stochasticity and compensatory mechanisms in determining population abundance is essential for assessing population responses to climate change and exploitation by humans. PMID:24893001
Ohlberger, Jan; Rogers, Lauren A; Stenseth, Nils Chr
2014-01-01
A persistent debate in population ecology concerns the relative importance of environmental stochasticity and density dependence in determining variability in adult year-class strength, which contributes to future reproduction as well as potential yield in exploited populations. Apart from the strength of the processes, the timing of density regulation may affect how stochastic variation, for instance through climate, translates into changes in adult abundance. In this study, we develop a life-cycle model for the population dynamics of a large marine fish population, Northeast Arctic cod, to disentangle the effects of density-independent and density-dependent processes on early life-stages, and to quantify the strength of compensatory density dependence in the population. The model incorporates information from scientific surveys and commercial harvest, and dynamically links multiple effects of intrinsic and extrinsic factors on all life-stages, from eggs to spawners. Using a state-space approach we account for observation error and stochasticity in the population dynamics. Our findings highlight the importance of density-dependent survival in juveniles, indicating that this period of the life cycle largely determines the compensatory capacity of the population. Density regulation at the juvenile life-stage dampens the impact of stochastic processes operating earlier in life such as environmental impacts on the production of eggs and climate-dependent survival of larvae. The timing of stochastic versus regulatory processes thus plays a crucial role in determining variability in adult abundance. Quantifying the contribution of environmental stochasticity and compensatory mechanisms in determining population abundance is essential for assessing population responses to climate change and exploitation by humans. PMID:24893001
NASA Astrophysics Data System (ADS)
Iakovlev, Anton; Bedrov, Dmitry; Müller, Marcus
2015-12-01
Motivated by growing interest in interfacial properties of liquid mercury we investigate by atomistic Molecular Dynamics simulation the ability of density-independent, empiric density-dependent, and recently proposed embedded-atom force fields to predict the surface tension and coexistence density of liquid mercury at room temperature, 293 K. The effect of the density dependence of the studied models on the liquid-vapor coexistence and surface tension is discussed in detail and our results are corroborated by Monte Carlo simulations and semi-analytic liquid-state theory. The latter approach is particularly useful to identify and rationalize artifacts that arise from an ad-hoc generalization of density-independent potentials by introducing density-dependent coefficients. In view of computational efficiency and thermodynamic robustness of density-independent model we optimize its functional form to obtain higher surface tension values in order to improve agreement with experiment.
Statistical approach to nuclear level density
Sen'kov, R. A.; Horoi, M.; Zelevinsky, V. G.
2014-10-15
We discuss the level density in a finite many-body system with strong interaction between the constituents. Our primary object of applications is the atomic nucleus but the same techniques can be applied to other mesoscopic systems. We calculate and compare nuclear level densities for given quantum numbers obtained by different methods, such as nuclear shell model (the most successful microscopic approach), our main instrument - moments method (statistical approach), and Fermi-gas model; the calculation with the moments method can use any shell-model Hamiltonian excluding the spurious states of the center-of-mass motion. Our goal is to investigate statistical properties of nuclear level density, define its phenomenological parameters, and offer an affordable and reliable way of calculation.
Nuclear level density: Shell-model approach
NASA Astrophysics Data System (ADS)
Sen'kov, Roman; Zelevinsky, Vladimir
2016-06-01
Knowledge of the nuclear level density is necessary for understanding various reactions, including those in the stellar environment. Usually the combinatorics of a Fermi gas plus pairing is used for finding the level density. Recently a practical algorithm avoiding diagonalization of huge matrices was developed for calculating the density of many-body nuclear energy levels with certain quantum numbers for a full shell-model Hamiltonian. The underlying physics is that of quantum chaos and intrinsic thermalization in a closed system of interacting particles. We briefly explain this algorithm and, when possible, demonstrate the agreement of the results with those derived from exact diagonalization. The resulting level density is much smoother than that coming from conventional mean-field combinatorics. We study the role of various components of residual interactions in the process of thermalization, stressing the influence of incoherent collision-like processes. The shell-model results for the traditionally used parameters are also compared with standard phenomenological approaches.
THE DEPENDENCE OF STAR FORMATION EFFICIENCY ON GAS SURFACE DENSITY
Burkert, Andreas; Hartmann, Lee E-mail: lhartm@umich.edu
2013-08-10
Studies by Lada et al. and Heiderman et al. have suggested that star formation mostly occurs above a threshold in gas surface density {Sigma} of {Sigma}{sub c} {approx} 120 M{sub Sun} pc{sup -2} (A{sub K} {approx} 0.8). Heiderman et al. infer a threshold by combining low-mass star-forming regions, which show a steep increase in the star formation rate per unit area {Sigma}{sub SFR} with increasing {Sigma}, and massive cores forming luminous stars which show a linear relation. We argue that these observations do not require a particular density threshold. The steep dependence of {Sigma}{sub SFR}, approaching unity at protostellar core densities, is a natural result of the increasing importance of self-gravity at high densities along with the corresponding decrease in evolutionary timescales. The linear behavior of {Sigma}{sub SFR} versus {Sigma} in massive cores is consistent with probing dense gas in gravitational collapse, forming stars at a characteristic free-fall timescale given by the use of a particular molecular tracer. The low-mass and high-mass regions show different correlations between gas surface density and the area A spanned at that density, with A {approx} {Sigma}{sup -3} for low-mass regions and A {approx} {Sigma}{sup -1} for the massive cores; this difference, along with the use of differing techniques to measure gas surface density and star formation, suggests that connecting the low-mass regions with massive cores is problematic. We show that the approximately linear relationship between dense gas mass and stellar mass used by Lada et al. similarly does not demand a particular threshold for star formation and requires continuing formation of dense gas. Our results are consistent with molecular clouds forming by galactic hydrodynamic flows with subsequent gravitational collapse.
Dependence of quartz wettability on fluid density
NASA Astrophysics Data System (ADS)
Al-Yaseri, Ahmed Zarzor; Roshan, Hamid; Lebedev, Maxim; Barifcani, Ahmed; Iglauer, Stefan
2016-04-01
Wettability is one of the most important parameters in multiphase flow through porous rocks. However, experimental measurements or theoretical predictions are difficult and open to large uncertainty. In this work we demonstrate that gas densities (which are much simpler to determine than wettability and typically well known) correlate remarkably well with wettability. This insight can significantly improve wettability predictions, thus derisking subsurface operations (e.g., CO2 geostorage or hydrocarbon recovery), and significantly enhance fundamental understanding of natural geological processes.
Density dependence of signal detection in radiographs.
Burgess, A E; Humphrey, K
1981-01-01
We report results of the variation of signal detectability with radiographic film density for Lanex screens and four different x-ray films. We found that maximum signal detectability occurs near (but not precisely at) the maximum slope of the characteristic curve. We interpret our results using a model that includes film gamma quantum noise, film granularity, and an intrinsic observer contrast threshold. PMID:7290017
Alternative Approaches to High Energy Density Fusion
NASA Astrophysics Data System (ADS)
Hammer, J.
2016-03-01
This paper explores selected approaches to High Energy Density (HED) fusion, beginning with discussion of ignition requirements at the National Ignition Facility (NIF). The needed improvements to achieve ignition are closely tied to the ability to concentrate energy in the implosion, manifested in the stagnation pressure, Pstag . The energy that must be assembled in the imploded state to ignite varies roughly as Pstag -2, so among other requirements, there is a premium on reaching higher Pstag to achieve ignition with the available laser energy. The U.S. inertial confinement fusion program (ICF) is pursuing higher Pstag on NIF through improvements to capsule stability and symmetry. One can argue that recent experiments place an approximate upper bound on the ultimate ignition energy requirement. Scaling the implosions consistently in spatial, temporal and energy scales shows that implosions of the demonstrated quality ignite robustly at 9-15 times the current energy of NIF. While lasers are unlikely to reach that bounding energy, it appears that pulsed-power sources could plausibly do so, giving a range of paths forward for ICF depending on success in improving energy concentration. In this paper, I show the scaling arguments then discuss topics from my own involvement in HED fusion. The recent Viewfactor experiments at NIF have shed light on both the observed capsule drive deficit and errors in the detailed modelling of hohlraums. The latter could be important factors in the inability to achieve the needed symmetry and energy concentration. The paper then recounts earlier work in Fast Ignition and the uses of pulsed- power for HED and fusion applications. It concludes with a description of a method for improving pulsed-power driven hohlraums that could potentially provide a factor of 10 in energy at NIF-like drive conditions and reach the energy bound for indirect drive ICF.
Ziegler, Tom; Krykunov, Mykhaylo; Autschbach, Jochen
2014-09-01
The random phase approximation (RPA) equation of adiabatic time dependent density functional ground state response theory (ATDDFT) has been used extensively in studies of excited states. It extracts information about excited states from frequency dependent ground state response properties and avoids, thus, in an elegant way, direct Kohn-Sham calculations on excited states in accordance with the status of DFT as a ground state theory. Thus, excitation energies can be found as resonance poles of frequency dependent ground state polarizability from the eigenvalues of the RPA equation. ATDDFT is approximate in that it makes use of a frequency independent energy kernel derived from the ground state functional. It is shown in this study that one can derive the RPA equation of ATDDFT from a purely variational approach in which stationary states above the ground state are located using our constricted variational DFT (CV-DFT) method and the ground state functional. Thus, locating stationary states above the ground state due to one-electron excitations with a ground state functional is completely equivalent to solving the RPA equation of TDDFT employing the same functional. The present study is an extension of a previous work in which we demonstrated the equivalence between ATDDFT and CV-DFT within the Tamm-Dancoff approximation. PMID:26588541
Density-Dependent Growth in Invasive Lionfish (Pterois volitans)
Benkwitt, Cassandra E.
2013-01-01
Direct demographic density dependence is necessary for population regulation and is a central concept in ecology, yet has not been studied in many invasive species, including any invasive marine fish. The red lionfish (Pterois volitans) is an invasive predatory marine fish that is undergoing exponential population growth throughout the tropical western Atlantic. Invasive lionfish threaten coral-reef ecosystems, but there is currently no evidence of any natural population control. Therefore, a manipulative field experiment was conducted to test for density dependence in lionfish. Juvenile lionfish densities were adjusted on small reefs and several demographic rates (growth, recruitment, immigration, and loss) were measured throughout an 8-week period. Invasive lionfish exhibited direct density dependence in individual growth rates, as lionfish grew slower at higher densities throughout the study. Individual growth in length declined linearly with increasing lionfish density, while growth in mass declined exponentially with increasing density. There was no evidence, however, for density dependence in recruitment, immigration, or loss (mortality plus emigration) of invasive lionfish. The observed density-dependent growth rates may have implications for which native species are susceptible to lionfish predation, as the size and type of prey that lionfish consume is directly related to their body size. The absence of density-dependent loss, however, contrasts with many native coral-reef fish species and suggests that for the foreseeable future manual removals may be the only effective local control of this invasion. PMID:23825604
Density-dependent growth in invasive Lionfish (Pterois volitans).
Benkwitt, Cassandra E
2013-01-01
Direct demographic density dependence is necessary for population regulation and is a central concept in ecology, yet has not been studied in many invasive species, including any invasive marine fish. The red lionfish (Pterois volitans) is an invasive predatory marine fish that is undergoing exponential population growth throughout the tropical western Atlantic. Invasive lionfish threaten coral-reef ecosystems, but there is currently no evidence of any natural population control. Therefore, a manipulative field experiment was conducted to test for density dependence in lionfish. Juvenile lionfish densities were adjusted on small reefs and several demographic rates (growth, recruitment, immigration, and loss) were measured throughout an 8-week period. Invasive lionfish exhibited direct density dependence in individual growth rates, as lionfish grew slower at higher densities throughout the study. Individual growth in length declined linearly with increasing lionfish density, while growth in mass declined exponentially with increasing density. There was no evidence, however, for density dependence in recruitment, immigration, or loss (mortality plus emigration) of invasive lionfish. The observed density-dependent growth rates may have implications for which native species are susceptible to lionfish predation, as the size and type of prey that lionfish consume is directly related to their body size. The absence of density-dependent loss, however, contrasts with many native coral-reef fish species and suggests that for the foreseeable future manual removals may be the only effective local control of this invasion. PMID:23825604
Density dependence of the nuclear symmetry energy: A microscopic perspective
Vidana, Isaac; Providencia, Constanca; Polls, Artur; Rios, Arnau
2009-10-15
We perform a systematic analysis of the density dependence of nuclear symmetry energy within the microscopic Brueckner-Hartree-Fock (BHF) approach using the realistic Argonne V18 nucleon-nucleon potential plus a phenomenological three-body force of Urbana type. Our results are compared thoroughly with those arising from several Skyrme and relativistic effective models. The values of the parameters characterizing the BHF equation of state of isospin asymmetric nuclear matter fall within the trends predicted by those models and are compatible with recent constraints coming from heavy ion collisions, giant monopole resonances, or isobaric analog states. In particular we find a value of the slope parameter L=66.5 MeV, compatible with recent experimental constraints from isospin diffusion, L=88{+-}25 MeV. The correlation between the neutron skin thickness of neutron-rich isotopes and the slope L and curvature K{sub sym} parameters of the symmetry energy is studied. Our BHF results are in very good agreement with the correlations already predicted by other authors using nonrelativistic and relativistic effective models. The correlations of these two parameters and the neutron skin thickness with the transition density from nonuniform to {beta}-stable matter in neutron stars are also analyzed. Our results confirm that there is an inverse correlation between the neutron skin thickness and the transition density.
Prevalence and strength of density-dependent tree recruitment.
Zhu, Kai; Woodall, Christopher W; Monteiro, Joao V D; Clark, James S
2015-09-01
Density dependence could maintain diversity in forests, but studies continue to disagree on its role. Part of the disagreement results from the fact that different studies have evaluated different responses (survival, recruitment, or growth) of different stages (seeds, seedlings, or adults) to different inputs (density of seedlings, density or distance to adults). Most studies are conducted on a single site and thus are difficult to generalize. Using USDA Forest Service's Forest Inventory and Analysis data, we analyzed over a million seedling-to-sapling recruitment observations of 50 species from the eastern United States, controlling for the effects of climate. We focused on the per-seedling recruitment rate, because it is most likely to promote diversity and to be identified in observational or experimental data. To understand the prevalence of density dependence, we quantified the number of species with significant positive or negative effects. To understand the strength of density dependence, we determined the magnitude of effects among con- and heterospecifics, and how it changes with overall species abundance. We found that density dependence is pervasive among the 50 species, as the majority of them have significant effects and mostly negative. Density-dependence effects are stronger from conspecific than heterospecfic adult neighbors, consistent with the predictions of the Janzen-Connell hypothesis. Contrary to recent reports, density-dependence effects are more negative for common than rare species, suggesting disproportionately stronger population regulation in common species. We conclude that density dependence is pervasive, and it is strongest from conspecific neighbors of common species. Our analysis provides direct evidence that density dependence reaulates opulation dynamics of tree species in eastern U.S. forests. PMID:26594690
Density-dependent acoustic properties of PBX 9502
Brown, Geoffrey W; Thompson, Darla G; Deluca, Racci; Hartline, Ernest L; Hagelberg, Stephanie I
2009-07-31
We have measured the longitudinal and shear acoustic velocities of PBX 9502 as a function of density for die-pressed samples over the range 1.795 g/cc to 1.888 g/cc. The density dependence of the velocities is linear. Thermal cycling of PBX 9502 is known to induce irreversible volume growth. We have measured this volume growth dependence on density for a subset of the pressed parts and find that the most growth occurs for the samples with lowest initial density. The acoustic velocity changes due to the volume growth are significant and reflect damage in the samples.
Density-potential mapping in time-dependent density-functional theory
Maitra, N. T.; Todorov, T. N.; Woodward, C.; Burke, K.
2010-04-15
The key questions of uniqueness and existence in time-dependent density-functional theory are usually formulated only for potentials and densities that are analytic in time. Simple examples, standard in quantum mechanics, lead, however, to nonanalyticities. We reformulate these questions in terms of a nonlinear Schroedinger equation with a potential that depends nonlocally on the wave function.
Walsh, Rachael K.; Aguilar, Cristobal L.; Facchinelli, Luca; Valerio, Laura; Ramsey, Janine M.; Scott, Thomas W.; Lloyd, Alun L.; Gould, Fred
2013-01-01
Transgenic strains of Aedes aegypti have been engineered to help control transmission of dengue virus. Although resources have been invested in developing the strains, we lack data on the ecology of mosquitoes that could impact the success of this approach. Although studies of intra-specific competition have been conducted using Ae. aegypti larvae, none of these studies examine mixed age cohorts at densities that occur in the field, with natural nutrient levels. Experiments were conducted in Mexico to determine the impact of direct and delayed density dependence on Ae. aegypti populations. Natural water, food, and larval densities were used to estimate the impacts of density dependence on larval survival, development, and adult body size. Direct and delayed density-dependent factors had a significant impact on larval survival, larval development, and adult body size. These results indicate that control methods attempting to reduce mosquito populations may be counteracted by density-dependent population regulation. PMID:23669230
Dynamical instabilities in density-dependent hadronic relativistic models
Santos, A. M.; Brito, L.; Providencia, C.
2008-04-15
Unstable modes in asymmetric nuclear matter (ANM) at subsaturation densities are studied in the framework of relativistic mean-field density-dependent hadron models. The size of the instabilities that drive the system are calculated and a comparison with results obtained within the nonlinear Walecka model is presented. The distillation and antidistillation effects are discussed.
Evolution of behavior by density-dependent natural selection
Pingzhong Guo; Mueller, L.D.; Ayala, F.J. )
1991-12-01
Theories of density-dependent natural selection predict that evolution should favor those genotypes with the highest per capita rates of population growth under the current density conditions. These theories are silent about the mechanisms that may give rise to these increases in density-dependent growth rates. The authors have observed the evolution of six populations of Drosophila melanogaster recently placed in crowded environments after nearly 200 generations at low-population density in the laboratory. After 25 generations in these crowded cultures all six populations showed the predicted increase in population growth rates at high-population density with the concomitant decrease in their growth rates at low densities. These changes in rates of population growth are accompanied by changes in the feeding and pupation behavior of the larvae: those populations that have evolve at high-population densities have higher feeding rates and are less likely to pupate on or near the food surface than populations maintained at low densities. A detailed understanding of the mechanisms by which populations evolve under density-dependent natural selection will provide a framework for understanding that nature of trade-offs in life history evolution.
Anthropogenically-Mediated Density Dependence in a Declining Farmland Bird
Dunn, Jenny C.; Hamer, Keith C.; Benton, Tim G.
2015-01-01
Land management intrinsically influences the distribution of animals and can consequently alter the potential for density-dependent processes to act within populations. For declining species, high densities of breeding territories are typically considered to represent productive populations. However, as density-dependent effects of food limitation or predator pressure may occur (especially when species are dependent upon separate nesting and foraging habitats), high territory density may limit per-capita productivity. Here, we use a declining but widespread European farmland bird, the yellowhammer Emberiza citrinella L., as a model system to test whether higher territory densities result in lower fledging success, parental provisioning rates or nestling growth rates compared to lower densities. Organic landscapes held higher territory densities, but nests on organic farms fledged fewer nestlings, translating to a 5 times higher rate of population shrinkage on organic farms compared to conventional. In addition, when parental provisioning behaviour was not restricted by predation risk (i.e., at times of low corvid activity), nestling provisioning rates were higher at lower territory densities, resulting in a much greater increase in nestling mass in low density areas, suggesting that food limitation occurred at high densities. These findings in turn suggest an ecological trap, whereby preferred nesting habitat does not provide sufficient food for rearing nestlings at high population density, creating a population sink. Habitat management for farmland birds should focus not simply on creating a high nesting density, but also on ensuring heterogeneous habitats to provide food resources in close proximity to nesting birds, even if this occurs through potentially restricting overall nest density but increasing population-level breeding success. PMID:26431173
Anthropogenically-Mediated Density Dependence in a Declining Farmland Bird.
Dunn, Jenny C; Hamer, Keith C; Benton, Tim G
2015-01-01
Land management intrinsically influences the distribution of animals and can consequently alter the potential for density-dependent processes to act within populations. For declining species, high densities of breeding territories are typically considered to represent productive populations. However, as density-dependent effects of food limitation or predator pressure may occur (especially when species are dependent upon separate nesting and foraging habitats), high territory density may limit per-capita productivity. Here, we use a declining but widespread European farmland bird, the yellowhammer Emberiza citrinella L., as a model system to test whether higher territory densities result in lower fledging success, parental provisioning rates or nestling growth rates compared to lower densities. Organic landscapes held higher territory densities, but nests on organic farms fledged fewer nestlings, translating to a 5 times higher rate of population shrinkage on organic farms compared to conventional. In addition, when parental provisioning behaviour was not restricted by predation risk (i.e., at times of low corvid activity), nestling provisioning rates were higher at lower territory densities, resulting in a much greater increase in nestling mass in low density areas, suggesting that food limitation occurred at high densities. These findings in turn suggest an ecological trap, whereby preferred nesting habitat does not provide sufficient food for rearing nestlings at high population density, creating a population sink. Habitat management for farmland birds should focus not simply on creating a high nesting density, but also on ensuring heterogeneous habitats to provide food resources in close proximity to nesting birds, even if this occurs through potentially restricting overall nest density but increasing population-level breeding success. PMID:26431173
Spatial variation and density-dependent dispersal in competitive coexistence.
Amarasekare, Priyanga
2004-01-01
It is well known that dispersal from localities favourable to a species' growth and reproduction (sources) can prevent competitive exclusion in unfavourable localities (sinks). What is perhaps less well known is that too much emigration can undermine the viability of sources and cause regional competitive exclusion. Here, I investigate two biological mechanisms that reduce the cost of dispersal to source communities. The first involves increasing the spatial variation in the strength of competition such that sources can withstand high rates of emigration; the second involves reducing emigration from sources via density-dependent dispersal. I compare how different forms of spatial variation and modes of dispersal influence source viability, and hence source-sink coexistence, under dominance and pre-emptive competition. A key finding is that, while spatial variation substantially reduces dispersal costs under both types of competition, density-dependent dispersal does so only under dominance competition. For instance, when spatial variation in the strength of competition is high, coexistence is possible (regardless of the type of competition) even when sources experience high emigration rates; when spatial variation is low, coexistence is restricted even under low emigration rates. Under dominance competition, density-dependent dispersal has a strong effect on coexistence. For instance, when the emigration rate increases with density at an accelerating rate (Type III density-dependent dispersal), coexistence is possible even when spatial variation is quite low; when the emigration rate increases with density at a decelerating rate (Type II density-dependent dispersal), coexistence is restricted even when spatial variation is quite high. Under pre-emptive competition, density-dependent dispersal has only a marginal effect on coexistence. Thus, the diversity-reducing effects of high dispersal rates persist under pre-emptive competition even when dispersal is density
An Infrastructureless Approach to Estimate Vehicular Density in Urban Environments
Sanguesa, Julio A.; Fogue, Manuel; Garrido, Piedad; Martinez, Francisco J.; Cano, Juan-Carlos; Calafate, Carlos T.; Manzoni, Pietro
2013-01-01
In Vehicular Networks, communication success usually depends on the density of vehicles, since a higher density allows having shorter and more reliable wireless links. Thus, knowing the density of vehicles in a vehicular communications environment is important, as better opportunities for wireless communication can show up. However, vehicle density is highly variable in time and space. This paper deals with the importance of predicting the density of vehicles in vehicular environments to take decisions for enhancing the dissemination of warning messages between vehicles. We propose a novel mechanism to estimate the vehicular density in urban environments. Our mechanism uses as input parameters the number of beacons received per vehicle, and the topological characteristics of the environment where the vehicles are located. Simulation results indicate that, unlike previous proposals solely based on the number of beacons received, our approach is able to accurately estimate the vehicular density, and therefore it could support more efficient dissemination protocols for vehicular environments, as well as improve previously proposed schemes. PMID:23435054
Female elk contacts are neither frequency nor density dependent
Cross, Paul C.; Creech, Tyler G.; Ebinger, Michael R.; Manlove, Kezia R.; Irvine, Kathryn M.; Henningsen, John C.; Rogerson, Jared D.; Scurlock, Brandon M.; Creely, Scott
2013-01-01
Identifying drivers of contact rates among individuals is critical to understanding disease dynamics and implementing targeted control measures. We studied the interaction patterns of 149 female elk (Cervus canadensis) distributed across five different regions of western Wyoming over three years, defining a contact as an approach within one body length (∼2 m). Using hierarchical models that account for correlations within individuals, pairs, and groups, we found that pairwise contact rates within a group declined by a factor of three as group sizes increased 33-fold. Per capita contact rates, however, increased with group size according to a power function, such that female elk contact rates fell in between the predictions of density- or frequency-dependent disease models. We found similar patterns for the duration of contacts. Our results suggest that larger elk groups are likely to play a disproportionate role in the disease dynamics of directly transmitted infections in elk. Supplemental feeding of elk had a limited impact on pairwise interaction rates and durations, but per capita rates were more than two times higher on feeding grounds. Our statistical approach decomposes the variation in contact rate into individual, dyadic, and environmental effects, and provides insight into factors that may be targeted by disease control programs. In particular, female elk contact patterns were driven more by environmental factors such as group size than by either individual or dyad effects.
Female elk contacts are neither frequency nor density dependent.
Cross, P C; Creech, T G; Ebinger, M R; Manlove, K; Irvine, K; Henningsen, J; Rogerson, J; Scurlock, B M; Creel, S
2013-09-01
Identifying drivers of contact rates among individuals is critical to understanding disease dynamics and implementing targeted control measures. We studied the interaction patterns of 149 female elk (Cervus canadensis) distributed across five different regions of western Wyoming over three years, defining a contact as an approach within one body length (-2 min). Using hierarchical models that account for correlations within individuals, pairs, and groups, we found that pairwise contact rates within a group declined by a factor of three as group sizes increased 33-fold. Per capita contact rates, however, increased with group size according to a power function, such that female elk contact rates fell in between the predictions of density- or frequency-dependent disease models. We found similar patterns for the duration of contacts. Our results suggest that larger elk groups are likely to play a disproportionate role in the disease dynamics of directly transmitted infections in elk. Supplemental feeding of elk had a limited impact on pairwise interaction rates and durations, but per capita rates were more than two times higher on feeding grounds. Our statistical approach decomposes the variation in contact rate into individual, dyadic, and environmental effects, and provides insight into factors that may be targeted by disease control programs. In particular, female elk contact patterns were driven more by environmental factors such as group size than by either individual or dyad effects. PMID:24279278
Dependence of polar hole density on magnetic and solar conditions
NASA Technical Reports Server (NTRS)
Hoegy, W. R.; Grebowsky, J. M.
1991-01-01
Electron densities from the Langmuir probes on the Atmospheric Explorer C and Dynamics Explorer 2 are used for analyzing the behavior of the high-altitude night-side F region polar hole as a function of solar and magnetic activity and of universal time (UT). The polar region of invariant latitude from 70 deg to 80 deg and MLT from 22 to 03 hours is examined. The strongest dependencies are observed in F10.7 and UT; a strong hemispherical difference due to the offset of the magnetic poles from the earth's rotation axis is observed in the UT dependence of the ionization hole. A seasonal variation in the dependence of ion density on solar flux is indicated, and an overall asymmetry in the density level between hemispheres is revealed, with the winter-hole density about a factor of 10 greater in the north than in the south.
Transverse momentum dependent quark densities from Lattice QCD
Musch, B. U.; Haegler, Ph.; Negele, J. W.; Schaefer, A.
2011-10-24
We study transverse momentum dependent parton distribution functions (TMDs) with non-local operators in lattice QCD, using MILC/LHPC lattices. We discuss the basic concepts of the method, including renormalization of the gauge link. Results obtained with a simplified operator geometry show visible dipole deformations of spin-dependent quark momentum densities.
Transverse momentum dependent quark densities from Lattice QCD
Bernhard Musch,Philipp Hagler,John Negele,Andreas Schafer
2011-10-01
We study transverse momentum dependent parton distribution functions (TMDs) with non-local operators in lattice QCD, using MILC/LHPC lattices. We discuss the basic concepts of the method, including renormalization of the gauge link. Results obtained with a simplified operator geometry show visible dipole deformations of spin-dependent quark momentum densities.
Transverse momentum dependent quark densities from Lattice QCD
Bernhard Musch,Philipp Hagler,John Negele,Andreas Schafer
2011-02-01
We study transverse momentum dependent parton distribution functions (TMDs) with non-local operators in lattice QCD, using MILC/LHPC lattices. Results obtained with a simpli?ed operator geometry show visible dipole de- formations of spin-dependent quark momentum densities. We discuss the basic concepts of the method, including renormalization of the gauge link, and an ex- tension to a more elaborate operator geometry that would allow us to analyze process-dependent TMDs such as the Sivers-function.
Density-dependent aposematism in the desert locust.
Sword, G A; Simpson, S J; El Hadi, O T; Wilps, H
2000-01-01
The ecological processes underlying locust swarm formation are poorly understood. Locust species exhibit phenotypic plasticity in numerous morphological, physiological and behavioural traits as their population density increases. These density-dependent changes are commonly assumed to be adaptations for migration under heterogeneous environmental conditions. Here we demonstrate that density-dependent nymphal colour change in the desert locust Schistocerca gregaria (Orthoptera: Acrididae) results in warning coloration (aposematism) when the population density increases and locusts consume native, toxic host plants. Fringe-toed lizards (Acanthodactylus dumerili (Lacertidae)) developed aversions to high-density-reared (gregarious-phase) locusts fed Hyoscyamus muticus (Solanaceae). Lizards associated both olfactory and visual cues with locust unpalatability, but only gregarious-phase coloration was an effective visual warning signal. The lizards did not associate low rearing density coloration (solitarious phase) with locust toxicity. Predator learning of density-dependent warning coloration results in a marked decrease in predation on locusts and may directly contribute to outbreaks of this notorious pest. PMID:10670954
Time-dependent density fluctuations in liquid water
NASA Astrophysics Data System (ADS)
Waldron, Conor J.; English, Niall J.
2016-04-01
Temporal system-mass-density fluctuation analysis was performed on liquid-water molecular-dynamics simulations at ambient pressure and 200 and 300 K, in three increasingly-large systems. A prominent mode in system-density fluctuations was observed at molecular-librational frequencies of ∼600-800 cm-1 (with pronounced temperature dependence). This mode displayed marked system-size dependence, disappearing for larger systems. Persistent system-density fluctuations were clearly evident at 10-11 cm-1 for all systems and temperatures, with lower-amplitude 'overtones' evident only in larger systems. It is conjectured that this reflects ∼3 ps timescales observed in earlier studies for dissipation of local-density fluctuations in liquid water in this 200-300 K temperature range.
Computational complexity of time-dependent density functional theory
NASA Astrophysics Data System (ADS)
Whitfield, J. D.; Yung, M.-H.; Tempel, D. G.; Boixo, S.; Aspuru-Guzik, A.
2014-08-01
Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence of a fictitious non-interacting system (known as the Kohn-Sham system), which can reproduce the one-electron reduced probability density of the actual system. We build upon these works and show that on the interior of the domain of existence, the Kohn-Sham system can be efficiently obtained given the time-dependent density. We introduce a V-representability parameter which diverges at the boundary of the existence domain and serves to quantify the numerical difficulty of constructing the Kohn-Sham potential. For bounded values of V-representability, we present a polynomial time quantum algorithm to generate the time-dependent Kohn-Sham potential with controllable error bounds.
Nonlinear Density Dependence of Singlet Fission Rate in Tetracene Films.
Zhang, Bo; Zhang, Chunfeng; Wang, Rui; Tan, Zhanao; Liu, Yunlong; Guo, Wei; Zhai, Xiaoling; Cao, Yi; Wang, Xiaoyong; Xiao, Min
2014-10-16
Singlet fission holds the potential to dramatically improve the efficiency of solar energy conversion by creating two triplet excitons from one photoexcited singlet exciton in organic semiconductors. It is generally assumed that the singlet-fission rate is linearly dependent on the exciton density. Here we experimentally show that the rate of singlet fission has a nonlinear dependence on the density of photoexcited singlet excitons in tetracene films with small crystalline grains. We disentangle the spectrotemporal features of singlet and triplet dynamics from ultrafast spectroscopic data with the algorithm of singular value decomposition. The correlation between their temporal dynamics indicates a superlinear dependence of fission rate on the density of singlet excitons, which may arise from excitonic interactions. PMID:26278594
Parity dependence of level densities in sup 49 V
York, B.W.
1991-01-01
In this research, we have studied {sup 48}Ti(p, p{sub 1}) and {sup 48}(p, p{sub 1}{gamma}) in an effort to determine the dependence of level densities on parity in the compound nucleus {sup 49}V. This nuclide was chosen because of the high level density of the {sup 49}V system (leading to good statistical accuracy) and because the target is zero spin (making the assignment of J easier). 5 refs., 3 figs.
Intercohort density dependence drives brown trout habitat selection
NASA Astrophysics Data System (ADS)
Ayllón, Daniel; Nicola, Graciela G.; Parra, Irene; Elvira, Benigno; Almodóvar, Ana
2013-01-01
Habitat selection can be viewed as an emergent property of the quality and availability of habitat but also of the number of individuals and the way they compete for its use. Consequently, habitat selection can change across years due to fluctuating resources or to changes in population numbers. However, habitat selection predictive models often do not account for ecological dynamics, especially density dependent processes. In stage-structured population, the strength of density dependent interactions between individuals of different age classes can exert a profound influence on population trajectories and evolutionary processes. In this study, we aimed to assess the effects of fluctuating densities of both older and younger competing life stages on the habitat selection patterns (described as univariate and multivariate resource selection functions) of young-of-the-year, juvenile and adult brown trout Salmo trutta. We observed all age classes were selective in habitat choice but changed their selection patterns across years consistently with variations in the densities of older but not of younger age classes. Trout of an age increased selectivity for positions highly selected by older individuals when their density decreased, but this pattern did not hold when the density of younger age classes varied. It suggests that younger individuals are dominated by older ones but can expand their range of selected habitats when density of competitors decreases, while older trout do not seem to consider the density of younger individuals when distributing themselves even though they can negatively affect their final performance. Since these results may entail critical implications for conservation and management practices based on habitat selection models, further research should involve a wider range of river typologies and/or longer time frames to fully understand the patterns of and the mechanisms underlying the operation of density dependence on brown trout habitat
Fitness and density-dependent population growth in Drosophila melanogaster
Mueller, L.D.; Ayala, F.J.
1981-03-01
The density-dependent rates of population growth were determined for 26 populations of Drosophila melanogaster maintained in the serial transfer system. Twenty-five populations were homozygous for an entire chromosome 2 sampled from nature; the other was a random heterozygous population. Rates of population growth around the carrying capacity cannot explain the large fitness depression of these lines. However, the homozygous lines show large differences in rates of population growth at low densities relative to the random heterozygous standard. The average relative fitness of the homozygous lines, as determined from the growth rates at the lowest density, is 0.51.
Simple preconditioning for time-dependent density functional perturbation theory.
Lehtovaara, Lauri; Marques, Miguel A L
2011-07-01
By far, the most common use of time-dependent density functional theory is in the linear-reponse regime, where it provides information about electronic excitations. Ideally, the linear-response equations should be solved by a method that avoids the use of the unoccupied Kohn-Sham states--such as the Sternheimer method--as this reduces the complexity and increases the precision of the calculation. However, the Sternheimer equation becomes ill-conditioned near and indefinite above the first resonant frequency, seriously hindering the use of efficient iterative solution methods. To overcome this serious limitation, and to improve the general convergence properties of the iterative techniques, we propose a simple preconditioning strategy. In our method, the Sternheimer equation is solved directly as a linear equation using an iterative Krylov subspace method, i.e., no self-consistent cycle is required. Furthermore, the preconditioner uses the information of just a few unoccupied states and requires simple and minimal modifications to existing implementations. In this way, convergence can be reached faster and in a considerably wider frequency range than the traditional approach. PMID:21744884
Towards simple orbital-dependent density functionals for molecular dissociation
NASA Astrophysics Data System (ADS)
Zhang, Igor Ying; Richter, Patrick; Scheffler, Matthias
2015-03-01
Density functional theory (DFT) is one of the leading first-principles electronic-structure theories. However, molecular dissociation remains a challenge, because it requires a well-balanced description of the drastically different electronic structure at different bond lengths. One typical and well-documented case is the dissociation of both H2+ and H2, for which all popular DFT functionals fail. We start from the Bethe-Goldstone equation to propose a simple orbital-dependent correlation functional which generalizes the linear adiabatic connection approach. The resulting scheme is based on second-order perturbation theory (PT2), but includes the self-consistent coupling of electron-hole pairs, which ensures the correct H2 dissociation limit and gives a finite correlation energy for systems with a (near)-degenerate energy gap. This coupling PT2-like (CPT2) approximation delivers a significant improvement over all existing functionals for both H2 and H2+ dissociation. We will demonstrate the reason for this improvement analytically for H2 in a minimal basis.
Evidence for positive density-dependent emigration in butterfly metapopulations.
Nowicki, Piotr; Vrabec, Vladimir
2011-11-01
A positive effect of (meta)population density on emigration has been predicted by many theoretical models and confirmed empirically in various organisms. However, in butterflies, the most popular species for dispersal studies, the evidence for its existence has so far been equivocal, with negative relationships between density and emigration being reported more frequently. We analysed dispersal in sympatric metapopulations of two Maculinea butterflies, intensively surveyed with mark-release-recapture methods for 7 years. Dispersal parameters, derived using the virtual migration model, were assessed against butterfly densities, which fluctuated strongly over the study period. Emigration was positively correlated with density, and this effect was particularly strong at densities above carrying capacity, when emigration increased up to threefold in females and twofold in males compared with the normal levels. In turn, density had little impact on other dispersal parameters analysed. Our findings provide good evidence for positive density-dependence of emigration in butterflies. Emigrating at high densities is particularly beneficial for females, because it gives them a chance to lay part of their egg-load in less crowded patches, where offspring survival is higher due to lower intraspecific competition. Even though the rise in emigration becomes considerable at densities exceeding carrying capacity, i.e. relatively infrequently, it still has serious implications for many ecological phenomena, such as species range expansions, gene flow, and metapopulation persistence. Consequently, instead of treating emigration as a fixed trait, it is worth allowing for its density-dependence in applications such as population viability analyses, genetic models or metapopulation models. PMID:21625981
Ringelman, Kevin M; Eadie, John M; Ackerman, Joshua T
2012-07-01
When nest predation levels are very high or very low, the absolute range of observable nest success is constrained (a floor/ceiling effect), and it may be more difficult to detect density-dependent nest predation. Density-dependent nest predation may be more detectable in years with moderate predation rates, simply because there can be a greater absolute difference in nest success between sites. To test this, we replicated a predation experiment 10 years after the original study, using both natural and artificial nests, comparing a year when overall rates of nest predation were high (2000) to a year with moderate nest predation (2010). We found no evidence for density-dependent predation on artificial nests in either year, indicating that nest predation is not density-dependent at the spatial scale of our experimental replicates (1-ha patches). Using nearest-neighbor distances as a measure of nest dispersion, we also found little evidence for "dispersion-dependent" predation on artificial nests. However, when we tested for dispersion-dependent predation using natural nests, we found that nest survival increased with shorter nearest-neighbor distances, and that neighboring nests were more likely to share the same nest fate than non-adjacent nests. Thus, at small spatial scales, density-dependence appears to operate in the opposite direction as predicted: closer nearest neighbors are more likely to be successful. We suggest that local nest dispersion, rather than larger-scale measures of nest density per se, may play a more important role in density-dependent nest predation. PMID:22179311
A Wigner Monte Carlo approach to density functional theory
NASA Astrophysics Data System (ADS)
Sellier, J. M.; Dimov, I.
2014-08-01
In order to simulate quantum N-body systems, stationary and time-dependent density functional theories rely on the capacity of calculating the single-electron wave-functions of a system from which one obtains the total electron density (Kohn-Sham systems). In this paper, we introduce the use of the Wigner Monte Carlo method in ab-initio calculations. This approach allows time-dependent simulations of chemical systems in the presence of reflective and absorbing boundary conditions. It also enables an intuitive comprehension of chemical systems in terms of the Wigner formalism based on the concept of phase-space. Finally, being based on a Monte Carlo method, it scales very well on parallel machines paving the way towards the time-dependent simulation of very complex molecules. A validation is performed by studying the electron distribution of three different systems, a Lithium atom, a Boron atom and a hydrogenic molecule. For the sake of simplicity, we start from initial conditions not too far from equilibrium and show that the systems reach a stationary regime, as expected (despite no restriction is imposed in the choice of the initial conditions). We also show a good agreement with the standard density functional theory for the hydrogenic molecule. These results demonstrate that the combination of the Wigner Monte Carlo method and Kohn-Sham systems provides a reliable computational tool which could, eventually, be applied to more sophisticated problems.
Ackerman, Joshua T.; Ringelman, KM; Eadie, J.M.
2012-01-01
When nest predation levels are very high or very low, the absolute range of observable nest success is constrained (a floor/ceiling effect), and it may be more difficult to detect density-dependent nest predation. Density-dependent nest predation may be more detectable in years with moderate predation rates, simply because there can be a greater absolute difference in nest success between sites. To test this, we replicated a predation experiment 10 years after the original study, using both natural and artificial nests, comparing a year when overall rates of nest predation were high (2000) to a year with moderate nest predation (2010). We found no evidence for density-dependent predation on artificial nests in either year, indicating that nest predation is not density-dependent at the spatial scale of our experimental replicates (1-ha patches). Using nearest-neighbor distances as a measure of nest dispersion, we also found little evidence for “dispersion-dependent” predation on artificial nests. However, when we tested for dispersion-dependent predation using natural nests, we found that nest survival increased with shorter nearest-neighbor distances, and that neighboring nests were more likely to share the same nest fate than non-adjacent nests. Thus, at small spatial scales, density-dependence appears to operate in the opposite direction as predicted: closer nearest neighbors are more likely to be successful. We suggest that local nest dispersion, rather than larger-scale measures of nest density per se, may play a more important role in density-dependent nest predation.
The northern Yellowstone elk: density dependence and climatic conditions
Taper, Mark L.; Gogan, Peter J.P.
2002-01-01
We analyzed a time series of estimates of elk (Cervus elaphus) numbers on the northern Yellowstone winter range from 1964 to 1979 and 1986 to 1995 using a variety of discrete time stochastic population dynamic models. These models included adjustments for density, an increase in the area of winter range used by elk, lagged effects of the weather covariates of spring precipitation, snow depth and winter temperature, and the impacts of the 1988 drought and fires. An information-criteria-based model-selection process strongly supported evidence of density dependence. The best model, a Ricker model, distinguished between the 2 time periods. The bulk of the difference between the 2 periods is attributed to an increase in the amount of winter range used by elk. Inclusion of the covariates spring precipitation and spring precipitation squared greatly improved the model fit. We detected a short-lived increase in elk population growth rate following the 1988 drought and fires. Fertility and survivorship of adults appeared to have different density-dependent forms that together result in a biphasic relationships between population growth rate and density. This study confirms the presence of density-dependent regulation in the norther Yellowstone elk herd, and enhances our understanding of population dynamics of these ungulates.
Kinetic energy density dependent approximations to the exchange energy
NASA Astrophysics Data System (ADS)
Ernzerhof, Matthias; Scuseria, Gustavo E.
1999-07-01
Two nonempirical kinetic energy density dependent approximations are introduced. First, the local τ approximation (LTA) is proposed in which the exchange energy Ex depends only on a kinetic energy density τ. This LTA scheme appears to be complementary to the local spin density (LSD) approximation in the sense that its exchange contribution to the atomization energy ΔEx=Exatoms-Exmolecule is fairly accurate for systems where LSD fails. On the other hand, in cases where LSD works well LTA results for ΔEx are worse. Secondly, the τPBE approximation to Ex is developed which combines some of the advantages of LTA and of the Perdew-Burke-Ernzerhof (PBE) exchange functional. Like the PBE exchange functional, τPBE is free of empirical parameters. Furthermore, it yields improved atomization energies compared to the PBE approximation.
External orthogonality in subsystem time-dependent density functional theory.
Chulhai, Dhabih V; Jensen, Lasse
2016-08-01
Subsystem density functional theory (subsystem DFT) is a DFT partitioning method that is exact in principle, but depends on approximations to the kinetic energy density functional (KEDF). One may avoid the use of approximate KEDFs by ensuring that the inter-subsystem molecular orbitals are orthogonal, termed external orthogonality (EO). We present a method that extends a subsystem DFT method, that includes EO, into the time-dependent DFT (TDDFT) regime. This method therefore removes the need for approximations to the kinetic energy potential and kernel, and we show that it can accurately reproduce the supermolecular TDDFT results for weakly and strongly coupled subsystems, and for systems with strongly overlapping densities (where KEDF approximations traditionally fail). PMID:26932176
Density dependence of feeding success in haematophagous ectoparasites.
Krasnov, B R; Hovhanyan, A; Khokhlova, I S; Degen, A A
2007-09-01
We studied the effect of density on feeding success of 2 fleas, Xenopsylla conformis and Xenopsylla ramesis, when exploiting rodents Meriones crassus and Gerbillus dasyurus. We tested 2 alternative hypotheses: (i) that intraspecific interference competition occurs and, thus, feeding success of a flea decreases with an increase in density and (ii) that facilitation via suppression of a host defence system occurs and thus, feeding success of a flea increases with an increase in density. The mean size of a bloodmeal and the proportion of highly engorged individuals in X. conformis feeding on both hosts were affected by density. When on G. dasyurus, both the size of a bloodmeal and the proportion of highly engorged individuals were lower at low (5-15 fleas per host) than at high (25-50 fleas per host) densities. The opposite was true when this flea fed on M. crassus. The mean bloodmeal size and proportions of highly engorged X. ramesis parasitizing either host were not affected by flea density. This study showed that the density dependence of feeding success of a flea (a) varied both between fleas and within-fleas between hosts and (b) indicated either intraspecific competition or facilitation via the host in a particular flea-host association. PMID:17445332
Argasinski, K; Broom, M
2013-12-01
Modern developments in population dynamics emphasize the role of the turnover of individuals. In the new approaches stable population size is a dynamic equilibrium between different mortality and fecundity factors instead of an arbitrary fixed carrying capacity. The latest replicator dynamics models assume that regulation of the population size acts through feedback driven by density dependent juvenile mortality. Here, we consider a simplified model to extract the properties of this approach. We show that at the stable population size, the structure of the frequency dependent evolutionary game emerges. Turnover of individuals induces a lottery mechanism where for each nest site released by a dead adult individual a single newborn is drawn from the pool of newborn candidates. This frequency dependent selection leads towards the strategy maximizing the number of newborns per adult death. However, multiple strategies can maximize this value. Among them, the strategy with the greatest mortality (which implies the greatest instantaneous growth rate) is selected. This result is important for the discussion about universal fitness measures and which parameters are maximized by natural selection. This is related to the fitness measures R0 and r, because the number of newborns per single dead individual equals the lifetime production of newborn R0 in models without aging. We thus have a two-stage procedure, instead of a single fitness measure, which is a combination of R0 and r. According to the nest site lottery mechanism, at stable population size, selection favors strategies with the greatest r, i.e. those with the highest turnover, from those with the greatest R0. PMID:24071631
Observation of number-density-dependent growth of plasmonic nanobubbles.
Nakajima, Takashi; Wang, Xiaolong; Chatterjee, Souvik; Sakka, Tetsuo
2016-01-01
Interaction dynamics of laser pulses and nanoparticles are of great interest in recent years. In many cases, laser-nanoparticle interactions result in the formation of plasmonic nanobubbles, and the dynamics of nanoparticles and nanobubbles are inseparable. So far, very little attention has been paid to the number density. Here we report the first observation of number-density-dependent growth of plasmonic nanobubbles. Our results show that the nanobubbles growth depends (does not depend) on the number density at high (low) laser fluence, although the inter-particle distance in the solution is as long as 14-30 μm. This cannot be explained by the existing physical picture, and we propose a new model which takes into account the pressure waves arising from nanoparticles. The numerical results based on this model agree well with the experimental results. Our findings imply that the number density can be a new doorknob to control laser-nanobubble as well as laser-nanoparticle interactions. PMID:27354184
Observation of number-density-dependent growth of plasmonic nanobubbles
Nakajima, Takashi; Wang, Xiaolong; Chatterjee, Souvik; Sakka, Tetsuo
2016-01-01
Interaction dynamics of laser pulses and nanoparticles are of great interest in recent years. In many cases, laser-nanoparticle interactions result in the formation of plasmonic nanobubbles, and the dynamics of nanoparticles and nanobubbles are inseparable. So far, very little attention has been paid to the number density. Here we report the first observation of number-density-dependent growth of plasmonic nanobubbles. Our results show that the nanobubbles growth depends (does not depend) on the number density at high (low) laser fluence, although the inter-particle distance in the solution is as long as 14–30 μm. This cannot be explained by the existing physical picture, and we propose a new model which takes into account the pressure waves arising from nanoparticles. The numerical results based on this model agree well with the experimental results. Our findings imply that the number density can be a new doorknob to control laser-nanobubble as well as laser-nanoparticle interactions. PMID:27354184
Quantum kinetic energy densities: An operational approach
Muga, J.G.; Seidel, D.; Hegerfeldt, G.C.
2005-04-15
We propose and investigate a procedure to measure, at least in principle, a positive quantum version of the local kinetic energy density. This procedure is based, under certain idealized limits, on the detection rate of photons emitted by moving atoms which are excited by a localized laser beam. The same type of experiment, but in different limits, can also provide other non-positive-definite versions of the kinetic energy density. A connection with quantum arrival time distributions is discussed.
Subsystem real-time time dependent density functional theory
NASA Astrophysics Data System (ADS)
Krishtal, Alisa; Ceresoli, Davide; Pavanello, Michele
2015-04-01
We present the extension of Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) to real-time Time Dependent Density Functional Theory (rt-TDDFT). FDE is a DFT-in-DFT embedding method that allows to partition a larger Kohn-Sham system into a set of smaller, coupled Kohn-Sham systems. Additional to the computational advantage, FDE provides physical insight into the properties of embedded systems and the coupling interactions between them. The extension to rt-TDDFT is done straightforwardly by evolving the Kohn-Sham subsystems in time simultaneously, while updating the embedding potential between the systems at every time step. Two main applications are presented: the explicit excitation energy transfer in real time between subsystems is demonstrated for the case of the Na4 cluster and the effect of the embedding on optical spectra of coupled chromophores. In particular, the importance of including the full dynamic response in the embedding potential is demonstrated.
The dependence of natural graphite anode performance on electrode density
Shim, Joongpyo; Striebel, Kathryn A.
2003-11-01
The effect of electrode density for lithium intercalation and irreversible capacity loss on the natural graphite anode in lithium ion batteries was studied by electrochemical methods. Both the first-cycle reversible and irreversible capacities of the natural graphite anode decreased with an increase in the anode density though compression. The reduction in reversible capacity was attributed to a reduction in the chemical diffusion coefficient for lithium though partially agglomerated particles with a larger stress. For the natural graphite in this study the potentials for Li (de)insertion shifted between the first and second formation cycles and the extent of this shift was dependent on electrode density. The relation between this peak shift and the irreversible capacity loss are probably both due to the decrease in graphite surface area with compression.
Advances in time-dependent current-density functional theory
NASA Astrophysics Data System (ADS)
Berger, Arjan
In this work we solve the problem of the gauge dependence of molecular magnetic properties (magnetizabilities, circular dichroism) using time-dependent current-density functional theory [1]. We also present a new functional that accurately describes the optical absorption spectra of insulators, semiconductors and metals [2] N. Raimbault, P.L. de Boeij, P. Romaniello, and J.A. Berger Phys. Rev. Lett. 114, 066404 (2015) J.A. Berger, Phys. Rev. Lett. 115, 137402 (2015) This study has been partially supported through the Grant NEXT No. ANR-10-LABX-0037 in the framework of the Programme des Investissements d'Avenir.
Autoionization in time-dependent density-functional theory
NASA Astrophysics Data System (ADS)
Kapoor, V.
2016-06-01
We compute the exact exchange-correlation potential of the time-dependent density-functional theory (TDDFT) for the correlated process of autoionization. The potential develops barriers which regulate the autoionization rate. TDDFT employing known and practicable exchange-correlation potentials does not capture any autoionization dynamics. Approximate exchange-correlation potentials capturing such dynamics would necessarily require memory effects and are unlikely to be developed, as will be illustrated.
Evolutionary consequences of nonselective harvesting in density-dependent populations.
Engen, Steinar; Lande, Russell; Sæther, Bernt-Erik
2014-12-01
There is now considerable empirical evidence that evolutionary changes in many phenotypic characters, such as body mass, age at maturation, and timing of breeding, often occur in populations subject to intense harvesting over longer periods. Here, we analyze the evolutionary component of the selection due to nonselective harvesting, which will operate even under selective harvesting and may generate a large evolutionary response. If phenotype affects susceptibility to density dependence-for example, through resource limitation-then nonselective harvesting can induce evolutionary change through its effect on population density. We provide a model for evolution of a quantitative character in such a fluctuating density-dependent population, using the diffusion approximation to describe jointly the temporal changes in mean phenotype and log population size. We show how nonselective harvesting in particular generates r-selection governed by genetic variation in the strength of density regulation and the magnitude of population fluctuations. We show that r-selection caused by nonselective harvesting is proportional to the mean fraction of the population harvested. We then compare the short-term as well as the long-term evolutionary impact of nonselective harvesting for different harvesting strategies by using the mean harvest fraction for different strategies. This comparison is performed for three different harvesting strategies: constant, proportional, and threshold harvesting. The more ecologically sustainable strategies also produce smaller evolutionary changes. PMID:25438172
Cycles, stochasticity and density dependence in pink salmon population dynamics.
Krkosek, Martin; Hilborn, Ray; Peterman, Randall M; Quinn, Thomas P
2011-07-01
Complex dynamics of animal populations often involve deterministic and stochastic components. A fascinating example is the variation in magnitude of 2-year cycles in abundances of pink salmon (Oncorhynchus gorbuscha) stocks along the North Pacific rim. Pink salmon have a 2-year anadromous and semelparous life cycle, resulting in odd- and even-year lineages that occupy the same habitats but are reproductively isolated in time. One lineage is often much more abundant than the other in a given river, and there are phase switches in dominance between odd- and even-year lines. In some regions, the weak line is absent and in others both lines are abundant. Our analysis of 33 stocks indicates that these patterns probably result from stochastic perturbations of damped oscillations owing to density-dependent mortality caused by interactions between lineages. Possible mechanisms are cannibalism, disease transmission, food depletion and habitat degradation by which one lineage affects the other, although no mechanism has been well-studied. Our results provide comprehensive empirical estimates of lagged density-dependent mortality in salmon populations and suggest that a combination of stochasticity and density dependence drives cyclical dynamics of pink salmon stocks. PMID:21147806
Numerical density-to-potential inversions in time-dependent density functional theory.
Jensen, Daniel S; Wasserman, Adam
2016-08-01
We treat the density-to-potential inverse problem of time-dependent density functional theory as an optimization problem with a partial differential equation constraint. The unknown potential is recovered from a target density by applying a multilevel optimization method controlled by error estimates. We employ a classical optimization routine using gradients efficiently computed by the discrete adjoint method. The inverted potential has both a real and imaginary part to reduce reflections at the boundaries and other numerical artifacts. We demonstrate this method on model one-dimensional systems. The method can be straightforwardly extended to a variety of numerical solvers of the time-dependent Kohn-Sham equations and to systems in higher dimensions. PMID:26984427
A phenomenological density-scaling approach to lamellipodial actin dynamics†
Lewalle, Alexandre; Fritzsche, Marco; Wilson, Kerry; Thorogate, Richard; Duke, Tom; Charras, Guillaume
2014-01-01
The integration of protein function studied in vitro in a dynamic system like the cell lamellipodium remains a significant challenge. One reason is the apparent contradictory effect that perturbations of some proteins can have on the overall lamellipodium dynamics, depending on exact conditions. Theoretical modelling offers one approach for understanding the balance between the mechanisms that drive and regulate actin network growth and decay. Most models use a ‘bottom-up’ approach, involving explicitly assembling biochemical components to simulate observable behaviour. Their correctness therefore relies on both the accurate characterization of all the components and the completeness of the relevant processes involved. To avoid potential pitfalls due to this uncertainty, we used an alternative ‘top-down’ approach, in which measurable features of lamellipodium behaviour, here observed in two different cell types (HL60 and B16-F1), directly inform the development of a simple phenomenological model of lamellipodium dynamics. We show that the kinetics of F-actin association and dissociation scales with the local F-actin density, with no explicit location dependence. This justifies the use of a simplified kinetic model of lamellipodium dynamics that yields predictions testable by pharmacological or genetic intervention. A length-scale parameter (the lamellipodium width) emerges from this analysis as an experimentally accessible probe of network regulatory processes. PMID:25485077
Quantum Drude friction for time-dependent density functional theory
NASA Astrophysics Data System (ADS)
Neuhauser, Daniel; Lopata, Kenneth
2008-10-01
way to very simple finite grid description of scattering and multistage conductance using time-dependent density functional theory away from the linear regime, just as absorbing potentials and self-energies are useful for noninteracting systems and leads.
Role of salt sources in density-dependent flow
NASA Astrophysics Data System (ADS)
Hidalgo, Juan J.; Carrera, Jesús; Medina, AgustíN.
2009-05-01
Flow equation expresses mass conservation for a fluid phase. In density-dependent problems, fluid consists of at least two components, termed salt and water here. Salt sources are usually properly accounted for when salt is dissolved in water (i.e., as a solute) but are neglected otherwise. An analysis of the effect of neglecting pure salt sources on flow regime and concentration distribution is performed. Two test cases are used to illustrate the issue. The first one is the saltwater bucket problem, which consists of adding salt to an otherwise isolated domain. The second one is the Elder problem. Discrepancies in concentrations are moderate for reasonably small salt mass fractions. However, currently available codes yield head drops in response to the addition of salt because fluid mass is kept constant while its density increases. Such results contradict basic physical principles and lead to an inversion in the flow direction.
Exploration of a modified density dependence in the Skyrme functional
Erler, J.; Reinhard, P.-G.; Kluepfel, P.
2010-10-15
A variant of the basic Skyrme-Hartree-Fock functional is considered dealing with a new form of density dependence. It employs only integer powers and thus will allow a more sound basis for projection schemes (particle number, angular momentum). We optimize the new functional with exactly the same adjustment strategy as used in an earlier study with a standard Skyrme functional. This allows direct comparisons of the performance of the new functional relative to the standard one. We discuss various observables: bulk properties of finite nuclei, nuclear matter, giant resonances, superheavy elements, and energy systematics. The new functional performs at least as well as the standard one, but offers a wider range of applicability (e.g., for projection) and more flexibility in the regime of high densities.
Perspective: Fundamental aspects of time-dependent density functional theory
NASA Astrophysics Data System (ADS)
Maitra, Neepa T.
2016-06-01
In the thirty-two years since the birth of the foundational theorems, time-dependent density functional theory has had a tremendous impact on calculations of electronic spectra and dynamics in chemistry, biology, solid-state physics, and materials science. Alongside the wide-ranging applications, there has been much progress in understanding fundamental aspects of the functionals and the theory itself. This Perspective looks back to some of these developments, reports on some recent progress and current challenges for functionals, and speculates on future directions to improve the accuracy of approximations used in this relatively young theory.
Subsystem real-time time dependent density functional theory.
Krishtal, Alisa; Ceresoli, Davide; Pavanello, Michele
2015-04-21
We present the extension of Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) to real-time Time Dependent Density Functional Theory (rt-TDDFT). FDE is a DFT-in-DFT embedding method that allows to partition a larger Kohn-Sham system into a set of smaller, coupled Kohn-Sham systems. Additional to the computational advantage, FDE provides physical insight into the properties of embedded systems and the coupling interactions between them. The extension to rt-TDDFT is done straightforwardly by evolving the Kohn-Sham subsystems in time simultaneously, while updating the embedding potential between the systems at every time step. Two main applications are presented: the explicit excitation energy transfer in real time between subsystems is demonstrated for the case of the Na4 cluster and the effect of the embedding on optical spectra of coupled chromophores. In particular, the importance of including the full dynamic response in the embedding potential is demonstrated. PMID:25903875
Time-Dependent Electronic Populations in Fragment-Based Time-Dependent Density Functional Theory.
Mosquera, Martín A; Wasserman, Adam
2015-08-11
Conceiving a molecule as being composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient algorithms can be proposed to address problems in the description of chemical bond formation and breaking. We present a formally exact time-dependent density functional theory for the electronic dynamics of molecular fragments with a variable number of electrons. This new formalism is an extension of previous work [Phys. Rev. Lett. 111, 023001 (2013)]. We also introduce a stable density-inversion method that is applicable to time-dependent and ground-state density functional theories and their extensions, including those discussed in this work. PMID:26574438
Current density partitioning in time-dependent current density functional theory
Mosquera, Martín A.; Wasserman, Adam; Department of Physics, Purdue University, West Lafayette, Indiana 47907
2014-05-14
We adapt time-dependent current density functional theory to allow for a fragment-based solution of the many-electron problem of molecules in the presence of time-dependent electric and magnetic fields. Regarding a molecule as a set of non-interacting subsystems that individually evolve under the influence of an auxiliary external electromagnetic vector-scalar potential pair, the partition 4-potential, we show that there are one-to-one mappings between this auxiliary potential, a sharply-defined set of fragment current densities, and the total current density of the system. The partition electromagnetic (EM) 4-potential is expressed in terms of the real EM 4-potential of the system and a gluing EM 4-potential that accounts for exchange-correlation effects and mutual interaction forces between fragments that are required to yield the correct electron dynamics. We prove the zero-force theorem for the fragmented system, establish a variational formulation in terms of action functionals, and provide a simple illustration for a charged particle in a ring.
Sissay, Adonay; Abanador, Paul; Mauger, François; Gaarde, Mette; Schafer, Kenneth J; Lopata, Kenneth
2016-09-01
Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals. PMID:27608987
Leirs, H.; Stenseth, N.C.; Nichols, J.D.; Hines, J.E.; Verhagen, R.; Verheyen, W.
1997-01-01
Ecology has long been troubled by the controversy over how populations are regulated. Some ecologists focus on the role of environmental effects, whereas others argue that density-dependent feedback mechanisms are central. The relative importance of both processes is still hotly debated, but clear examples of both processes acting in the same population are rare. Keyfactor analysis (regression of population changes on possible causal factors) and time-series analysis are often used to investigate the presence of density dependence, but such approaches may be biased and provide no information on actual demographic rates. Here we report on both density-dependent and density-independent effects in a murid rodent pest species, the multimammate rat Mastomys natalensis (Smith, 1834), using statistical capture-recapture models. Both effects occur simultaneously, but we also demonstrate that they do not affect all demographic rates in the same way. We have incorporated the obtained estimates of demographic rates in a population dynamics model and show that the observed dynamics are affected by stabilizing nonlinear density-dependent components coupled with strong deterministic and stochastic seasonal components.
Time-dependent local density measurements in unsteady flows
NASA Technical Reports Server (NTRS)
Mckenzie, R. L.; Monson, D. J.; Exberger, R. J.
1979-01-01
A laser-induced fluorescence technique for measuring the relative time-dependent density fluctuations in unsteady or turbulent flows is demonstrated. Using a 1.5-W continuous-wave Kr(+) laser, measurements have been obtained in 0.1-mm diameter by 1-mm-long sampling volumes in a Mach 3 flow of N2 seeded with biacetyl vapor. A signal amplitude resolution of 2% was achieved for a detection frequency bandwidth of 10 kHz. The measurement uncertainty was found to be dominated by noise behaving as photon statistical noise. The practical limits of signal-to-noise ratios have been characterized for a wide range of detection frequency bandwidths that encompasses those of interest in supersonic turbulence measurements.
Time-dependent local density measurements in unsteady flows
NASA Technical Reports Server (NTRS)
Mckenzie, R. L.; Monson, D. J.; Exberger, R. J.
1979-01-01
A laser-induced fluorescence technique for measuring the relative time-dependent density fluctuations in unsteady or turbulent flows is demonstrated. Using a 1.5-W continuous-wave Kr(+) laser, measurements have been obtained in 0.1-mm-diameter by 1-mm-long sampling volumes in a Mach 3 flow of N2 seeded with biacetyl vapor. A signal amplitude resolution of 2% was achieved for a detection frequency bandwidth of 10 kHz. The measurement uncertainty was found to be dominated by noise behaving as photon statistical noise. The practical limits of signal-to-noise ratios have been characterized for a wide range of detection frequency bandwidths that encompasses those of interest in supersonic turbulence measurements.
Density Dependence Triggers Runaway Selection of Reduced Senescence
Seymour, Robert M; Doncaster, C. Patrick
2007-01-01
In the presence of exogenous mortality risks, future reproduction by an individual is worth less than present reproduction to its fitness. Senescent aging thus results inevitably from transferring net fertility into younger ages. Some long-lived organisms appear to defy theory, however, presenting negligible senescence (e.g., hydra) and extended lifespans (e.g., Bristlecone Pine). Here, we investigate the possibility that the onset of vitality loss can be delayed indefinitely, even accepting the abundant evidence that reproduction is intrinsically costly to survival. For an environment with constant hazard, we establish that natural selection itself contributes to increasing density-dependent recruitment losses. We then develop a generalized model of accelerating vitality loss for analyzing fitness optima as a tradeoff between compression and spread in the age profile of net fertility. Across a realistic spectrum of senescent age profiles, density regulation of recruitment can trigger runaway selection for ever-reducing senescence. This novel prediction applies without requirement for special life-history characteristics such as indeterminate somatic growth or increasing fecundity with age. The evolution of nonsenescence from senescence is robust to the presence of exogenous adult mortality, which tends instead to increase the age-independent component of vitality loss. We simulate examples of runaway selection leading to negligible senescence and even intrinsic immortality. PMID:18166075
Incorporating density dependence into the directed-dispersal hypothesis.
Spiegel, Orr; Nathan, Ran
2010-05-01
The directed-dispersal (DrD) hypothesis, one of the main explanations for the adaptive value of seed dispersal, asserts that enhanced (nonrandom) arrival to favorable establishment sites is advantageous for plant fitness. However, as anticipated by the ideal free distribution theory, enhanced seed deposition may impair site suitability by increasing density-dependent mortality, thus negating the advantage postulated by the DrD hypothesis. Although the role of density effects is thoroughly discussed in the seed-dispersal literature, this DrD paradox remains largely overlooked. The paradox, however, may be particularly pronounced in animal-mediated dispersal systems, in which DrD is relatively common, because animals tend to generate local seed aggregations due to their nonrandom movements. To investigate possible solutions to the DrD paradox, we first introduce a simple analytical model that calculates the optimal DrD level at which seed arrival to favorable establishment sites yields maximal fitness gain in comparison to a null model of random arrival. This model predicts intermediate optimal DrD levels that correspond to various attributes of the plants, the dispersers, and the habitat. We then use a simulation model to explore the temporal dynamics of the invasion process of the DrD strategy in a randomly dispersed population, and the resistance of a DrD population against invasion of other dispersal strategies. This model demonstrates that some properties of the invasion process (e.g., mutant persistence ratio in the population and generations until initial establishment) are facilitated by high DrD levels, and not by intermediate levels as expected from the analytical model. These results highlight the need to revise the DrD hypothesis to include the countering effects of density-dependent mortality inherently imposed by enhanced arrival of seeds to specific sites. We illustrate how the revised hypothesis can elucidate previous results from empirical studies
A new approach for estimating the density of liquids.
Sakagami, T; Fuchizaki, K; Ohara, K
2016-10-01
We propose a novel approach with which to estimate the density of liquids. The approach is based on the assumption that the systems would be structurally similar when viewed at around the length scale (inverse wavenumber) of the first peak of the structure factor, unless their thermodynamic states differ significantly. The assumption was implemented via a similarity transformation to the radial distribution function to extract the density from the structure factor of a reference state with a known density. The method was first tested using two model liquids, and could predict the densities within an error of several percent unless the state in question differed significantly from the reference state. The method was then applied to related real liquids, and satisfactory results were obtained for predicted densities. The possibility of applying the method to amorphous materials is discussed. PMID:27494268
The dependence of ZnO photoluminescence efficiency on excitation conditions and defect densities
Simmons, Jay G.; Liu, Jie; Foreman, John V.; Everitt, Henry O.
2013-11-11
The quantum efficiencies of both the band edge and deep-level defect emission from annealed ZnO powders were measured as a function of excitation fluence and wavelength from a tunable sub-picosecond source. A simple model of excitonic decay reproduces the observed excitation dependence of rate constants and associated trap densities for all radiative and nonradiative processes. The analysis explores how phosphor performance deteriorates as excitation fluence and energy increase, provides an all-optical approach for estimating the number density of defects responsible for deep-level emission, and yields new insights for designing efficient ZnO-based phosphors.
Linear-response calculation in the time-dependent density functional theory
Nakatsukasa, Takashi; Inakura, Tsunenori; Avogadro, Paolo; Ebata, Shuichiro; Sato, Koichi; Yabana, Kazuhiro
2012-11-12
Linear response calculations based on the time-dependent density-functional theory are presented. Especially, we report results of the finite amplitude method which we have recently proposed as an alternative and feasible approach to the (quasiparticle-)random-phase approximation. Calculated properties of the giant resonances and low-energy E1 modes are discussed. We found a universal linear correlation between the low-energy E1 strength and the neutron skin thickness.
Density dependence in marine fish populations revealed at small and large spatial scales.
Johnson, Darren W
2006-02-01
Experimental manipulation of population density has frequently been used to demonstrate demographic density dependence. However, such studies are usually small scale and typically provide evidence of spatial (within-generation) density dependence. It is often unclear whether small-scale, experimental tests of spatial density dependence will accurately describe temporal (between-generation) density dependence required for population regulation. Understanding the mechanisms generating density dependence may provide a link between spatial experiments and temporal regulation of populations. In this study, I manipulated the density of recently settled kelp rockfish (Sebastes atrovirens) in both the presence and absence of predators to test for density-dependent mortality and whether predation was the mechanism responsible. I also examined mortality of rockfish cohorts within kelp beds throughout central California to evaluate temporal (between-generation) density dependence in mortality. Experiments suggested that short-term behavioral responses of predators and/or a shortage of prey refuges caused spatial density dependence. Temporal density dependence in mortality was also detected at larger spatial scales for several species of rockfish. It is likely that short-term responses of predators generated both spatial and temporal density dependence in mortality. Spatial experiments that describe the causal mechanisms generating density dependence may therefore be valuable in describing temporal density dependence and population regulation. PMID:16637357
Time-dependent density functional theory of extreme environments
NASA Astrophysics Data System (ADS)
Shulenburger, Luke; Desjarlais, Michael; Magyar, Rudolph
2013-04-01
We describe the challenges involved when using time-dependent density functional theory (TDDFT) to describe warm dense matter (WDM) within a plane-wave, real-time formulation. WDM occurs under conditions of temperature and pressure (over 1000 K and 1 Mbar) where plasma physics meets condensed matter physics. TDDFT is especially important in this regime as it can describe ions and electrons strongly out of equilibrium. Several theoretical challenges must be overcome including assignment of initial state orbitals, choice of time-propogation scheme, treatment of PAW potentials, and inclusion of non-adiabatic effects in the potential energy surfaces. The results of these simulations are critical in several applications. For example, we will explain how the TDDFT calculation can resolve modeling inconsistencies in X-ray Thompson cross-sections, thereby improving an important temperature diagnostic in experiments. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.
Nuclear collective excitations: A relativistic density functional approach
NASA Astrophysics Data System (ADS)
Piekarewicz, J.
2015-08-01
Density functional theory provides the most promising, and likely unique, microscopic framework to describe nuclear systems ranging from finite nuclei to neutron stars. Properly optimized energy density functionals define a new paradigm in nuclear theory where predictive capability is possible and uncertainty quantification is demanded. Moreover, density functional theory offers a consistent approach to the linear response of the nuclear ground state. In this paper, we review the fundamental role played by nuclear collective modes in uncovering novel excitations and in guiding the optimization of the density functional. Indeed, without collective excitations the determination of the density functional remains incomplete. Without collective excitations, the equation of state of neutron-rich matter continues to be poorly constrained. We conclude with a discussion of some of the remaining challenges in this field and propose a path forward to address these challenges.
Physical interpretation of time-dependent Hartree-Fock density matrix for heavy ion scattering
NASA Astrophysics Data System (ADS)
Klein, Abraham; Umar, A. S.
1987-05-01
We suggest a quantum mechanical interpretation of the density matrix of the time-dependent Hartree-Fock theory for heavy ion scattering. We show how with this interpretation the time-dependent Hartree-Fock equations can be derived provided we admit (i) a generalized factorization of a suitably defined average of two-body density matrix elements in terms of a sum of products of the corresponding one-particle elements and (ii) additional semiclassical approximations which convert a sum of products into an antisymmetric product of sums. These ideas, previously recognized within the framework of soliton models, are extended here to include inelastic processes with the excitation of collective modes as the mechanism for producing deep inelastic scattering. An essential feature of the approach is that it provides, in principle, a theoretical method of obtaining exclusive amplitudes. We describe how these might be calculated.
Towards time-dependent current-density-functional theory in the non-linear regime
Escartín, J. M.; Vincendon, M.; Dinh, P. M.; Suraud, E.; Romaniello, P.; Reinhard, P.-G.
2015-02-28
Time-Dependent Density-Functional Theory (TDDFT) is a well-established theoretical approach to describe and understand irradiation processes in clusters and molecules. However, within the so-called adiabatic local density approximation (ALDA) to the exchange-correlation (xc) potential, TDDFT can show insufficiencies, particularly in violently dynamical processes. This is because within ALDA the xc potential is instantaneous and is a local functional of the density, which means that this approximation neglects memory effects and long-range effects. A way to go beyond ALDA is to use Time-Dependent Current-Density-Functional Theory (TDCDFT), in which the basic quantity is the current density rather than the density as in TDDFT. This has been shown to offer an adequate account of dissipation in the linear domain when the Vignale-Kohn (VK) functional is used. Here, we go beyond the linear regime and we explore this formulation in the time domain. In this case, the equations become very involved making the computation out of reach; we hence propose an approximation to the VK functional which allows us to calculate the dynamics in real time and at the same time to keep most of the physics described by the VK functional. We apply this formulation to the calculation of the time-dependent dipole moment of Ca, Mg and Na{sub 2}. Our results show trends similar to what was previously observed in model systems or within linear response. In the non-linear domain, our results show that relaxation times do not decrease with increasing deposited excitation energy, which sets some limitations to the practical use of TDCDFT in such a domain of excitations.
Towards time-dependent current-density-functional theory in the non-linear regime
NASA Astrophysics Data System (ADS)
Escartín, J. M.; Vincendon, M.; Romaniello, P.; Dinh, P. M.; Reinhard, P.-G.; Suraud, E.
2015-02-01
Time-Dependent Density-Functional Theory (TDDFT) is a well-established theoretical approach to describe and understand irradiation processes in clusters and molecules. However, within the so-called adiabatic local density approximation (ALDA) to the exchange-correlation (xc) potential, TDDFT can show insufficiencies, particularly in violently dynamical processes. This is because within ALDA the xc potential is instantaneous and is a local functional of the density, which means that this approximation neglects memory effects and long-range effects. A way to go beyond ALDA is to use Time-Dependent Current-Density-Functional Theory (TDCDFT), in which the basic quantity is the current density rather than the density as in TDDFT. This has been shown to offer an adequate account of dissipation in the linear domain when the Vignale-Kohn (VK) functional is used. Here, we go beyond the linear regime and we explore this formulation in the time domain. In this case, the equations become very involved making the computation out of reach; we hence propose an approximation to the VK functional which allows us to calculate the dynamics in real time and at the same time to keep most of the physics described by the VK functional. We apply this formulation to the calculation of the time-dependent dipole moment of Ca, Mg and Na2. Our results show trends similar to what was previously observed in model systems or within linear response. In the non-linear domain, our results show that relaxation times do not decrease with increasing deposited excitation energy, which sets some limitations to the practical use of TDCDFT in such a domain of excitations.
Towards time-dependent current-density-functional theory in the non-linear regime.
Escartín, J M; Vincendon, M; Romaniello, P; Dinh, P M; Reinhard, P-G; Suraud, E
2015-02-28
Time-Dependent Density-Functional Theory (TDDFT) is a well-established theoretical approach to describe and understand irradiation processes in clusters and molecules. However, within the so-called adiabatic local density approximation (ALDA) to the exchange-correlation (xc) potential, TDDFT can show insufficiencies, particularly in violently dynamical processes. This is because within ALDA the xc potential is instantaneous and is a local functional of the density, which means that this approximation neglects memory effects and long-range effects. A way to go beyond ALDA is to use Time-Dependent Current-Density-Functional Theory (TDCDFT), in which the basic quantity is the current density rather than the density as in TDDFT. This has been shown to offer an adequate account of dissipation in the linear domain when the Vignale-Kohn (VK) functional is used. Here, we go beyond the linear regime and we explore this formulation in the time domain. In this case, the equations become very involved making the computation out of reach; we hence propose an approximation to the VK functional which allows us to calculate the dynamics in real time and at the same time to keep most of the physics described by the VK functional. We apply this formulation to the calculation of the time-dependent dipole moment of Ca, Mg and Na2. Our results show trends similar to what was previously observed in model systems or within linear response. In the non-linear domain, our results show that relaxation times do not decrease with increasing deposited excitation energy, which sets some limitations to the practical use of TDCDFT in such a domain of excitations. PMID:25725723
Continuous Dependence on the Density for Stratified Steady Water Waves
NASA Astrophysics Data System (ADS)
Chen, Robin Ming; Walsh, Samuel
2016-02-01
There are two distinct regimes commonly used to model traveling waves in stratified water: continuous stratification, where the density is smooth throughout the fluid, and layer-wise continuous stratification, where the fluid consists of multiple immiscible strata. The former is the more physically accurate description, but the latter is frequently more amenable to analysis and computation. By the conservation of mass, the density is constant along the streamlines of the flow; the stratification can therefore be specified by prescribing the value of the density on each streamline. We call this the streamline density function. Our main result states that, for every smoothly stratified periodic traveling wave in a certain small-amplitude regime, there is an L ∞ neighborhood of its streamline density function such that, for any piecewise smooth streamline density function in that neighborhood, there is a corresponding traveling wave solution. Moreover, the mapping from streamline density function to wave is Lipschitz continuous in a certain function space framework. As this neighborhood includes piecewise smooth densities with arbitrarily many jump discontinues, this theorem provides a rigorous justification for the ubiquitous practice of approximating a smoothly stratified wave by a layered one. We also discuss some applications of this result to the study of the qualitative features of such waves.
The multi-configurational time-dependent Hartree approach revisited
Manthe, Uwe
2015-06-28
The multi-configurational time-dependent Hartree (MCTDH) approach facilitates accurate high-dimensional quantum dynamics simulations. In the approach, the wavefunction is expanded in a direct product of self-adapting time-dependent single-particle functions (SPFs). The equations of motion for the expansion coefficients and the SPFs are obtained via the Dirac-Frenkel variational principle. While this derivation yields well-defined differential equations for the motion of occupied SPFs, singularities in the working equations resulting from unoccupied SPFs have to be removed by a regularization procedure. Here, an alternative derivation of the MCTDH equations of motion is presented. It employs an analysis of the time-dependence of the single-particle density matrices up to second order. While the analysis of the first order terms yields the known equations of motion for the occupied SPFs, the analysis of the second order terms provides new equations which allow one to identify optimal choices for the unoccupied SPFs. The effect of the optimal choice of the unoccupied SPFs on the structure of the MCTDH equations of motion and their regularization is discussed. Generalized equations applicable in the multi-layer MCTDH framework are presented. Finally, the effects resulting from the initial choice of the unoccupied SPFs are illustrated by a simple numerical example.
The multi-configurational time-dependent Hartree approach revisited.
Manthe, Uwe
2015-06-28
The multi-configurational time-dependent Hartree (MCTDH) approach facilitates accurate high-dimensional quantum dynamics simulations. In the approach, the wavefunction is expanded in a direct product of self-adapting time-dependent single-particle functions (SPFs). The equations of motion for the expansion coefficients and the SPFs are obtained via the Dirac-Frenkel variational principle. While this derivation yields well-defined differential equations for the motion of occupied SPFs, singularities in the working equations resulting from unoccupied SPFs have to be removed by a regularization procedure. Here, an alternative derivation of the MCTDH equations of motion is presented. It employs an analysis of the time-dependence of the single-particle density matrices up to second order. While the analysis of the first order terms yields the known equations of motion for the occupied SPFs, the analysis of the second order terms provides new equations which allow one to identify optimal choices for the unoccupied SPFs. The effect of the optimal choice of the unoccupied SPFs on the structure of the MCTDH equations of motion and their regularization is discussed. Generalized equations applicable in the multi-layer MCTDH framework are presented. Finally, the effects resulting from the initial choice of the unoccupied SPFs are illustrated by a simple numerical example. PMID:26133412
Exact conditions on the temperature dependence of density functionals
NASA Astrophysics Data System (ADS)
Burke, K.; Smith, J. C.; Grabowski, P. E.; Pribram-Jones, A.
2016-05-01
Universal exact conditions guided the construction of most ground-state density functional approximations in use today. We derive the relation between the entropy and Mermin free energy density functionals for thermal density functional theory. Both the entropy and sum of kinetic and electron-electron repulsion functionals are shown to be monotonically increasing with temperature, while the Mermin functional is concave downwards. Analogous relations are found for both exchange and correlation. The importance of these conditions is illustrated in two extremes: the Hubbard dimer and the uniform gas.
The viscosity of gaseous propane and its initial density dependence
NASA Astrophysics Data System (ADS)
Vogel, E.
1995-11-01
Results of five series of high-precision viscosity measurements on gaseous propane, each differing in density, are reported. The measurements were performed in a quartz oscillating-disk viscometer with small gaps from room temperature up to about 625 K and for densities between 0.01 and 0.05 mol · L-1. The experimental data were evaluated with a first-order expansion, in terms of density, for the viscosity. Reduced values of the second viscosity virial coefficients deduced from the zero-density and initial-density viscosity coefficients for propane and for further n-alkanes are in close agreement with the theoretical representation of the Rainwater-Friend theory for the potential parameter ratios by Bich and Vogel. A new representation of the viscosity of propane in the limit of zero density is provided using the new experimental data and some data sets from literature. The universal correlation based on the extended principle of corresponding states extends over the temperature range 293 to 625 K with an uncertainty of ±0.5 % and deviates from earlier representations by about 1 % at the upper temperature limit.
The viscosity of gaseous propane and its initial density dependence
Vogel, E.
1995-11-01
Results of five series of high-precision viscosity measurements on gaseous propane, each differing in density, are reported. The measurements were performed in a quartz oscillating-disk viscometer with small gaps from room temperature up to about 625 K and for densities between 0.01 and 0.05 mol {center_dot} L{sup -1}. The experimental data were evaluated with a first-order expansion, in terms of density, for the viscosity. Reduced values of the second viscosity virial coefficients deduced from the zero-density and initial-density viscosity coefficients for propane and for further n-alkanes are in close agreement with the theoretical representation of the Rainwater-Friend theory for the potential parameter ratios by Bich and Vogel. A new representation of the viscosity of propane in the limit of zero density is provided using the new experimental data and some data sets from literature. The universal correlation based on the extended principle of corresponding states extends over the temperature range 293 to 625 K with an uncertainty of {plus_minus}0.5% and deviates from earlier representations by about 1% at the upper temperature limit.
Electrical conductivity of metals from real-time time-dependent density functional theory
NASA Astrophysics Data System (ADS)
Andrade, Xavier; Correa, Alfredo
In this presentation, I will discuss how to apply real-time electron dynamics to study electronic currents in crystalline systems and, in particular, how to use this method to predict electrical conductivities in different regimes. This approach presents many interesting theoretical challenges associated to the representation of bulk systems as infinitely periodic. For example, in order to induce electronic currents in the system, we use a gauge transformation that allows us to include finite electric fields in the simulation. We have implemented this approach using time-dependent density functional theory (TDDFT). This implementation allows us to induce, measure and visualize the current density as a function of time, in simulations with thousands of electrons (hundreds and even thousands of atoms). We have found that real-time TDDFT can describe how currents naturally decay in metals. From this dissipation process we can directly calculate the frequency-dependent conductivity, including the direct current (DC) conductivity that is not accessible from linear-response approaches like Kubo-Greenwood.
Mechanisms of density dependence in ducks: importance of space and per capita food.
Nummi, Petri; Holopainen, Sari; Rintala, Jukka; Pöysä, Hannu
2015-03-01
The growth rate of populations usually varies over time, often in a density-dependent manner. Despite the large amount of literature on density dependence, relatively little is known of the mechanisms underlying the density-dependent processes affecting populations, especially per capita natality. We performed a 20-year study on the density dependence of brood production in two duck species differing in the stability of habitat use. Our study was conducted in a boreal watershed in southern Finland. We predicted that a diving duck common goldeneye Bucephala clangula, with more stable habitat use, would show stronger density dependence than a dabbling duck common teal Anas crecca. We investigated reproductive output in relation to the duck pair density per se as well as in relation to per capita food availability. As predicted, the reproductive output of the goldeneye showed a more density-dependent pattern than that of the teal. The number of goldeneye broods per pair decreased when the pair density increased. This was not the case with the teal. However, when the breeding success was measured by taking into account per capita food availability, both species showed density dependence. Our results imply that the occurrence of density dependent processes may vary even in sympatric ducks breeding in the same, relatively stable landscape. Our analysis also emphasizes that it is important to take into account per capita resource availability when studying the density dependence of breeding success. Both findings have important implications for the management and conservation of species. PMID:25398723
Petrenko, Taras; Kossmann, Simone; Neese, Frank
2011-02-01
In this paper, we present the implementation of efficient approximations to time-dependent density functional theory (TDDFT) within the Tamm-Dancoff approximation (TDA) for hybrid density functionals. For the calculation of the TDDFT/TDA excitation energies and analytical gradients, we combine the resolution of identity (RI-J) algorithm for the computation of the Coulomb terms and the recently introduced "chain of spheres exchange" (COSX) algorithm for the calculation of the exchange terms. It is shown that for extended basis sets, the RIJCOSX approximation leads to speedups of up to 2 orders of magnitude compared to traditional methods, as demonstrated for hydrocarbon chains. The accuracy of the adiabatic transition energies, excited state structures, and vibrational frequencies is assessed on a set of 27 excited states for 25 molecules with the configuration interaction singles and hybrid TDDFT/TDA methods using various basis sets. Compared to the canonical values, the typical error in transition energies is of the order of 0.01 eV. Similar to the ground-state results, excited state equilibrium geometries differ by less than 0.3 pm in the bond distances and 0.5° in the bond angles from the canonical values. The typical error in the calculated excited state normal coordinate displacements is of the order of 0.01, and relative error in the calculated excited state vibrational frequencies is less than 1%. The errors introduced by the RIJCOSX approximation are, thus, insignificant compared to the errors related to the approximate nature of the TDDFT methods and basis set truncation. For TDDFT/TDA energy and gradient calculations on Ag-TB2-helicate (156 atoms, 2732 basis functions), it is demonstrated that the COSX algorithm parallelizes almost perfectly (speedup ~26-29 for 30 processors). The exchange-correlation terms also parallelize well (speedup ~27-29 for 30 processors). The solution of the Z-vector equations shows a speedup of ~24 on 30 processors. The
NASA Astrophysics Data System (ADS)
Petrenko, Taras; Kossmann, Simone; Neese, Frank
2011-02-01
In this paper, we present the implementation of efficient approximations to time-dependent density functional theory (TDDFT) within the Tamm-Dancoff approximation (TDA) for hybrid density functionals. For the calculation of the TDDFT/TDA excitation energies and analytical gradients, we combine the resolution of identity (RI-J) algorithm for the computation of the Coulomb terms and the recently introduced "chain of spheres exchange" (COSX) algorithm for the calculation of the exchange terms. It is shown that for extended basis sets, the RIJCOSX approximation leads to speedups of up to 2 orders of magnitude compared to traditional methods, as demonstrated for hydrocarbon chains. The accuracy of the adiabatic transition energies, excited state structures, and vibrational frequencies is assessed on a set of 27 excited states for 25 molecules with the configuration interaction singles and hybrid TDDFT/TDA methods using various basis sets. Compared to the canonical values, the typical error in transition energies is of the order of 0.01 eV. Similar to the ground-state results, excited state equilibrium geometries differ by less than 0.3 pm in the bond distances and 0.5° in the bond angles from the canonical values. The typical error in the calculated excited state normal coordinate displacements is of the order of 0.01, and relative error in the calculated excited state vibrational frequencies is less than 1%. The errors introduced by the RIJCOSX approximation are, thus, insignificant compared to the errors related to the approximate nature of the TDDFT methods and basis set truncation. For TDDFT/TDA energy and gradient calculations on Ag-TB2-helicate (156 atoms, 2732 basis functions), it is demonstrated that the COSX algorithm parallelizes almost perfectly (speedup ˜26-29 for 30 processors). The exchange-correlation terms also parallelize well (speedup ˜27-29 for 30 processors). The solution of the Z-vector equations shows a speedup of ˜24 on 30 processors. The
Density dependent stopping power and muon sticking in muon catalyzed D-T fusion
Rafelski, H.E.; Mueller, B.
1988-12-27
The origin of the experimentally observed (1) density dependence of the muon alpha sticking fraction ..omega../sub s/ in muon catalyzed deuterium- tritium fusion is investigated. We show that the reactivation probability depends sensitively on the target stopping power at low ion velocities. The density dependence of the stopping power for a singly charged projectile in liquid heavy hydrogen is parametrized to simulate possible screening effects and a density dependent effective ionization potential. We find that, in principle, a description of the measured density dependence is possible, but the required parameters appear too large. Also, the discrepancy with observed (He..mu..) X-ray data widens.
Density dependence, whitebark pine, and vital rates of grizzly bears
van Manen, Frank T.; Haroldson, Mark A.; Bjornlie, Daniel D; Ebinger, Michael R.; Thompson, Daniel J.; Costello, Cecily M; White, Gary C.
2016-01-01
Understanding factors influencing changes in population trajectory is important for effective wildlife management, particularly for populations of conservation concern. Annual population growth of the grizzly bear (Ursus arctos) population in the Greater Yellowstone Ecosystem, USA has slowed from 4.2–7.6% during 1983–2001 to 0.3–2.2% during 2002–2011. Substantial changes in availability of a key food source and bear population density have occurred. Whitebark pine (Pinus albicaulis), the seeds of which are a valuable but variable fall food for grizzly bears, has experienced substantial mortality primarily due to a mountain pine beetle (Dendroctonus ponderosae) outbreak that started in the early 2000s. Positive growth rates of grizzly bears have resulted in populations reaching high densities in some areas and have contributed to continued range expansion. We tested research hypotheses to examine if changes in vital rates detected during the past decade were more associated with whitebark pine decline or, alternatively, increasing grizzly bear density. We focused our assessment on known-fate data to estimate survival of cubs-of-the-year (cubs), yearlings, and independent bears (≥2 yrs), and reproductive transition of females from having no offspring to having cubs. We used spatially and temporally explicit indices for grizzly bear density and whitebark pine mortality as individual covariates. Models indicated moderate support for an increase in survival of independent male bears over 1983–2012, whereas independent female survival did not change. Cub survival, yearling survival, and reproductive transition from no offspring to cubs all changed during the 30-year study period, with lower rates evident during the last 10–15 years. Cub survival and reproductive transition were negatively associated with an index of grizzly bear density, indicating greater declines where bear densities were higher. Our analyses did not support a similar relationship for the
Experimental evidence for density-dependent reproduction in a cooperatively breeding passerine.
Brouwer, Lyanne; Tinbergen, Joost M; Both, Christiaan; Bristol, Rachel; Richardson, David S; Komdeur, Jan
2009-03-01
Temporal variation in survival, fecundity, and dispersal rates is associated with density-dependent and density-independent processes. Stable natural populations are expected to be regulated by density-dependent factors. However, detecting this by investigating natural variation in density is difficult because density-dependent and independent factors affecting population dynamics may covary. Therefore, experiments are needed to assess the density dependence of demographic rates. In this study, we investigate the effect of density on demographic rates of the Seychelles Warbler (Acrocephalus sechellensis). This species, endemic to a few islands in the Indian Ocean, went through a severe population bottleneck in the middle of the last century, with only approximately 30 individuals left on one small island, but has since recovered. Our monitoring shows that since reaching the island's carrying capacity, population density has remained stable. However, we detected neither density-dependent reproduction nor survival on the basis of natural density variation during this stable period. For conservation reasons, new populations have been established by transferring birds to nearby suitable islands. Using the change of numbers during the process of saturation as a natural experiment, we investigated whether we can detect regulation of numbers via density-dependent survival and reproduction within these new populations. We found that populations were mainly regulated by density-dependent reproduction, and not survival. Variation in density between islands can be explained by food abundance, measured as insect density. Islands with the highest insect densities also had the highest bird densities and the largest breeding groups. Consequently, we suggest that the density-dependent effect on reproduction is caused by competition for food. PMID:19341143
Predators reverse the direction of density dependence for juvenile salmon mortality.
Ward, Darren M; Nislow, Keith H; Folt, Carol L
2008-06-01
The effect of predators on prey populations depends on how predator-caused mortality changes with prey population density. Predators can enforce density-dependent prey mortality and contribute to population stability, but only if they have a positive numerical or behavioral response to increased prey density. Otherwise, predator saturation can result in inversely density-dependent mortality, destabilizing prey populations and increasing extinction risk. Juvenile salmon and trout provide some of the clearest empirical examples of density-dependent mortality in animal populations. However, although juvenile salmon are very vulnerable to predators, the demographic effects of predators on juvenile salmon are unknown. We tested the interactive effects of predators and population density on the mortality of juvenile Atlantic salmon (Salmo salar) using controlled releases of salmon in natural streams. We introduced newly hatched juvenile salmon at three population density treatments in six study streams, half of which contained slimy sculpin (Cottus cognatus), a common generalist predator (18 release sites in total, repeated over two summers). Sculpin reversed the direction of density dependence for juvenile salmon mortality. Salmon mortality was density dependent in streams with no sculpin, but inversely density dependent in streams where sculpin were abundant. Such predator-mediated inverse density dependence is especially problematic for prey populations suppressed by other factors, thereby presenting a fundamental challenge to persistence of rare populations and restoration of extirpated populations. PMID:18317816
Density Dependent Functional Forms Drive Compensation in Populations Exposed to Stressors
The interaction between density dependence (DD) and environmental stressors can result in a compensatory or synergistic response in population growth, and population models that use density-independent demographic rates or generic DD functions may be introducing bias into managem...
Relativistic Coulomb excitation within the time dependent superfluid local density approximation
Stetcu, I.; Bertulani, C. A.; Bulgac, A.; Magierski, P.; Roche, K. J.
2015-01-06
Within the framework of the unrestricted time-dependent density functional theory, we present for the first time an analysis of the relativistic Coulomb excitation of the heavy deformed open shell nucleus ^{238}U. The approach is based on the superfluid local density approximation formulated on a spatial lattice that can take into account coupling to the continuum, enabling self-consistent studies of superfluid dynamics of any nuclear shape. We compute the energy deposited in the target nucleus as a function of the impact parameter, finding it to be significantly larger than the estimate using the Goldhaber-Teller model. The isovector giant dipole resonance, the dipole pygmy resonance, and giant quadrupole modes are excited during the process. As a result, the one-body dissipation of collective dipole modes is shown to lead a damping width Γ↓≈0.4 MeV and the number of preequilibrium neutrons emitted has been quantified.
Effects of density dependence in a temperate forest in northeastern China
Yao, Jie; Zhang, Xinna; Zhang, Chunyu; Zhao, Xiuhai; von Gadow, Klaus
2016-01-01
Negative density dependence may cause reduced clustering among individuals of the same species, and evidence is accumulating that conspecific density-dependent self-thinning is an important mechanism regulating the spatial structure of plant populations. This study evaluates that specific density dependence in three very large observational studies representing three successional stages in a temperate forest in northeastern China. The methods include standard spatial point pattern analysis and a heterogeneous Poisson process as the null model to eliminate the effects of habitat heterogeneity. The results show that most of the species exhibit conspecific density-dependent self-thinning. In the early successional stage 11 of the 16 species, in the intermediate successional stage 18 of the 21 species and in the old growth stage all 21 species exhibited density dependence after removing the effects of habitat heterogeneity. The prevalence of density dependence thus varies among the three successional stages and exhibits an increase with increasing successional stage. The proportion of species showing density dependence varied depending on whether habitat heterogeneity was removed or not. Furthermore, the strength of density dependence is closely related with species abundance. Abundant species with high conspecific aggregation tend to exhibit greater density dependence than rare species. PMID:27604642
Effects of density dependence in a temperate forest in northeastern China.
Yao, Jie; Zhang, Xinna; Zhang, Chunyu; Zhao, Xiuhai; von Gadow, Klaus
2016-01-01
Negative density dependence may cause reduced clustering among individuals of the same species, and evidence is accumulating that conspecific density-dependent self-thinning is an important mechanism regulating the spatial structure of plant populations. This study evaluates that specific density dependence in three very large observational studies representing three successional stages in a temperate forest in northeastern China. The methods include standard spatial point pattern analysis and a heterogeneous Poisson process as the null model to eliminate the effects of habitat heterogeneity. The results show that most of the species exhibit conspecific density-dependent self-thinning. In the early successional stage 11 of the 16 species, in the intermediate successional stage 18 of the 21 species and in the old growth stage all 21 species exhibited density dependence after removing the effects of habitat heterogeneity. The prevalence of density dependence thus varies among the three successional stages and exhibits an increase with increasing successional stage. The proportion of species showing density dependence varied depending on whether habitat heterogeneity was removed or not. Furthermore, the strength of density dependence is closely related with species abundance. Abundant species with high conspecific aggregation tend to exhibit greater density dependence than rare species. PMID:27604642
Density approach to ballistic anomalous diffusion: An exact analytical treatment
NASA Astrophysics Data System (ADS)
Bologna, Mauro; Ascolani, Gianluca; Grigolini, Paolo
2010-04-01
This paper addresses the problem of deriving the probability distribution density of a diffusion process generated by a nonergodic dichotomous fluctuation using the Liouville equation (density method). The velocity of the diffusing particles fluctuates from the value of 1 to the value of -1, and back, with the distribution density of time durations τ of the two states proportional to 1/τμ in the asymptotic time limit. The adopted density method allows us to establish an exact analytical expression for the probability distribution density of the diffusion process generated by these fluctuations. Contrary to intuitive expectations, the central part of the diffusion distribution density is not left empty when moving from μ >2 (ergodic condition) to μ <2 (nonergodic condition). The intuitive expectation is realized for μ <μcr, with μcr≈1.6. For values of μ >μcr, the monomodal distribution density with a minimum at the origin is turned into a bimodal one, with a central bump whose intensity increases for μ →2. The exact theoretical treatment applies to the asymptotic time limit, which establishes for the diffusion process the ballistic scaling value δ =1. To assess the time evolution toward this asymptotic time condition, we use a numerical approach which relates the emergence of the central bump at μ =μcr with the generation of the ordinary scaling δ =0.5, which lasts for larger and larger times for μ coming closer and closer to the critical value μ =2. We assign to the waiting time distribution density two different analytical forms: one derived from the Manneville intermittence (MI) theory and one from the Mittag-Leffler (ML) survival probability. The adoption of the ML waiting time distribution density generates an exact analytical prediction, whereas the MI method allows us to get the same asymptotic time limit as the ML one for μ <2 as a result of an approximation. The joint adoption of these two waiting time distribution densities sheds
Broadcasting but not receiving: density dependence considerations for SETI signals
NASA Astrophysics Data System (ADS)
Smith, Reginald D.
2009-04-01
This paper develops a detailed quantitative model which uses the Drake equation and an assumption of an average maximum radio broadcasting distance by an communicative civilization. Using this basis, it estimates the minimum civilization density for contact between two civilizations to be probable in a given volume of space under certain conditions, the amount of time it would take for a first contact, and the question of whether reciprocal contact is possible.
How important is self-consistency for the dDsC density dependent dispersion correction?
Brémond, Éric; Corminboeuf, Clémence; Golubev, Nikolay; Steinmann, Stephan N.
2014-05-14
The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term summed over all atom pairs to standard density functional approximations. These corrections were originally based on atom pairwise parameters and, hence, had a strong touch of empiricism. To overcome such limitations, we recently proposed a robust system-dependent dispersion correction, dDsC, that is computed from the electron density and that provides a balanced description of both weak inter- and intramolecular interactions. From the theoretical point of view and for the sake of increasing reliability, we here verify if the self-consistent implementation of dDsC impacts ground-state properties such as interaction energies, electron density, dipole moments, geometries, and harmonic frequencies. In addition, we investigate the suitability of the a posteriori scheme for molecular dynamics simulations, for which the analysis of the energy conservation constitutes a challenging tests. Our study demonstrates that the post-SCF approach in an excellent approximation.
How important is self-consistency for the dDsC density dependent dispersion correction?
Brémond, Éric; Golubev, Nikolay; Steinmann, Stephan N; Corminboeuf, Clémence
2014-05-14
The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term summed over all atom pairs to standard density functional approximations. These corrections were originally based on atom pairwise parameters and, hence, had a strong touch of empiricism. To overcome such limitations, we recently proposed a robust system-dependent dispersion correction, dDsC, that is computed from the electron density and that provides a balanced description of both weak inter- and intramolecular interactions. From the theoretical point of view and for the sake of increasing reliability, we here verify if the self-consistent implementation of dDsC impacts ground-state properties such as interaction energies, electron density, dipole moments, geometries, and harmonic frequencies. In addition, we investigate the suitability of the a posteriori scheme for molecular dynamics simulations, for which the analysis of the energy conservation constitutes a challenging tests. Our study demonstrates that the post-SCF approach in an excellent approximation. PMID:24832324
Using time-dependent density functional theory in real time for calculating electronic transport
NASA Astrophysics Data System (ADS)
Schaffhauser, Philipp; Kümmel, Stephan
2016-01-01
We present a scheme for calculating electronic transport within the propagation approach to time-dependent density functional theory. Our scheme is based on solving the time-dependent Kohn-Sham equations on grids in real space and real time for a finite system. We use absorbing and antiabsorbing boundaries for simulating the coupling to a source and a drain. The boundaries are designed to minimize the effects of quantum-mechanical reflections and electrical polarization build-up, which are the major obstacles when calculating transport by applying an external bias to a finite system. We show that the scheme can readily be applied to real molecules by calculating the current through a conjugated molecule as a function of time. By comparing to literature results for the conjugated molecule and to analytic results for a one-dimensional model system we demonstrate the reliability of the concept.
Gilles, J R L; Lees, R S; Soliban, S M; Benedict, M Q
2011-03-01
Anopheles arabiensis Patton (Diptera: Culicidae) larvae were reared from hatching to the adult stage in the laboratory under a range of diet and larval concentrations using a factorial design. The range circumscribed most of the larval densities and diet concentrations that would allow larval growth and survival using the particular diet formulation and water volume we tested. We determined how these variables affected three outcomes, as follows: larval development rate, survival, and wing length. As has been reported previously, negative density dependence of survival as a function of increased larval density was the prevalent effect on all outcomes when diet was limiting. When diet was not limiting, density dependence was not observed, and three cases of overcompensatory survival were seen. We discuss these results in the context of diet and larval densities for mass rearing and the effect of larval competition on control strategies. PMID:21485365
Charge density-dependent strength of hydration and biological structure.
Collins, K D
1997-01-01
Small ions of high charge density (kosmotropes) bind water molecules strongly, whereas large monovalent ions of low charge density (chaotropes) bind water molecules weakly relative to the strength of water-water interactions in bulk solution. The standard heat of solution of a crystalline alkali halide is shown here to be negative (exothermic) only when one ion is a kosmotrope and the ion of opposite charge is a chaotrope; this standard heat of solution is known to become proportionally more positive as the difference between the absolute heats of hydration of the corresponding gaseous anion and cation decreases. This suggests that inner sphere ion pairs are preferentially formed between oppositely charged ions with matching absolute enthalpies of hydration, and that biological organization arises from the noncovalent association of moieties with matching absolute free energies of solution, except where free energy is expended to keep them apart. The major intracellular anions (phosphates and carboxylates) are kosmotropes, whereas the major intracellular monovalent cations (K+; arg, his, and lys side chains) are chaotropes; together they form highly soluble, solvent-separated ion pairs that keep the contents of the cell in solution. PMID:8994593
Density-dependence of functional spiking networks in vitro
Ham, Michael I; Gintautuas, Vadas; Rodriguez, Marko A; Bettencourt, Luis M A; Bennett, Ryan; Santa Maria, Cara L
2008-01-01
During development, the mammalian brain differentiates into specialized regions with unique functional abilities. While many factors contribute to this functional specialization, we explore the effect neuronal density can have on neuronal interactions. Two types of networks, dense (50,000 neurons and glia support cells) and sparse (12,000 neurons and glia support cells), are studied. A competitive first response model is applied to construct activation graphs that represent pairwise neuronal interactions. By observing the evolution of these graphs during development in vitro we observe that dense networks form activation connections earlier than sparse networks, and that link-!llltropy analysis of the resulting dense activation graphs reveals that balanced directional connections dominate. Information theoretic measures reveal in addition that early functional information interactions (of order 3) are synergetic in both dense and sparse networks. However, during development in vitro, such interactions become redundant in dense, but not sparse networks. Large values of activation graph link-entropy correlate strongly with redundant ensembles observed in the dense networks. Results demonstrate differences between dense and sparse networks in terms of informational groups, pairwise relationships, and activation graphs. These differences suggest that variations in cell density may result in different functional specialization of nervous system tissue also in vivo.
Frequency and Density-Dependent Selection on Life-History Strategies – A Field Experiment
Mappes, Tapio; Koivula, Minna; Koskela, Esa; Oksanen, Tuula A.; Savolainen, Tiina; Sinervo, Barry
2008-01-01
Negative frequency-dependence, which favors rare genotypes, promotes the maintenance of genetic variability and is of interest as a potential explanation for genetic differentiation. Density-dependent selection may also promote cyclic changes in frequencies of genotypes. Here we show evidence for both density-dependent and negative frequency-dependent selection on opposite life-history tactics (low or high reproductive effort, RE) in the bank vole (Myodes glareolus). Density-dependent selection was evident among the females with low RE, which were especially favored in low densities. Instead, both negative frequency-dependent and density-dependent selection were shown in females with high RE, which were most successful when they were rare in high densities. Furthermore, selection at the individual level affected the frequencies of tactics at the population level, so that the frequency of the rare high RE tactic increased significantly at high densities. We hypothesize that these two selection mechanisms (density- and negative frequency-dependent selection) may promote genetic variability in cyclic mammal populations. Nevertheless, it remains to be determined whether the origin of genetic variance in life-history traits is causally related to density variation (e.g. population cycles). PMID:18301764
Time-Dependent Density Functional Theory for Universal Quantum Computation
NASA Astrophysics Data System (ADS)
Tempel, David
2015-03-01
In this talk, I will discuss how the theorems of TDDFT can be applied to a class of qubit Hamiltonians that are universal for quantum computation. The theorems of TDDFT applied to universal Hamiltonians imply that single-qubit expectation values can be used as the basic variables in quantum computation and information theory, rather than wavefunctions. From a practical standpoint this opens the possibility of approximating observables of interest in quantum computations directly in terms of single-qubit quantities (i.e. as density functionals). Additionally, I will discuss how TDDFT provides an exact prescription for simulating universal Hamiltonians with other universal Hamiltonians that have different, and possibly easier-to-realize two-qubit interactions.
High temperature intensifies negative density dependence of fitness in red flour beetles
Halliday, William D; Thomas, Alison S; Blouin-Demers, Gabriel
2015-01-01
Competition for food, space, or other depletable resources has strong impacts on the fitness of organisms and can lead to a pattern known as negative density dependence, where fitness decreases as population density increases. Yet, many resources that have strong impacts on fitness are nondepletable (e.g., moisture or temperature). How do these nondepletable resources interact with depletable resources to modify negative density dependence? We tested the hypothesis that negative density dependence is modulated by temperature in red flour beetles and tested the prediction that the strength of negative density dependence should decrease as temperature decreases. We measured the number of eggs laid, offspring development time, and the number of offspring that reached maturity at three temperatures and two food treatment combinations as we simultaneously manipulated adult population density. We demonstrated that low temperatures weaken negative density dependence in the number of eggs laid; this pattern was most evident when food was abundant. Density had no effect on development time, but low temperatures increased development time. The percent of eggs that emerged as adults decreased with both density and temperature and increased with food. Temperature, an abiotic driver, can thus modulate density-dependent processes in ectotherms. Therefore, models of population growth for ectotherms should incorporate the effects of temperature. PMID:25798223
Density-dependent effects on group size are sex-specific in a gregarious ungulate.
Vander Wal, Eric; van Beest, Floris M; Brook, Ryan K
2013-01-01
Density dependence can have marked effects on social behaviors such as group size. We tested whether changes in population density of a large herbivore (elk, Cervus canadensis) affected sex-specific group size and whether the response was density- or frequency-dependent. We quantified the probability and strength of changes in group sizes and dispersion as population density changed for each sex. We used group size data from a population of elk in Manitoba, Canada, that was experimentally reduced from 1.20 to 0.67 elk/km(2) between 2002 and 2009. Our results indicated that functional responses of group size to population density are sex-specific. Females showed a positive density-dependent response in group size at population densities ≥0.70 elk/km(2) and we found evidence for a minimum group size at population density ≤0.70 elk/km(2). Changes in male group size were also density-dependent; however, the strength of the relationship was lower than for females. Density dependence in male group size was predominantly a result of fusion of solitary males into larger groups, rather than fusion among existing groups. Our study revealed that density affects group size of a large herbivore differently between males and females, which has important implications for the benefits e.g., alleviating predation risk, and costs of social behaviors e.g., competition for resources and mates, and intra-specific pathogen transmission. PMID:23326502
Density-Dependent Effects on Group Size Are Sex-Specific in a Gregarious Ungulate
Vander Wal, Eric; van Beest, Floris M.; Brook, Ryan K.
2013-01-01
Density dependence can have marked effects on social behaviors such as group size. We tested whether changes in population density of a large herbivore (elk, Cervus canadensis) affected sex-specific group size and whether the response was density- or frequency-dependent. We quantified the probability and strength of changes in group sizes and dispersion as population density changed for each sex. We used group size data from a population of elk in Manitoba, Canada, that was experimentally reduced from 1.20 to 0.67 elk/km2 between 2002 and 2009. Our results indicated that functional responses of group size to population density are sex-specific. Females showed a positive density-dependent response in group size at population densities ≥0.70 elk/km2 and we found evidence for a minimum group size at population density ≤0.70 elk/km2. Changes in male group size were also density-dependent; however, the strength of the relationship was lower than for females. Density dependence in male group size was predominantly a result of fusion of solitary males into larger groups, rather than fusion among existing groups. Our study revealed that density affects group size of a large herbivore differently between males and females, which has important implications for the benefits e.g., alleviating predation risk, and costs of social behaviors e.g., competition for resources and mates, and intra-specific pathogen transmission. PMID:23326502
Position-dependent mass quantum Hamiltonians: general approach and duality
NASA Astrophysics Data System (ADS)
Rego-Monteiro, M. A.; Rodrigues, Ligia M. C. S.; Curado, E. M. F.
2016-03-01
We analyze a general family of position-dependent mass (PDM) quantum Hamiltonians which are not self-adjoint and include, as particular cases, some Hamiltonians obtained in phenomenological approaches to condensed matter physics. We build a general family of self-adjoint Hamiltonians which are quantum mechanically equivalent to the non-self-adjoint proposed ones. Inspired by the probability density of the problem, we construct an ansatz for the solutions of the family of self-adjoint Hamiltonians. We use this ansatz to map the solutions of the time independent Schrödinger equations generated by the non-self-adjoint Hamiltonians into the Hilbert space of the solutions of the respective dual self-adjoint Hamiltonians. This mapping depends on both the PDM and on a function of position satisfying a condition that assures the existence of a consistent continuity equation. We identify the non-self-adjoint Hamiltonians here studied with a very general family of Hamiltonians proposed in a seminal article of Harrison (1961 Phys. Rev. 123 85) to describe varying band structures in different types of metals. Therefore, we have self-adjoint Hamiltonians that correspond to the non-self-adjoint ones found in Harrison’s article.
NASA Astrophysics Data System (ADS)
Bernasconi, Leonardo; Webster, Ross; Tomić, Stanko; Harrison, Nicholas M.
2012-05-01
We describe a unified formulation of time-dependent Hartree-Fock (TD-HF) and time-dependent density-functional theory (TD-DFT) for the accurate and efficient calculation of the optical response of infinite (periodic) systems. The method is formulated within the linear-response approximation, but it can easily be extended to include higher-order response contributions, and, in TD-DFT, it can treat with comparable computational efficiency purely local, semi-local or fully non-local approximations for the ground-state exchange-correlation (XC) functional and for the response TD-DFT XC kernel in the adiabatic approximation. At variance with existing methods for computing excitation energies based on the diagonalisation of suitable coupling matrices, or on the inversion of a dielectric matrix, our approach exploits an iterative procedure similar to a standard self-consistent field calculation. This results in a particularly efficient treatment of the coupling of excitations at different k points in the Brillouin zone. As a consequence, our method has the potential to describe completely from first principles the optically induced formation of bound particle-hole pairs in wide classes of materials. This point is illustrated by computing the optical gaps of a series of representative bulk semiconductors, (non-spin polarised) oxides and ionic insulators.
Approaches to 100 Gbit/sq. in. recording density
NASA Technical Reports Server (NTRS)
Kryder, Mark H.
1994-01-01
A recording density of 10 Gbit/sq. in. is being pursued by a number of companies and universities in the National Storage Industry Consortium. It is widely accepted that this goal will be achieved in the laboratory within a few years. In this paper approaches to achieving 100 Gbit/sq. in. storage densities are considered. A major obstacle to continued scaling of magnetic recording to higher densities is that as the bit size is reduced, the grain size in the magnetic media must be reduced in order that media noise does not become so large that the signal to noise ratio (SNR) degrades sufficiently to make detection impossible. At 100 Gbit/sq. in., the bit size is only 0.006 square micrometers, which, in order to achieve 30 dB SNR, requires a grain size of about 2.5 nm. Such small grains are subject to thermal instability, and the recorded information will degrade over time unless the magnetic anisotropy of the materials used is increased significantly, or the media thickness is made much larger than expected on the basis of scaling today's longitudinal media thickness.
Kinetic Density Functional Theory: A Microscopic Approach to Fluid Mechanics
NASA Astrophysics Data System (ADS)
Umberto Marini Bettolo, Marconi; Simone, Melchionna
2014-10-01
In the present paper we give a brief summary of some recent theoretical advances in the treatment of inhomogeneous fluids and methods which have applications in the study of dynamical properties of liquids in situations of extreme confinement, such as nanopores, nanodevices, etc. The approach obtained by combining kinetic and density functional methods is microscopic, fully self-consistent and allows to determine both configurational and flow properties of dense fluids. The theory predicts the correct hydrodynamic behavior and provides a practical and numerical tool to determine how the transport properties are modified when the length scales of the confining channels are comparable with the size of the molecules. The applications range from the dynamics of simple fluids under confinement, to that of neutral binary mixtures and electrolytes where the theory in the limit of slow gradients reproduces the known phenomenological equations such as the Planck—Nernst—Poisson and the Smolochowski equations. The approach here illustrated allows for fast numerical solution of the evolution equations for the one-particle phase-space distributions by means of the weighted density lattice Boltzmann method and is particularly useful when one considers flows in complex geometries.
Krasnov, Boris R; Khokhlova, Irina S; Shenbrot, Georgy I
2003-02-01
Parasites should make the same decisions that every animal makes regarding fitness reward. They can maximize reproductive success by selection of those habitats that guarantee the greatest fitness output. We consider the host population as a habitat of a parasite population. Consequently, hosts (=habitats) that differ quantitatively or qualitatively will support different numbers of parasites. The nature of habitat selection can be detected by isodars, lines along which habitat selection yields equivalent fitness reward. We applied this approach to study host selection of five fleas, each infesting two desert rodents. Xenopsylla conformis, Xenopsylla ramesis, Nosopsyllus iranus theodori and Stenoponia tripectinata medialis parasitize Gerbillus dasyurus and Meriones crassus. Synosternus cleopatrae pyramidis parasitizes Gerbillus andersoni allenbyi and Gerbillus pyramidum. Three fleas ( X. conformis, X. ramesis and S. c. pyramidis) were able to perceive quantitative (amount of the resource; e.g. organic matter in the nest for flea larvae) and/or qualitative (pattern of resource acquisition; e.g. host defensiveness) differences between hosts. Two other fleas did not perceive between-host differences. X. conformis was a density-dependent host selector that showed sharp selectivity at low density. X. ramesis and S. c. pyramidis were density-independent host selectors with a direct correspondence of density with habitat quality. N. i. theodori and S. t. medialis were non-selectors with no relationship at all between density and host quality. The results of the application of the isodar theory suggest that ectoparasites, like other animals, behave as if they are able to make choices and decisions that favour environments in which their reproductive benefit is maximized. PMID:12647144
Electron density dependence of impedance probe plasma potential measurements
NASA Astrophysics Data System (ADS)
Walker, D. N.; Blackwell, D. D.; Amatucci, W. E.
2015-08-01
In earlier works, we used spheres of various sizes as impedance probes in demonstrating a method of determining plasma potential, φp, when the probe radius is much larger than the Debye length, λD. The basis of the method in those works [Walker et al., Phys. Plasmas 13, 032108 (2006); ibid. 15, 123506 (2008); ibid. 17, 113503 (2010)] relies on applying a small amplitude signal of fixed frequency to a probe in a plasma and, through network analyzer-based measurements, determining the complex reflection coefficient, Γ, for varying probe bias, Vb. The frequency range of the applied signal is restricted to avoid sheath resonant effects and ion contributions such that ωpi ≪ ω ≪ ωpe, where ωpi is the ion plasma frequency and ωpe is the electron plasma frequency. For a given frequency and applied bias, both Re(Zac) and Im(Zac) are available from Γ. When Re(Zac) is plotted versus Vb, a minimum predicted by theory occurs at φp [Walker et al., Phys. Plasmas 17, 113503 (2010)]. In addition, Im(Zac) appears at, or very near, a maximum at φp. As ne decreases and the sheath expands, the minimum becomes harder to discern. The purpose of this work is to demonstrate that when using network analyzer-based measurements, Γ itself and Im(Zac) and their derivatives are useful as accompanying indicators to Re(Zac) in these difficult cases. We note the difficulties encountered by the most commonly used plasma diagnostic, the Langmuir probe. Spherical probe data is mainly used in this work, although we present limited data for a cylinder and a disk. To demonstrate the effect of lowered density as a function of probe geometry, we compare the cylinder and disk using only the indicator Re(Zac).
Bassar, Ronald D; Lopez-Sepulcre, Andres; Reznick, David N; Travis, Joseph
2013-01-01
Recent study of feedbacks between ecological and evolutionary processes has renewed interest in population regulation and density-dependent selection because they represent black-box descriptions of these feedbacks. The roles of population regulation and density-dependent selection in life-history evolution have received a significant amount of theoretical attention, but there are few empirical examples demonstrating their importance. We address this challenge in natural populations of the Trinidadian guppy (Poecilia reticulata) that differ in their predation regimes. First, we tested whether natural populations of guppies are regulated by density dependence and quantified in which phases of the life cycle the effects of density are important. We found that guppies from low-predation (LP) environments are tightly regulated and that the density-dependent responses disproportionately affected some size classes. Second, we tested whether there are differences in density-dependent selection between guppies from LP or high-predation (HP) environments. We found that the fitness of HP guppies is more sensitive to the depressant effects of density than the fitness of LP guppies. Finally, we used an evolutionary invasion analysis to show that, depending on the effect of density on survival of the HP phenotype, this greater sensitivity of the HP phenotype to density can partially explain the evolution of the LP phenotype. We discuss the relevance of these findings to the study of feedbacks between ecology and evolution. PMID:23234843
Reproductive success in two species of desert fleas: density dependence and host effect.
Khokhlova, Irina S; Hovhanyan, Anna; Krasnov, Boris R; Degen, A Allan
2007-06-01
We tested the hypothesis that a negative fitness-density relationship exists in haematophagous ectoparasites. We studied the effect of flea density on the number of blood meals necessary for starting oviposition and egg production in Xenopsylla conformis and Xenopsylla ramesis when exploiting two rodent hosts, Meriones crassus and Gerbillus dasyurus. The number of blood meals taken by a flea prior to first oviposition was similar in both flea species but was dependent on flea density and differed significantly between hosts. When parasitizing G. dasyurus, females of both flea species required a similar number of blood meals to start oviposition, independent of density. By contrast, fleas on M. crassus at higher densities needed less blood meals than at lower densities. Egg production of female fleas differed significantly between flea and host species and was affected by flea density. X. ramesis produced more eggs than X. conformis. When parasitizing G. dasyurus, density did not affect the number of eggs produced by X. conformis, however, when on M. crassus, this flea produced significantly less eggs at the highest density. The number of eggs produced by X. ramesis at high densities was significantly lower than at low densities when it parasitized either host species. Results of this study demonstrated that reproductive success of fleas was density dependent and, in general, decreased with an increase in density. However, the effect of density on reproductive performance was manifested differently on different host species. PMID:17562885
Electron density dependence of impedance probe plasma potential measurements
Walker, D. N.; Blackwell, D. D.; Amatucci, W. E.
2015-08-15
In earlier works, we used spheres of various sizes as impedance probes in demonstrating a method of determining plasma potential, φ{sub p}, when the probe radius is much larger than the Debye length, λ{sub D}. The basis of the method in those works [Walker et al., Phys. Plasmas 13, 032108 (2006); ibid. 15, 123506 (2008); ibid. 17, 113503 (2010)] relies on applying a small amplitude signal of fixed frequency to a probe in a plasma and, through network analyzer-based measurements, determining the complex reflection coefficient, Γ, for varying probe bias, V{sub b}. The frequency range of the applied signal is restricted to avoid sheath resonant effects and ion contributions such that ω{sub pi} ≪ ω ≪ ω{sub pe}, where ω{sub pi} is the ion plasma frequency and ω{sub pe} is the electron plasma frequency. For a given frequency and applied bias, both Re(Z{sub ac}) and Im(Z{sub ac}) are available from Γ. When Re(Z{sub ac}) is plotted versus V{sub b}, a minimum predicted by theory occurs at φ{sub p} [Walker et al., Phys. Plasmas 17, 113503 (2010)]. In addition, Im(Z{sub ac}) appears at, or very near, a maximum at φ{sub p}. As n{sub e} decreases and the sheath expands, the minimum becomes harder to discern. The purpose of this work is to demonstrate that when using network analyzer-based measurements, Γ itself and Im(Z{sub ac}) and their derivatives are useful as accompanying indicators to Re(Z{sub ac}) in these difficult cases. We note the difficulties encountered by the most commonly used plasma diagnostic, the Langmuir probe. Spherical probe data is mainly used in this work, although we present limited data for a cylinder and a disk. To demonstrate the effect of lowered density as a function of probe geometry, we compare the cylinder and disk using only the indicator Re(Z{sub ac})
Henkel, Marius; Schmidberger, Anke; Vogelbacher, Markus; Kühnert, Christian; Beuker, Janina; Bernard, Thomas; Schwartz, Thomas; Syldatk, Christoph; Hausmann, Rudolf
2014-08-01
The production of rhamnolipid biosurfactants by Pseudomonas aeruginosa is under complex control of a quorum sensing-dependent regulatory network. Due to a lack of understanding of the kinetics applicable to the process and relevant interrelations of variables, current processes for rhamnolipid production are based on heuristic approaches. To systematically establish a knowledge-based process for rhamnolipid production, a deeper understanding of the time-course and coupling of process variables is required. By combining reaction kinetics, stoichiometry, and experimental data, a process model for rhamnolipid production with P. aeruginosa PAO1 on sunflower oil was developed as a system of coupled ordinary differential equations (ODEs). In addition, cell density-based quorum sensing dynamics were included in the model. The model comprises a total of 36 parameters, 14 of which are yield coefficients and 7 of which are substrate affinity and inhibition constants. Of all 36 parameters, 30 were derived from dedicated experimental results, literature, and databases and 6 of them were used as fitting parameters. The model is able to describe data on biomass growth, substrates, and products obtained from a reference batch process and other validation scenarios. The model presented describes the time-course and interrelation of biomass, relevant substrates, and products on a process level while including a kinetic representation of cell density-dependent regulatory mechanisms. PMID:24770383
Hwang, Jungseek
2016-01-01
We investigate temperature smearing effects on the electron-boson spectral density function (I2χ(ω)) obtained from optical data using a maximum entropy inversion method. We start with two simple model input I2χ(ω), calculate the optical scattering rates at selected temperatures using the model input spectral density functions and a generalized Allen’s formula, then extract back I2χ(ω) at each temperature from the calculated optical scattering rate using the maximum entropy method (MEM) which has been used for analysis of optical data of high-temperature superconductors including cuprates, and finally compare the resulting I2χ(ω) with the input ones. From this approach we find that the inversion process can recover the input I2χ(ω) almost perfectly when the quality of fits is good enough and also temperature smearing (or thermal broadening) effects appear in the I2χ(ω) when the quality of fits is not good enough. We found that the coupling constant and the logarithmically averaged frequency are robust to the temperature smearing effects and/or the quality of fits. We use these robust properties of the two quantities as criterions to check whether experimental data have intrinsic temperature-dependent evolutions or not. We carefully apply the MEM to two material systems (one optimally doped and the other underdoped cuprates) and conclude that the I2χ(ω) extracted from the optical data contain intrinsic temperature-dependent evolutions. PMID:27029840
Population-Level Density Dependence Influences the Origin and Maintenance of Parental Care
Reyes, Elijah; Thrasher, Patsy; Bonsall, Michael B.; Klug, Hope
2016-01-01
Parental care is a defining feature of animal breeding systems. We now know that both basic life-history characteristics and ecological factors influence the evolution of care. However, relatively little is known about how these factors interact to influence the origin and maintenance of care. Here, we expand upon previous work and explore the relationship between basic life-history characteristics (stage-specific rates of mortality and maturation) and the fitness benefits associated with the origin and the maintenance of parental care for two broad ecological scenarios: the scenario in which egg survival is density dependent and the case in which adult survival is density dependent. Our findings suggest that high offspring need is likely critical in driving the origin, but not the maintenance, of parental care regardless of whether density dependence acts on egg or adult survival. In general, parental care is more likely to result in greater fitness benefits when baseline adult mortality is low if 1) egg survival is density dependent or 2) adult mortality is density dependent and mutant density is relatively high. When density dependence acts on egg mortality, low rates of egg maturation and high egg densities are less likely to lead to strong fitness benefits of care. However, when density dependence acts on adult mortality, high levels of egg maturation and increasing adult densities are less likely to maintain care. Juvenile survival has relatively little, if any, effect on the origin and maintenance of egg-only care. More generally, our results suggest that the evolution of parental care will be influenced by an organism’s entire life history characteristics, the stage at which density dependence acts, and whether care is originating or being maintained. PMID:27093056
Population-Level Density Dependence Influences the Origin and Maintenance of Parental Care.
Reyes, Elijah; Thrasher, Patsy; Bonsall, Michael B; Klug, Hope
2016-01-01
Parental care is a defining feature of animal breeding systems. We now know that both basic life-history characteristics and ecological factors influence the evolution of care. However, relatively little is known about how these factors interact to influence the origin and maintenance of care. Here, we expand upon previous work and explore the relationship between basic life-history characteristics (stage-specific rates of mortality and maturation) and the fitness benefits associated with the origin and the maintenance of parental care for two broad ecological scenarios: the scenario in which egg survival is density dependent and the case in which adult survival is density dependent. Our findings suggest that high offspring need is likely critical in driving the origin, but not the maintenance, of parental care regardless of whether density dependence acts on egg or adult survival. In general, parental care is more likely to result in greater fitness benefits when baseline adult mortality is low if 1) egg survival is density dependent or 2) adult mortality is density dependent and mutant density is relatively high. When density dependence acts on egg mortality, low rates of egg maturation and high egg densities are less likely to lead to strong fitness benefits of care. However, when density dependence acts on adult mortality, high levels of egg maturation and increasing adult densities are less likely to maintain care. Juvenile survival has relatively little, if any, effect on the origin and maintenance of egg-only care. More generally, our results suggest that the evolution of parental care will be influenced by an organism's entire life history characteristics, the stage at which density dependence acts, and whether care is originating or being maintained. PMID:27093056
Nishimoto, Yoshio
2015-09-01
We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of the third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demonstrates that TD-DFTB3 reproduced the experimental fluorescence energy quite well. PMID:26342360
Nishimoto, Yoshio
2015-09-07
We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of the third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demonstrates that TD-DFTB3 reproduced the experimental fluorescence energy quite well.
Roy, Justin; Yannic, Glenn; Côté, Steeve D; Bernatchez, Louis
2012-01-01
Although the dispersal of animals is influenced by a variety of factors, few studies have used a condition-dependent approach to assess it. The mechanisms underlying dispersal are thus poorly known in many species, especially in large mammals. We used 10 microsatellite loci to examine population density effects on sex-specific dispersal behavior in the American black bear, Ursus americanus. We tested whether dispersal increases with population density in both sexes. Fine-scale genetic structure was investigated in each of four sampling areas using Mantel tests and spatial autocorrelation analyses. Our results revealed male-biased dispersal pattern in low-density areas. As population density increased, females appeared to exhibit philopatry at smaller scales. Fine-scale genetic structure for males at higher densities may indicate reduced dispersal distances and delayed dispersal by subadults. PMID:22822432
Parimal, Siddharth; Cramer, Steven M; Garde, Shekhar
2014-11-20
Protein-ligand interactions are central to many biological applications, including molecular recognition, protein formulations, and bioseparations. Complex, multisite ligands can have affinities for different locations on a protein's surface, depending on the chemical and topographical complementarity. We employ an approach based on the spherical harmonic expansion to calculate spatially resolved three-dimensional atomic density profiles of water and ligands in the vicinity of macromolecules. To illustrate the approach, we first study the hydration of model C180 buckyball solutes, with nonspherical patterns of hydrophobicity/-philicity on their surface. We extend the approach to calculate density profiles of increasingly complex ligands and their constituent groups around a protein (ubiquitin) in aqueous solution. Analysis of density profiles provides information about the binding face of the protein and the preferred orientations of ligands on the binding surface. Our results highlight that the spherical harmonic expansion based approach is easy to implement and efficient for calculation and visualization of three-dimensional density profiles around spherically nonsymmetric and topographically and chemically complex solutes. PMID:25198149
Estimation of Density-Dependent Mortality of Juvenile Bivalves in the Wadden Sea
Andresen, Henrike; Strasser, Matthias; van der Meer, Jaap
2014-01-01
We investigated density-dependent mortality within the early months of life of the bivalves Macoma balthica (Baltic tellin) and Cerastoderma edule (common cockle) in the Wadden Sea. Mortality is thought to be density-dependent in juvenile bivalves, because there is no proportional relationship between the size of the reproductive adult stocks and the numbers of recruits for both species. It is not known however, when exactly density dependence in the pre-recruitment phase occurs and how prevalent it is. The magnitude of recruitment determines year class strength in bivalves. Thus, understanding pre-recruit mortality will improve the understanding of population dynamics. We analyzed count data from three years of temporal sampling during the first months after bivalve settlement at ten transects in the Sylt-Rømø-Bay in the northern German Wadden Sea. Analyses of density dependence are sensitive to bias through measurement error. Measurement error was estimated by bootstrapping, and residual deviances were adjusted by adding process error. With simulations the effect of these two types of error on the estimate of the density-dependent mortality coefficient was investigated. In three out of eight time intervals density dependence was detected for M. balthica, and in zero out of six time intervals for C. edule. Biological or environmental stochastic processes dominated over density dependence at the investigated scale. PMID:25105293
Estimation of density-dependent mortality of juvenile bivalves in the Wadden Sea.
Andresen, Henrike; Strasser, Matthias; van der Meer, Jaap
2014-01-01
We investigated density-dependent mortality within the early months of life of the bivalves Macoma balthica (Baltic tellin) and Cerastoderma edule (common cockle) in the Wadden Sea. Mortality is thought to be density-dependent in juvenile bivalves, because there is no proportional relationship between the size of the reproductive adult stocks and the numbers of recruits for both species. It is not known however, when exactly density dependence in the pre-recruitment phase occurs and how prevalent it is. The magnitude of recruitment determines year class strength in bivalves. Thus, understanding pre-recruit mortality will improve the understanding of population dynamics. We analyzed count data from three years of temporal sampling during the first months after bivalve settlement at ten transects in the Sylt-Rømø-Bay in the northern German Wadden Sea. Analyses of density dependence are sensitive to bias through measurement error. Measurement error was estimated by bootstrapping, and residual deviances were adjusted by adding process error. With simulations the effect of these two types of error on the estimate of the density-dependent mortality coefficient was investigated. In three out of eight time intervals density dependence was detected for M. balthica, and in zero out of six time intervals for C. edule. Biological or environmental stochastic processes dominated over density dependence at the investigated scale. PMID:25105293
Physical Origin of Density Dependent Force of the Skyrme Type within the Quark Meson Coupling Model
Pierre Guichon; Hrayr Matevosyan; N. Sandulescu; Anthony Thomas
2006-03-17
A density dependent, effective nucleon-nucleon force of the Skyrme type is derived from the quark-meson coupling model--a self-consistent, relativistic quark level description of nuclear matter. This new formulation requires no assumption that the mean scalar field is small and hence constitutes a significant advance over earlier work. The similarity of the effective interaction to the widely used SkM* force encourages us to apply it to a wide range of nuclear problems, beginning with the binding energies and charge distributions of doubly magic nuclei. Finding impressive results in this conventional arena, we apply the same effective interaction, within the Hartree-Fock-Bogoliubov approach, to the properties of nuclei far from stability. The resulting two neutron drip lines and shell quenching are quite satisfactory. Finally, we apply the relativistic formulation to the properties of dense nuclear matter in anticipation of future application to the properties of neutron stars.
Sensitivity of the fusion cross section to the density dependence of the symmetry energy
NASA Astrophysics Data System (ADS)
Reinhard, P.-G.; Umar, A. S.; Stevenson, P. D.; Piekarewicz, J.; Oberacker, V. E.; Maruhn, J. A.
2016-04-01
Background: The study of the nuclear equation of state (EOS) and the behavior of nuclear matter under extreme conditions is crucial to our understanding of many nuclear and astrophysical phenomena. Nuclear reactions serve as one of the means for studying the EOS. Purpose: It is the aim of this paper to discuss the impact of nuclear fusion on the EOS. This is a timely subject given the expected availability of increasingly exotic beams at rare isotope facilities [A. B. Balantekin et al., Mod. Phys. Lett. A 29, 1430010 (2014), 10.1142/S0217732314300109]. In practice, we focus on 48Ca+48Ca fusion. Method: We employ three different approaches to calculate fusion cross sections for a set of energy density functionals with systematically varying nuclear matter properties. Fusion calculations are performed using frozen densities, using a dynamic microscopic method based on density-constrained time-dependent Hartree-Fock (DC-TDHF) approach, as well as direct TDHF study of above barrier cross sections. For these studies, we employ a family of Skyrme parametrizations with systematically varied nuclear matter properties. Results: The folding-potential model provides a reasonable first estimate of cross sections. DC-TDHF, which includes dynamical polarization, reduces the fusion barriers and delivers much better cross sections. Full TDHF near the barrier agrees nicely with DC-TDHF. Most of the Skyrme forces which we used deliver, on the average, fusion cross sections in good agreement with the data. Trying to read off a trend in the results, we find a slight preference for forces which deliver a slope of symmetry energy of L ≈50 MeV that corresponds to a neutron-skin thickness of 48Ca of Rskin=(0.180 -0.210 ) fm. Conclusions: Fusion reactions in the barrier and sub-barrier region can be a tool to study the EOS and the neutron skin of nuclei. The success of the approach will depend on reduced experimental uncertainties of fusion data as well as the development of fusion
A high-performance Fortran code to calculate spin- and parity-dependent nuclear level densities
NASA Astrophysics Data System (ADS)
Sen'kov, R. A.; Horoi, M.; Zelevinsky, V. G.
2013-01-01
A high-performance Fortran code is developed to calculate the spin- and parity-dependent shell model nuclear level densities. The algorithm is based on the extension of methods of statistical spectroscopy and implies exact calculation of the first and second Hamiltonian moments for different configurations at fixed spin and parity. The proton-neutron formalism is used. We have applied the method for calculating the level densities for a set of nuclei in the sd-, pf-, and pf+g- model spaces. Examples of the calculations for 28Si (in the sd-model space) and 64Ge (in the pf+g-model space) are presented. To illustrate the power of the method we estimate the ground state energy of 64Ge in the larger model space pf+g, which is not accessible to direct shell model diagonalization due to the prohibitively large dimension, by comparing with the nuclear level densities at low excitation energy calculated in the smaller model space pf. Program summaryProgram title: MM Catalogue identifier: AENM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 193181 No. of bytes in distributed program, including test data, etc.: 1298585 Distribution format: tar.gz Programming language: Fortran 90, MPI. Computer: Any architecture with a Fortran 90 compiler and MPI. Operating system: Linux. RAM: Proportional to the system size, in our examples, up to 75Mb Classification: 17.15. External routines: MPICH2 (http://www.mcs.anl.gov/research/projects/mpich2/) Nature of problem: Calculating of the spin- and parity-dependent nuclear level density. Solution method: The algorithm implies exact calculation of the first and second Hamiltonian moments for different configurations at fixed spin and parity. The code is parallelized using the Message
Archer, Elizabeth K; Bennett, Nigel C; Faulkes, Chris G; Lutermann, Heike
2016-02-01
Due to the density-dependent nature of parasite transmission parasites are generally assumed to constrain the evolution of sociality. However, evidence for a correlation between group size and parasite burden is equivocal, particularly for mammals. Host contact rates may be modified by mobility of the host and parasite as well as social barriers. In the current study, we used the common mole-rat (Cryptomys hottentotus hottentotus), a social subterranean rodent, as a model system to investigate the effect of host density and frequency of contact rates on ectoparasite burdens. To address these factors we used a study species that naturally varies in population densities and intergroup contact rates across its geographic range. We found that ectoparasite prevalence, abundance and species richness decreased with increasing host density at a regional scale. At the same time, measures of parasite burden increased with intergroup contact rates. Ectoparasite burdens decreased with colony size at the group level possibly as a result of increased grooming rates. Equating group size with population density might be too simplistic an approach when assessing parasite distributions in social mammals. Our data suggest that frequency-dependent mechanisms may play a much greater role at a population level than density-dependent mechanisms in determining parasite distributions in social species. We suggest that future studies should explicitly consider behavioural mechanisms that may affect parasite distribution. PMID:26546084
Simultaneous positive and negative density-dependent dispersal in a colonial bird species.
Kim, Sin-Yeon; Torres, Roxana; Drummond, Hugh
2009-01-01
Contradictory patterns of density-dependent animal dispersal can potentially be reconciled by integrating the conspecific attraction hypothesis with the traditional competition hypothesis. We propose a hypothesis that predicts a U-shaped relationship between density and both natal and breeding dispersal distance. Using 10 years of observations on a breeding colony of the Blue-footed Booby (Sula nebouxii), the hypothesis was confirmed by documenting simultaneous positive and negative density-dependent dispersal distances in natal and breeding dispersal of males and breeding dispersal of females within the colony. Point-pattern analyses demonstrated that the breeding sites of Blue-footed Boobies were highly aggregated in all years within a large study area, and aggregation presumably resulted in heterogeneity in patch density throughout the colony. As predicted, at moderate to high densities, dispersal distances showed positive density dependence, with individuals moving to lower density patches. In contrast, at low to moderate densities, dispersal distances showed negative density dependence, with individuals moving to higher density patches. In both sexes of the 1994 cohort, the higher the mean density in patches used by an individual over the long term (up to age 11 years), the fewer fledglings it produced. A positive effect of density on long-term reproductive success was not detected, possibly because birds that failed during pair formation or incubation were not sampled. Density of conspecifics may be an important influence on habitat selection of breeders, and dispersal may tend to carry individuals to patches where pair formation opportunities are better and negative effects of competition on reproductive success are reduced. PMID:19294928
Intraspecific density dependence and a guild of consumers coexisting on one resource.
McPeek, Mark A
2012-12-01
The importance of negative intraspecific density dependence to promoting species coexistence in a community is well accepted. However, such mechanisms are typically omitted from more explicit models of community dynamics. Here I analyze a variation of the Rosenzweig-MacArthur consumer-resource model that includes negative intraspecific density dependence for consumers to explore its effect on the coexistence of multiple consumers feeding on a single resource. This analysis demonstrates that a guild of multiple consumers can easily coexist on a single resource if each limits its own abundance to some degree, and stronger intraspecific density dependence permits a wider variety of consumers to coexist. The mechanism permitting multiple consumers to coexist works in a fashion similar to apparent competition or to each consumer having its own specialized predator. These results argue for a more explicit emphasis on how negative intraspecific density dependence is generated and how these mechanisms combine with species interactions to shape overall community structure. PMID:23431602
Requist, Ryan; Pankratov, Oleg
2011-05-15
We prove that if the two-body terms in the equation of motion for the one-body reduced density matrix are approximated by ground-state functionals, the eigenvalues of the one-body reduced density matrix (occupation numbers) remain constant in time. This deficiency is related to the inability of such an approximation to account for relative phases in the two-body reduced density matrix. We derive an exact differential equation giving the functional dependence of these phases in an interacting Landau-Zener model and study their behavior in short- and long-time regimes. The phases undergo resonances whenever the occupation numbers approach the boundaries of the interval [0,1]. In the long-time regime, the occupation numbers display correlation-induced oscillations and the memory dependence of the functionals assumes a simple form.
Constraints on the density dependence of the symmetry energy from heavy-ion collisions
NASA Astrophysics Data System (ADS)
Tsang, M. B.; Chajecki, Z.; Coupland, D.; Danielewicz, P.; Famiano, F.; Hodges, R.; Kilburn, M.; Lu, F.; Lynch, W. G.; Winkelbauer, J.; Youngs, M.; Zhang, Y. X.
2011-04-01
Constraints on the equation of state (EoS) for symmetric matter (equal neutron and proton numbers) have been extracted from energetic collisions of heavy ions over a range of energies. Collisions of neutron-deficient and neutron-rich heavy ions now provide initial constraints on the EoS of neutron-rich matter at subsaturation densities from isospin diffusions and neutron proton ratios. This article reviews the experimental constraints on the density dependence of symmetry energy at subsaturation density.
The energy balance relation for weak solutions of the density-dependent Navier-Stokes equations
NASA Astrophysics Data System (ADS)
Leslie, T. M.; Shvydkoy, R.
2016-09-01
We consider the incompressible inhomogeneous Navier-Stokes equations with constant viscosity coefficient and density which is bounded and bounded away from zero. We show that the energy balance relation for this system holds for weak solutions if the velocity, density, and pressure belong to a range of Besov spaces of smoothness 1/3. A density-dependent version of the classical Kármán-Howarth-Monin relation is derived.
Rotella, Jay J; Link, William A; Nichols, James D; Hadley, Gillian L; Garrott, Robert A; Proffitt, Kelly M
2009-04-01
Much of the existing literature that evaluates the roles of density-dependent and density-independent factors on population dynamics has been called into question in recent years because measurement errors were not properly dealt with in analyses. Using state-space models to account for measurement errors, we evaluated a set of competing models for a 22-year time series of mark-resight estimates of abundance for a breeding population of female Weddell seals (Leptonychotes weddellii) studied in Erebus Bay, Antarctica. We tested for evidence of direct density dependence in growth rates and evaluated whether equilibrium population size was related to seasonal sea-ice extent and the Southern Oscillation Index (SOI). We found strong evidence of negative density dependence in annual growth rates for a population whose estimated size ranged from 438 to 623 females during the study. Based on Bayes factors, a density-dependence-only model was favored over models that also included environmental covariates. According to the favored model, the population had a stationary distribution with a mean of 497 females (SD = 60.5), an expected growth rate of 1.10 (95% credible interval = 1.08-1.15) when population size was 441 females, and a rate of 0.90 (95% credible interval = 0.87-.93) for a population of 553 females. A model including effects of SOI did receive some support and indicated a positive relationship between SOI and population size. However, effects of SOI were not large, and including the effect did not greatly reduce our estimate of process variation. We speculate that direct density dependence occurred because rates of adult survival, breeding, and temporary emigration were affected by limitations on per capita food resources and space for parturition and pup-rearing. To improve understanding of the relative roles of various demographic components and their associated vital rates to population growth rate, mark-recapture methods can be applied that incorporate both
Rotella, J.J.; Link, W.A.; Nichols, J.D.; Hadley, G.L.; Garrott, R.A.; Proffitt, K.M.
2009-01-01
Much of the existing literature that evaluates the roles of density-dependent and density-independent factors on population dynamics has been called into question in recent years because measurement errors were not properly dealt with in analyses. Using state-space models to account for measurement errors, we evaluated a set of competing models for a 22-year time series of mark-resight estimates of abundance for a breeding population of female Weddell seals (Leptonychotes weddellii) studied in Erebus Bay, Antarctica. We tested for evidence of direct density dependence in growth rates and evaluated whether equilibrium population size was related to seasonal sea-ice extent and the Southern Oscillation Index (SOI). We found strong evidence of negative density dependence in annual growth rates for a population whose estimated size ranged from 438 to 623 females during the study. Based on Bayes factors, a density-dependence-only model was favored over models that also included en! vironmental covariates. According to the favored model, the population had a stationary distribution with a mean of 497 females (SD = 60.5), an expected growth rate of 1.10 (95% credible interval 1.08-1.15) when population size was 441 females, and a rate of 0.90 (95% credible interval 0.87-0.93) for a population of 553 females. A model including effects of SOI did receive some support and indicated a positive relationship between SOI and population size. However, effects of SOI were not large, and including the effect did not greatly reduce our estimate of process variation. We speculate that direct density dependence occurred because rates of adult survival, breeding, and temporary emigration were affected by limitations on per capita food resources and space for parturition and pup-rearing. To improve understanding of the relative roles of various demographic components and their associated vital rates to population growth rate, mark-recapture methods can be applied that incorporate both
An Experimental Field Study of Delayed Density Dependence in Natural Populations of Aedes albopictus
Walsh, Rachael K.; Bradley, Caitlin; Apperson, Charles S.; Gould, Fred
2012-01-01
Aedes albopictus, a species known to transmit dengue and chikungunya viruses, is primarily a container-inhabiting mosquito. The potential for pathogen transmission by Ae. albopictus has increased our need to understand its ecology and population dynamics. Two parameters that we know little about are the impact of direct density-dependence and delayed density-dependence in the larval stage. The present study uses a manipulative experimental design, under field conditions, to understand the impact of delayed density dependence in a natural population of Ae. albopictus in Raleigh, North Carolina. Twenty liter buckets, divided in half prior to experimentation, placed in the field accumulated rainwater and detritus, providing oviposition and larval production sites for natural populations of Ae. albopictus. Two treatments, a larvae present and larvae absent treatment, were produced in each bucket. After five weeks all larvae were removed from both treatments and the buckets were covered with fine mesh cloth. Equal numbers of first instars were added to both treatments in every bucket. Pupae were collected daily and adults were frozen as they emerged. We found a significant impact of delayed density-dependence on larval survival, development time and adult body size in containers with high larval densities. Our results indicate that delayed density-dependence will have negative impacts on the mosquito population when larval densities are high enough to deplete accessible nutrients faster than the rate of natural food accumulation. PMID:22563428
Practical methods in time-dependent density functional theory (TDDFT) at elevated temperatures
NASA Astrophysics Data System (ADS)
Magyar, Rudolph; Shulenburger, Luke; Baczewski, Andrew
2014-03-01
There is a great need to simulate dynamic material response properties under shock conditions where experimental data is often limited due to the extreme scales involved (MBars, 1000s of K, and manifold compressed solid densities). Knowing materials properties at this scale is vital element of simulations of planetary collisions, inertial confinement fusion experiments, and the surfaces of some stars. Considerable progress has been made using density functional molecular dynamics (DFT-MD) to model thermodynamic properties of material under these conditions; however, the approach is limited to cases in which the electrons are constrained to a thermodynamic distribution within the Mermin formulation. We will explore practical schemes to generalize this method to the time-dependent case. Several challenges come up such as the role of non-adiabatic electron-electron and electron-nuclear physics and the correct choice of initial state. One of the most straightforward choices of initial state is to project the Mermin state since the original Runge-Gross proof does not make explicit choice of occupations. We will present some numerical tests of finite systems to examine this formulation. We will also explore how simple models of non-adiabatic effects might be sufficiently accurate under extreme conditions. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Security Administration under contract DE-AC04-94AL85000.
Relativistic Coulomb excitation within the time dependent superfluid local density approximation
Stetcu, I.; Bertulani, C. A.; Bulgac, A.; Magierski, P.; Roche, K. J.
2015-01-06
Within the framework of the unrestricted time-dependent density functional theory, we present for the first time an analysis of the relativistic Coulomb excitation of the heavy deformed open shell nucleus 238U. The approach is based on the superfluid local density approximation formulated on a spatial lattice that can take into account coupling to the continuum, enabling self-consistent studies of superfluid dynamics of any nuclear shape. We compute the energy deposited in the target nucleus as a function of the impact parameter, finding it to be significantly larger than the estimate using the Goldhaber-Teller model. The isovector giant dipole resonance, themore » dipole pygmy resonance, and giant quadrupole modes are excited during the process. As a result, the one-body dissipation of collective dipole modes is shown to lead a damping width Γ↓≈0.4 MeV and the number of preequilibrium neutrons emitted has been quantified.« less
Fusion of neutron-rich systems using time-dependent density-constrained DFT
NASA Astrophysics Data System (ADS)
Oberacker, Volker; Umar, A. S.
2013-04-01
In connection with experiments at Radioactive Ion Beam Facilities, we study fusion reactions with a new approach [1] which is based on a time-dependent density-constrained density functional theory (DFT). The only input is the Skyrme NN interaction, there are no adjustable parameters. We calculate heavy-ion interaction potentials V(R), mass parameters M(R), and total fusion cross sections. Some of the effects naturally included in these calculations are: neck formation, mass exchange, internal excitations, deformation effects, as well as nuclear alignment for deformed systems. Results will be presented for low-energy fusion reactions of ^12C+^16,24O and for ^16,24O+^16,24,28O which occur in the crust of neutron stars [2]. Finally, we will discuss fusion with neutron-rich halo nuclei, in particular ^11Li+^208Pb.[4pt] [1] Umar and Oberacker, PRC 74, 021601(R) (2006)[0pt] [2] Umar, Oberacker, and Horowitz, PRC 85, 055801 (2012)
Size selectivity of predation by brown bears depends on the density of their sockeye salmon prey.
Cunningham, Curry J; Ruggerone, Gregory T; Quinn, Thomas P
2013-05-01
Can variation in prey density drive changes in the intensity or direction of selective predation in natural systems? Despite ample evidence of density-dependent selection, the influence of prey density on predatory selection patterns has seldom been investigated empirically. We used 20 years of field data on brown bears (Ursus arctos) foraging on sockeye salmon (Oncorhynchus nerka) in Alaska, to test the hypothesis that salmon density affects the strength of size-selective predation. Measurements from 41,240 individual salmon were used to calculate variance-standardized selection differentials describing the direction and magnitude of selection. Across the time series, the intensity of predatory selection was inversely correlated with salmon density; greater selection for smaller salmon occurred at low salmon densities as bears' tendency to kill larger-than-average salmon was magnified. This novel connection between density dependence and selective predation runs contrary to some aspects of optimal foraging theory and differs from many observations of density-dependent selection because (1) the direction of selection remains constant while its magnitude changes as a function of density and (2) stronger selection is observed at low abundance. These findings indicate that sockeye salmon may be subject to fishery-induced size selection from both direct mechanisms and latent effects of altered predatory selection patterns on the spawning grounds, resulting from reduced salmon abundance. PMID:23594549
Demographic variability and density-dependent dynamics of a free-ranging rhesus macaque population
Hernández-Pacheco, Raisa; Rawlins, Richard G.; Kessler, Matthew J.; Williams, Lawrence E.; Ruiz-Maldonado, Tagrid M.; González-Martínez, Janis; Ruiz-Lambides, Angelina V.; Sabat, Alberto M.
2014-01-01
Density-dependence is hypothesized as the major mechanism of population regulation. However, the lack of long-term demographic data has hampered the use of density-dependent models in nonhuman primates. In this study, we make use of the long-term demographic data from Cayo Santiago’s rhesus macaques to parameterize and analyze both a density-independent and a density-dependent population matrix model, and compare their projections with the observed population changes. We also employ a retrospective analysis to determine how variance in vital rates, and covariance among them, contributed to the observed variation in long-term fitness across different levels of population density. The population exhibited negative density-dependence in fertility and the model incorporating this relationship accounted for 98% of the observed population dynamics. Variation in survival and fertility of sexually active individuals contributed the most to the variation in long-term fitness, while vital rates displaying high temporal variability exhibited lower sensitivities. Our findings are novel in describing density-dependent dynamics in a provisioned primate population, and in suggesting that selection is acting to lower the variance in the population growth rate by minimizing the variation in adult survival at high density. Because density-dependent mechanisms may become stronger in wild primate populations due to increasing habitat loss and food scarcity, our study demonstrates it is important to incorporate variation in population size, as well as demographic variability into population viability analyses for a better understanding of the mechanisms regulating the growth of primate populations. PMID:23847126
Lall, Upmanu; Devineni, Naresh; Kaheil, Yasir
2016-01-01
Multivariate simulations of a set of random variables are often needed for risk analysis. Given a historical data set, the goal is to develop simulations that reproduce the dependence structure in that data set so that the risk of potentially correlated factors can be evaluated. A nonparametric, copula-based simulation approach is developed and exemplified. It can be applied to multiple variables or to spatial fields with arbitrary dependence structures and marginal densities. The nonparametric simulator uses logspline density estimation in the univariate setting, together with a sampling strategy to reproduce dependence across variables or spatial instances, through a nonparametric numerical approximation of the underlying copula function. The multivariate data vectors are assumed to be independent and identically distributed. A synthetic example is provided to illustrate the method, followed by an application to the risk of livestock losses in Mongolia. PMID:26177987
Sexual segregation in North American elk: the role of density dependence
Stewart, Kelley M; Walsh, Danielle R; Kie, John G; Dick, Brian L; Bowyer, R Terry
2015-01-01
We investigated how density-dependent processes and subsequent variation in nutritional condition of individuals influenced both timing and duration of sexual segregation and selection of resources. During 1999–2001, we experimentally created two population densities of North American elk (Cervus elaphus), a high-density population at 20 elk/km2, and a low-density population at 4 elk/km2 to test hypotheses relative to timing and duration of sexual segregation and variation in selection of resources. We used multi-response permutation procedures to investigate patterns of sexual segregation, and resource selection functions to document differences in selection of resources by individuals in high- and low-density populations during sexual segregation and aggregation. The duration of sexual segregation was 2 months longer in the high-density population and likely was influenced by individuals in poorer nutritional condition, which corresponded with later conception and parturition, than at low density. Males and females in the high-density population overlapped in selection of resources to a greater extent than in the low-density population, probably resulting from density-dependent effects of increased intraspecific competition and lower availability of resources. PMID:25691992
Spatial, Temporal, and Density-Dependent Components of Habitat Quality for a Desert Owl
Flesch, Aaron D.; Hutto, Richard L.; van Leeuwen, Willem J. D.; Hartfield, Kyle; Jacobs, Sky
2015-01-01
Spatial variation in resources is a fundamental driver of habitat quality but the realized value of resources at any point in space may depend on the effects of conspecifics and stochastic factors, such as weather, which vary through time. We evaluated the relative and combined effects of habitat resources, weather, and conspecifics on habitat quality for ferruginous pygmy-owls (Glaucidium brasilianum) in the Sonoran Desert of northwest Mexico by monitoring reproductive output and conspecific abundance over 10 years in and around 107 territory patches. Variation in reproductive output was much greater across space than time, and although habitat resources explained a much greater proportion of that variation (0.70) than weather (0.17) or conspecifics (0.13), evidence for interactions among each of these components of the environment was strong. Relative to habitat that was persistently low in quality, high-quality habitat buffered the negative effects of conspecifics and amplified the benefits of favorable weather, but did not buffer the disadvantages of harsh weather. Moreover, the positive effects of favorable weather at low conspecific densities were offset by intraspecific competition at high densities. Although realized habitat quality declined with increasing conspecific density suggesting interference mechanisms associated with an Ideal Free Distribution, broad spatial heterogeneity in habitat quality persisted. Factors linked to food resources had positive effects on reproductive output but only where nest cavities were sufficiently abundant to mitigate the negative effects of heterospecific enemies. Annual precipitation and brooding-season temperature had strong multiplicative effects on reproductive output, which declined at increasing rates as drought and temperature increased, reflecting conditions predicted to become more frequent with climate change. Because the collective environment influences habitat quality in complex ways, integrated approaches
Role of prey and intraspecific density dependence on the population growth of an avian top predator
NASA Astrophysics Data System (ADS)
Fernandez-de-Simon, Javier; Díaz-Ruiz, Francisco; Cirilli, Francesca; Tortosa, Francisco S.; Villafuerte, Rafael; Ferreras, Pablo
2014-10-01
Exploring predator-prey systems in diverse ecosystems increases our knowledge about ecological processes. Predator population growth may be positive when conspecific density is low but predators also need areas with prey availability, associated with competition, which increases the risk of suffering losses but stabilises populations. We studied relationships between European rabbits Oryctolagus cuniculus (prey) and adult eagle owls Bubo bubo (predators) in south-western Europe. We assessed models explaining the predator population growth and stability. We estimated the abundance of rabbits and adult eagle owls during three years in eight localities of central-southern Spain. We explored models including rabbit and adult eagle owl abundance, accounting for yearly variations and including the locality as a random variable. We found that population growth of adult eagle owls was positive in situations with low conspecific abundance and tended to be negative but approaching equilibrium in situations of higher conspecific abundance. Population growth was also positively related to previous summer rabbit density when taking into account eagle owl conspecific abundance, possibly indicating that rabbits may support recruitment. Furthermore, abundance stability of adult eagle owls was positively related to previous winter-spring rabbit density, which could suggest predator population stabilisation through quick territory occupation in high-quality areas. These results exemplify the trade-off between prey availability and abundance of adult predators related to population growth and abundance stability in the eagle owl-rabbit system in south-western Europe. Despite rabbits have greatly declined during the last decades and eagle owls locally specialise on them, eagle owls currently have a favourable conservation status. As eagle owls are the only nocturnal raptor with such dependence on rabbits, this could point out that predators may overcome prey decreases in areas with
Density-dependent habitat selection by brown-headed cowbirds (Molothrus ater) in tallgrass prairie
Jensen, W.E.; Cully, J.F., Jr.
2005-01-01
Local distributions of avian brood parasites among their host habitats may depend upon conspecific parasite density. We used isodar analysis to test for density-dependent habitat selection in brown-headed cowbirds (Molothrus ater) among tallgrass prairie adjacent to wooded edges, and prairie interior habitat (>100 m from wooded edges) with and without experimental perches. Eight study sites containing these three habitat treatments were established along a geographical gradient in cowbird abundance within the Flint Hills region of Eastern Kansas and Oklahoma, USA. The focal host species of our study, the dickcissel (Spiza americana), is the most abundant and preferred cowbird host in the prairie of this region. Cowbird relative abundance and cowbird:host abundance ratios were used as estimates of female cowbird density, whereas cowbird egg density was measured as parasitism frequency (percent of dickcissel nests parasitized), and parasitism intensity (number of cowbird eggs per parasitized nest). Geographical variation in cowbird abundance was independent of host abundance. Within study sites, host abundance was highest in wooded edge plots, intermediate in the experimental perch plots, and lowest in prairie interior. Cowbirds exhibited a pattern of density-dependent selection of prairie edge versus experimental perch and interior habitats. On sites where measures of cowbird density were lowest, all cowbird density estimates (female cowbirds and their eggs) were highest near (???100 m) wooded edges, where host and perch availability are highest. However, as overall cowbird density increased geographically, these density estimates increased more rapidly in experimental perch plots and prairie interiors. Variation in cowbird abundance and cowbird:host ratios suggested density-dependent cowbird selection of experimental perch over prairie interior habitat, but parasitism levels on dickcissel nests were similar among these two habitats at all levels of local cowbird
Time-dependent density functional methods for Raman spectra in open-shell systems.
Aquino, Fredy W; Schatz, George C
2014-01-16
We present an implementation of a time-dependent density functional theory (TD-DFT) linear response module in NWChem for unrestricted DFT calculations and apply it to the calculation of resonant Raman spectra in open-shell molecular systems using the short-time approximation. The new source code was validated and applied to simulate Raman spectra on several doublet organic radicals (e.g., benzyl, benzosemiquinone, TMPD, trans-stilbene anion and cation, and methyl viologen) and the metal complex copper phthalocyanine. We also introduce a divide-and-conquer approach for the evaluation of polarizabilities in relatively large systems (e.g., copper phthalocyanine). The implemented tool gives comparisons with experiment that are similar to what is commonly found for closed-shell systems, with good agreement for most features except for small frequency shifts, and occasionally large deviations for some modes that depend on the molecular system studied, experimental conditions not being accounted in the modeling such as solvation effects and extra solvent-based peaks, and approximations in the underlying theory. The approximations used in the quantum chemical modeling include (i) choice of exchange-correlation functional and basis set; (ii) harmonic approximation used in the frequency analysis to determine vibrational normal modes; and (iii) short-time approximation (omission of nuclear motion effects) used in calculating resonant Raman spectra. PMID:24380604
Density dependent growth in adult brown frogs Rana arvalis and Rana temporaria - A field experiment
NASA Astrophysics Data System (ADS)
Loman, Jon; Lardner, Björn
2009-11-01
In species with complex life cycles, density regulation can operate on any of the stages. In frogs there are almost no studies of density effects on the performance of adult frogs in the terrestrial habitat. We therefore studied the effect of summer density on the growth rate of adult frogs during four years. Four 30 by 30 m plots in a moist meadow were used. In early summer, when settled after post-breeding migration, frogs ( Rana arvalis and Rana temporaria that have a very similar ecology and potentially compete) were enclosed by erecting a fence around the plots. Frogs were captured, measured, marked and partly relocated to create two high density and two low density plots. In early autumn the frogs were again captured and their individual summer growth determined. Growth effects were evaluated in relation to two density measures: density by design (high/low manipulation), and actual (numerical) density. R. arvalis in plots with low density by design grew faster than those in high density plots. No such effect was found for R. temporaria. For none of the species was growth related to actual summer density, determined by the Lincoln index and including the density manipulation. The result suggests that R. arvalis initially settled according to an ideal free distribution and that density had a regulatory effect (mediated through growth). The fact that there were no density effects on R. temporaria (and a significant difference in its response to that of R. arvalis) suggests it is a superior competitor to R. arvalis during the terrestrial phase. There were no density effects on frog condition index, suggesting that the growth rate modifications may actually be an adaptive trait of R. arvalis. The study demonstrates that density regulation may be dependent on resources in frogs' summer habitat.
Filtered density function approach for reactive transport in groundwater
NASA Astrophysics Data System (ADS)
Suciu, Nicolae; Schüler, Lennart; Attinger, Sabine; Knabner, Peter
2016-04-01
Spatial filtering may be used in coarse-grained simulations (CGS) of reactive transport in groundwater, similar to the large eddy simulations (LES) in turbulence. The filtered density function (FDF), stochastically equivalent to a probability density function (PDF), provides a statistical description of the sub-grid, unresolved, variability of the concentration field. Besides closing the chemical source terms in the transport equation for the mean concentration, like in LES-FDF methods, the CGS-FDF approach aims at quantifying the uncertainty over the whole hierarchy of heterogeneity scales exhibited by natural porous media. Practically, that means estimating concentration PDFs on coarse grids, at affordable computational costs. To cope with the high dimensionality of the problem in case of multi-component reactive transport and to reduce the numerical diffusion, FDF equations are solved by particle methods. But, while trajectories of computational particles are modeled as stochastic processes indexed by time, the concentration's heterogeneity is modeled as a random field, with multi-dimensional, spatio-temporal sets of indices. To overcome this conceptual inconsistency, we consider FDFs/PDFs of random species concentrations weighted by conserved scalars and we show that their evolution equations can be formulated as Fokker-Planck equations describing stochastically equivalent processes in concentration-position spaces. Numerical solutions can then be approximated by the density in the concentration-position space of an ensemble of computational particles governed by the associated Itô equations. Instead of sequential particle methods we use a global random walk (GRW) algorithm, which is stable, free of numerical diffusion, and practically insensitive to the increase of the number of particles. We illustrate the general FDF approach and the GRW numerical solution for a reduced complexity problem consisting of the transport of a single scalar in groundwater
Dennehy, John J.; Livdahl, Todd P.
2004-01-01
Strains of Caenorhabditis elegans obtained from their natural soil environment exhibit one of two forms of foraging behavior. Some strains forage solitarily and disperse evenly on a bacterial lawn. Other strains move rapidly until they encounter groups of conspecifics, and then slow their movement and join the group. Strains expressing these behaviors are globally widespread and have been isolated from the same location, suggesting a foraging polymorphism. We hypothesized that density-dependent selection maintains both foraging alleles in populations. Alternatively, both foraging alleles could be retained in populations through frequency-dependent selection. We tested both of these hypotheses by manipulating strain density and frequency, and observing changes in population density over time. Our results indicated that neither density- nor frequency-dependent selection appears to be responsible for the observed polymorphism. The clumping strain consistently out-competed the solitary strain over all treatment levels. We suggest other potential factors that may maintain both alleles in populations. PMID:19262816
A coarse-grain force field for RDX: Density dependent and energy conserving
NASA Astrophysics Data System (ADS)
Moore, Joshua D.; Barnes, Brian C.; Izvekov, Sergei; Lísal, Martin; Sellers, Michael S.; Taylor, DeCarlos E.; Brennan, John K.
2016-03-01
We describe the development of a density-dependent transferable coarse-grain model of crystalline hexahydro-1,3,5-trinitro-s-triazine (RDX) that can be used with the energy conserving dissipative particle dynamics method. The model is an extension of a recently reported one-site model of RDX that was developed by using a force-matching method. The density-dependent forces in that original model are provided through an interpolation scheme that poorly conserves energy. The development of the new model presented in this work first involved a multi-objective procedure to improve the structural and thermodynamic properties of the previous model, followed by the inclusion of the density dependency via a conservative form of the force field that conserves energy. The new model accurately predicts the density, structure, pressure-volume isotherm, bulk modulus, and elastic constants of the RDX crystal at ambient pressure and exhibits transferability to a liquid phase at melt conditions.
Density Dependence of Charge-4 Vortex Splitting in Bose–Einstein Condensates
NASA Astrophysics Data System (ADS)
Shibayama, Hitoshi; Tsukada, Akinori; Yoshihara, Takahisa; Kuwamoto, Takeshi
2016-05-01
We studied the axial-direction density dependence of the splitting of a charge-4 vortex created in 87Rb Bose–Einstein condensates. Vortices were generated by topological phase imprinting, and the axial density of the condensates was controlled by an optical potential. Linear and triangular arrangements of four single-charged vortices that emerged through the charge-4 vortex collapse were observed. The splitting of the charge-4 vortices was suppressed by maintaining the density outside the l = 2 unstable mode regions where linear arrangements were formed. In addition, we studied vortex dynamics in a high density region for which investigations have not been previously performed.
Tussupbayev, Samat; Govind, Niranjan; Lopata, Kenneth A.; Cramer, Christopher J.
2015-03-10
We assess the performance of real-time time-dependent density functional theory (RT-TDDFT) for the calculation of absorption spectra of 12 organic dye molecules relevant to photovoltaics and dye sensitized solar cells with 8 exchange-correlation functionals (3 traditional, 3 global hybrids, and 2 range-separated hybrids). We compare the calculations with traditional linear-response (LR) TDDFT. In addition, we demonstrate the efficacy of the RT-TDDFT approach to calculate wide absorption spectra of two large chromophores relevant to photovoltaics and molecular switches.
Cascading effects of belowground predators on plant communities are density-dependent.
Thakur, Madhav Prakash; Herrmann, Martina; Steinauer, Katja; Rennoch, Saskia; Cesarz, Simone; Eisenhauer, Nico
2015-10-01
Soil food webs comprise a multitude of trophic interactions that can affect the composition and productivity of plant communities. Belowground predators feeding on microbial grazers like Collembola could decelerate nutrient mineralization by reducing microbial turnover in the soil, which in turn could negatively influence plant growth. However, empirical evidences for the ecological significance of belowground predators on nutrient cycling and plant communities are scarce. Here, we manipulated predator density (Hypoaspis aculeifer: predatory mite) with equal densities of three Collembola species as a prey in four functionally dissimilar plant communities in experimental microcosms: grass monoculture (Poa pratensis), herb monoculture (Rumex acetosa), legume monoculture (Trifolium pratense), and all three species as a mixed plant community. Density manipulation of predators allowed us to test for density-mediated effects of belowground predators on Collembola and lower trophic groups. We hypothesized that predator density will reduce Collembola population causing a decrease in nutrient mineralization and hence detrimentally affect plant growth. First, we found a density-dependent population change in predators, that is, an increase in low-density treatments, but a decrease in high-density treatments. Second, prey suppression was lower at high predator density, which caused a shift in the soil microbial community by increasing the fungal: bacterial biomass ratio, and an increase of nitrification rates, particularly in legume monocultures. Despite the increase in nutrient mineralization, legume monocultures performed worse at high predator density. Further, individual grass shoot biomass decreased in monocultures, while it increased in mixed plant communities with increasing predator density, which coincided with elevated soil N uptake by grasses. As a consequence, high predator density significantly increased plant complementarity effects indicating a decrease in
Spatially heterogeneous populations with mixed negative and positive local density dependence.
Knipl, Diána; Röst, Gergely
2016-06-01
Identifying the steady states of a population is a key issue in theoretical ecology, that includes the study of spatially heterogeneous populations. There are several examples of real ecosystems in patchy environments where the habitats are heterogeneous in their local density dependence. We investigate a multi-patch model of a single species with spatial dispersal, where the growth of the local population is logistic in some localities (negative density dependence) while other patches exhibit a strong Allee effect (positive density dependence). When the local dynamics is logistic in each patch and the habitats are interconnected by dispersal then the total population has only the extinction steady state and a componentwise positive equilibrium, corresponding to persistence in each patch. We show that animal populations in patchy environments can have a large number of steady states if local density dependence varies over the locations. It is demonstrated that, depending on the network topology of migration routes between the patches, the interaction of spatial dispersal and local density dependence can create a variety of coexisting stable positive equilibria. We give a detailed description of the multiple ways dispersal can rescue local populations from extinction. PMID:26801607
NASA Astrophysics Data System (ADS)
Erdinc, Ozgur; Willett, Peter; Bar-Shalom, Yaakov
2006-05-01
The probability hypothesis density (PHD) filter, an automatically track-managed multi-target tracker, is attracting increasing but cautious attention. Its derivation is elegant and mathematical, and thus of course many engineers fear it; perhaps that is currently limiting the number of researchers working on the subject. In this paper, we explore a physical-space approach - a bin model - which leads us to arrive the same filter equations as the PHD. Unlike the original derivation of the PHD filter, the concepts used are the familiar ones of conditional probability. The original PHD suffers from a "target-death" problem in which even a single missed detection can lead to the apparent disappearance of a target. To obviate this, PHD originator Mahler has recently developed a new "cardinalized" version of PHD (CPHD). We are able to extend our physical-space derivation to the CPHD case as well. We stress that the original derivations are mathematically correct, and need no embellishment from us; our contribution here is to offer an alternative derivation, one that we find appealing.
Representing the thermal state in time-dependent density functional theory
Modine, N. A.; Hatcher, R. M.
2015-05-28
Classical molecular dynamics (MD) provides a powerful and widely used approach to determining thermodynamic properties by integrating the classical equations of motion of a system of atoms. Time-Dependent Density Functional Theory (TDDFT) provides a powerful and increasingly useful approach to integrating the quantum equations of motion for a system of electrons. TDDFT efficiently captures the unitary evolution of a many-electron state by mapping the system into a fictitious non-interacting system. In analogy to MD, one could imagine obtaining the thermodynamic properties of an electronic system from a TDDFT simulation in which the electrons are excited from their ground state by a time-dependent potential and then allowed to evolve freely in time while statistical data are captured from periodic snapshots of the system. For a variety of systems (e.g., many metals), the electrons reach an effective state of internal equilibrium due to electron-electron interactions on a time scale that is short compared to electron-phonon equilibration. During the initial time-evolution of such systems following electronic excitation, electron-phonon interactions should be negligible, and therefore, TDDFT should successfully capture the internal thermalization of the electrons. However, it is unclear how TDDFT represents the resulting thermal state. In particular, the thermal state is usually represented in quantum statistical mechanics as a mixed state, while the occupations of the TDDFT wavefunctions are fixed by the initial state in TDDFT. We work to address this puzzle by (A) reformulating quantum statistical mechanics so that thermodynamic expectations can be obtained as an unweighted average over a set of many-body pure states and (B) constructing a family of non-interacting (single determinant) TDDFT states that approximate the required many-body states for the canonical ensemble.
Representing the thermal state in time-dependent density functional theory
NASA Astrophysics Data System (ADS)
Modine, N. A.; Hatcher, R. M.
2015-05-01
Classical molecular dynamics (MD) provides a powerful and widely used approach to determining thermodynamic properties by integrating the classical equations of motion of a system of atoms. Time-Dependent Density Functional Theory (TDDFT) provides a powerful and increasingly useful approach to integrating the quantum equations of motion for a system of electrons. TDDFT efficiently captures the unitary evolution of a many-electron state by mapping the system into a fictitious non-interacting system. In analogy to MD, one could imagine obtaining the thermodynamic properties of an electronic system from a TDDFT simulation in which the electrons are excited from their ground state by a time-dependent potential and then allowed to evolve freely in time while statistical data are captured from periodic snapshots of the system. For a variety of systems (e.g., many metals), the electrons reach an effective state of internal equilibrium due to electron-electron interactions on a time scale that is short compared to electron-phonon equilibration. During the initial time-evolution of such systems following electronic excitation, electron-phonon interactions should be negligible, and therefore, TDDFT should successfully capture the internal thermalization of the electrons. However, it is unclear how TDDFT represents the resulting thermal state. In particular, the thermal state is usually represented in quantum statistical mechanics as a mixed state, while the occupations of the TDDFT wavefunctions are fixed by the initial state in TDDFT. We work to address this puzzle by (A) reformulating quantum statistical mechanics so that thermodynamic expectations can be obtained as an unweighted average over a set of many-body pure states and (B) constructing a family of non-interacting (single determinant) TDDFT states that approximate the required many-body states for the canonical ensemble.
Assessment of dispersion-corrected density functional approaches for extended systems
NASA Astrophysics Data System (ADS)
Al-Saidi, Wissam; Voora, Vamsee; Jordan, Ken
2011-03-01
Standard density functional (DFT) methods are known to fail in describing the long range van der Waals interactions, and currently, there is a great interest in incorporating dispersion corrections in density functionals. Recently, Tkatchenko and Scheffler introduced a new scheme where dispersion corrections are included by a summation of damped interatomic C6 / R6 terms. However, contrary to the DFT-D2 approach of Grimme, the C6 coefficients depend on the electron density through a Hirshfeld atom-in-a-molecule decomposition scheme. We have implemented the vdW-TS approach in VASP and applied it to the study of a series of prototype dispersion-dominated systems including layered materials, noble-gas solids and molecular crystals. Full optimization of all degrees of freedom is possible in our implementation because dispersion corrections are computed for the forces acting on the atoms, and also the stresses on the unitcell. Our results show that the vdW-TS method yield good structure, bulk moduli, and cohesive energies of weakly bonded systems in much better agreement with experiment than those obtained with standard DFT approaches.
Negative density dependence of seed dispersal and seedling recruitment in a neotropical palm.
Jansen, Patrick A; Visser, Marco D; Joseph Wright, S; Rutten, Gemma; Muller-Landau, Helene C
2014-09-01
Negative density dependence (NDD) of recruitment is pervasive in tropical tree species. We tested the hypotheses that seed dispersal is NDD, due to intraspecific competition for dispersers, and that this contributes to NDD of recruitment. We compared dispersal in the palm Attalea butyracea across a wide range of population density on Barro Colorado Island in Panama and assessed its consequences for seed distributions. We found that frugivore visitation, seed removal and dispersal distance all declined with population density of A. butyracea, demonstrating NDD of seed dispersal due to competition for dispersers. Furthermore, as population density increased, the distances of seeds from the nearest adult decreased, conspecific seed crowding increased and seedling recruitment success decreased, all patterns expected under poorer dispersal. Unexpectedly, however, our analyses showed that NDD of dispersal did not contribute substantially to these changes in the quality of the seed distribution; patterns with population density were dominated by effects due solely to increasing adult and seed density. PMID:25039608
Universal time dependence of nighttime F region densities at high latitudes
NASA Technical Reports Server (NTRS)
De La Beaujardiere, O.; Wickwar, V. B.; Caudal, G.; Holt, J. M.; Craven, J. D.; Frank, L. A.; Brace, L. H.
1985-01-01
Coincident auroral-zone experiments using three incoherent-scatter radars at widely spaced longitudes are reported. The observational results demonstrate that, during the night, the F layer electron density is strongly dependent on the longitude of the observing site. Ionization patches were observed in the nighttime F region from the Chatanika and EISCAT radars, while densities observed from the Millstone radar were substantially smaller. The electron density within these maxima is larger at EISCAT than at Chatanika. When observed in the midnight sector auroral zone, these densities had a peak density at a high altitude of 360-475 km. The density was maximum when EISCAT was in the midnight sector and minimum when Millstone was in the midnight sector. A minimum in insolation in the auroral zone occurs at the UT when Millstone is in the midnight sector.
NASA Astrophysics Data System (ADS)
Wang, RuLin; Zheng, Xiao; Kwok, YanHo; Xie, Hang; Chen, GuanHua; Yam, ChiYung
2015-04-01
Understanding electronic dynamics on material surfaces is fundamentally important for applications including nanoelectronics, inhomogeneous catalysis, and photovoltaics. Practical approaches based on time-dependent density functional theory for open systems have been developed to characterize the dissipative dynamics of electrons in bulk materials. The accuracy and reliability of such approaches depend critically on how the electronic structure and memory effects of surrounding material environment are accounted for. In this work, we develop a novel squared-Lorentzian decomposition scheme, which preserves the positive semi-definiteness of the environment spectral matrix. The resulting electronic dynamics is guaranteed to be both accurate and convergent even in the long-time limit. The long-time stability of electronic dynamics simulation is thus greatly improved within the current decomposition scheme. The validity and usefulness of our new approach are exemplified via two prototypical model systems: quasi-one-dimensional atomic chains and two-dimensional bilayer graphene.
Wang, RuLin; Zheng, Xiao; Kwok, YanHo; Xie, Hang; Chen, GuanHua; Yam, ChiYung
2015-04-14
Understanding electronic dynamics on material surfaces is fundamentally important for applications including nanoelectronics, inhomogeneous catalysis, and photovoltaics. Practical approaches based on time-dependent density functional theory for open systems have been developed to characterize the dissipative dynamics of electrons in bulk materials. The accuracy and reliability of such approaches depend critically on how the electronic structure and memory effects of surrounding material environment are accounted for. In this work, we develop a novel squared-Lorentzian decomposition scheme, which preserves the positive semi-definiteness of the environment spectral matrix. The resulting electronic dynamics is guaranteed to be both accurate and convergent even in the long-time limit. The long-time stability of electronic dynamics simulation is thus greatly improved within the current decomposition scheme. The validity and usefulness of our new approach are exemplified via two prototypical model systems: quasi-one-dimensional atomic chains and two-dimensional bilayer graphene.
Dependence of SOL Widths on Plasma Current and Density in NSTX H-mode Plasmas
Ahn, J W; Maingi, Rajesh; Boedo, J.; Soukhanovskii, V. A.
2009-01-01
The dependence of various SOL widths on the line-averaged density ((n) over bar (e)) and plasma current (I(p)) for the quiescent H-mode plasmas with Type-V ELMs in the National Spherical Torus Experiment (NSTX) was investigated. It is found that the heat flux SOL width (lambda(q)), measured by the IR camera, is virtually insensitive to (n) over bar (e) and has a strong negative dependence on I(p). This insensitivity of lambda(q) to (n) over bare is consistent with the scaling law from JET H-mode plasmas that shows a very weak dependence on the upstream density. The electron temperature, ion saturation current density, electron density, and electron pressure decay lengths (lambda(Te), lambda(jsat), lambda(ne), and lambda(pe), respectively) measured by the probe showed that lambda(Te) and lambda(jsat) have strong negative dependence on I(p), whereas lambda(ne) and lambda(pe) revealed only a little or no dependence. The dependence of lambda(Te) on I(p) is consistent with the scaling law in the literature, while lambda(ne) and lambda(pe) dependence shows a different trend. (C) 2009 Elsevier B.V. All rights reserved.
Dependence of various SOL widths on plasma current and density in NSTX H-mode plasmas
Ahn, J; Maingi, R; Boedo, J; Soukhanovskii, V A
2009-02-12
The dependence of various SOL widths on the line-averaged density ({ovr n}{sub e}) and plasma current (l{sub p}) for the quiescent H-mode plasmas with Type-V ELMs in the National Spherical Torus Experiment (NSTX) was investigated. It is found that the heat flux SOL width ({lambda}{sub q}), measured by the IR camera, is virtually insensitive to {ovr n}{sub e} and has a strong negative dependence on l{sub p}. This insensitivity of {lambda}{sub q} to {ovr n}{sub e} is consistent with the scaling law from JET H-mode plasmas that shows a very weak dependence on the upstream density. The electron temperature, ion saturation current density, electron density, and electron pressure decay lengths ({lambda}{sub Te}, {lambda}{sub jsat}, {lambda}{sub ne}, and {lambda}{sub pe}, respectively) measured by the probe showed that {lambda}{sub Te} and {lambda}{sub jsat} have strong negative dependence on l{sub p}, whereas {lambda}{sub ne} and {lambda}{sub pe} revealed only a little or no dependence. The dependence of {lambda}{sub Te} on l{sub p} is consistent with the scaling law in the literature while {lambda}{sub ne} and {lambda}{sub pe} dependence shows a different trend.
Cubaynes, Sarah; MacNulty, Daniel R; Stahler, Daniel R; Quimby, Kira A; Smith, Douglas W; Coulson, Tim
2014-11-01
Understanding the population dynamics of top-predators is essential to assess their impact on ecosystems and to guide their management. Key to this understanding is identifying the mechanisms regulating vital rates. Determining the influence of density on survival is necessary to understand the extent to which human-caused mortality is compensatory or additive. In wolves (Canis lupus), empirical evidence for density-dependent survival is lacking. Dispersal is considered the principal way in which wolves adjust their numbers to prey supply or compensate for human exploitation. However, studies to date have primarily focused on exploited wolf populations, in which density-dependent mechanisms are likely weak due to artificially low wolf densities. Using 13 years of data on 280 collared wolves in Yellowstone National Park, we assessed the effect of wolf density, prey abundance and population structure, as well as winter severity, on age-specific survival in two areas (prey-rich vs. prey-poor) of the national park. We further analysed cause-specific mortality and explored the factors driving intraspecific aggression in the prey-rich northern area of the park. Overall, survival rates decreased during the study. In northern Yellowstone, density dependence regulated adult survival through an increase in intraspecific aggression, independent of prey availability. In the interior of the park, adult survival was less variable and density-independent, despite reduced prey availability. There was no effect of prey population structure in northern Yellowstone, or of winter severity in either area. Survival was similar among yearlings and adults, but lower for adults older than 6 years. Our results indicate that density-dependent intraspecific aggression is a major driver of adult wolf survival in northern Yellowstone, suggesting intrinsic density-dependent mechanisms have the potential to regulate wolf populations at high ungulate densities. When low prey availability or high
A comprehensive approach for the assessment of in-situ pavement density using GPR technique
NASA Astrophysics Data System (ADS)
Plati, Christina; Georgiou, Panos; Loizos, Andreas
2013-04-01
electromagnetic mixing (EM) theory, through the utilization of proper models. These models enable the prediction of asphalt mixture density dependent on its bulk dielectric constant as measured by the GPR, the dielectric properties of the asphalt mix materials, as well as other material information. The goal of the present study is to attempt to verify the prediction performance of various density models. To accomplish this goal GPR surveys were carried out in the field during asphalt pavement construction to evaluate the density results due to different compaction modes. The GPR data was analyzed to calculate the appropriate asphalt mix dielectric properties needed for the activation of the considered density prediction models. Predicted densities were compared with densities of the field cores extracted from the as-built asphalt pavement prior to trafficking. It was found that the predicted density values were significantly lower when compared to the ground truth data. A further investigation of the effect of temperature on GPR readings showed that GPR seems to overestimate the in-situ density. However, this approach could be used effectively to evaluate the performance of different compaction methods and set up the compaction pattern that is needed to achieve the desired asphalt pavement density.
Bhambure, Rahul; Gillespie, Christopher M; Phillips, Michael; Graalfs, Heiner; Lenhoff, Abraham M
2016-09-01
The ligand density critically affects the performance of ion-exchange resins in such measures as the adsorption capacity and transport characteristics. However, for tentacular and other polymer-modified exchangers, the mechanistic basis of the effect of ligand density on performance is not yet fully understood. In this study we map the ionic strength-dependent structural changes in tentacular cation exchangers with variable ligand densities as the basis for subsequent investigation of effects on functional properties. Inverse size-exclusion chromatography (ISEC), scanning electron microscopy (SEM) and small-angle x-ray scattering (SAXS) were used to assess the effect of ionic strength on the pore size and intraparticle architecture of resin variants with different ligand densities. Comparison of ISEC and cryo-SEM results shows a considerable reduction in average pore size with increasing ligand density; these methods also confirm an increase of average pore size at higher ionic strengths. SAXS analysis of ionic strength-dependent conformational changes in the grafted polyelectrolyte layer shows a characteristic ionomer peak at values of the scattering vector q (0.1-0.2Å(-1)) that depend on the ligand density and the ionic strength of the solution. This peak attribution reflects nanoscale changes in the structure of the grafted polyelectrolyte chains that can in turn be responsible for observed pore-size changes in the resins. Finally, salt breakthrough experiments confirm a stronger Donnan exclusion effect on pore accessibility for small ions in the high ligand density variant. PMID:27544749
Adaptive nest clustering and density-dependent nest survival in dabbling ducks
Ringelman, Kevin M.; Eadie, John M.; Ackerman, Joshua T.
2014-01-01
Density-dependent population regulation is observed in many taxa, and understanding the mechanisms that generate density dependence is especially important for the conservation of heavily-managed species. In one such system, North American waterfowl, density dependence is often observed at continental scales, and nest predation has long been implicated as a key factor driving this pattern. However, despite extensive research on this topic, it remains unclear if and how nest density influences predation rates. Part of this confusion may have arisen because previous studies have studied density-dependent predation at relatively large spatial and temporal scales. Because the spatial distribution of nests changes throughout the season, which potentially influences predator behavior, nest survival may vary through time at relatively small spatial scales. As such, density-dependent nest predation might be more detectable at a spatially- and temporally-refined scale and this may provide new insights into nest site selection and predator foraging behavior. Here, we used three years of data on nest survival of two species of waterfowl, mallards and gadwall, to more fully explore the relationship between local nest clustering and nest survival. Throughout the season, we found that the distribution of nests was consistently clustered at small spatial scales (˜50–400 m), especially for mallard nests, and that this pattern was robust to yearly variation in nest density and the intensity of predation. We demonstrated further that local nest clustering had positive fitness consequences – nests with closer nearest neighbors were more likely to be successful, a result that is counter to the general assumption that nest predation rates increase with nest density.
A New Approach of Designing Superalloys for Low Density
NASA Technical Reports Server (NTRS)
MacKay, Rebecca A.; Gabb, Timothy P.; Smialek, James L.; Nathal, Michael V.
2010-01-01
New low-density single-crystal (LDS) alloy, have bee. developed for turbine blade applications, which have the potential for significant improvements in the thrust-to-weight ratio over current production superalloys. An innovative alloying strategy was wed to achieve alloy density reductions, high-temperature creep resistance, microstructural stability, and cyclic oxidation resistance. The alloy design relies on molybdenum as a potent. lower-density solid-solution strengthener in the nickel-based superalloy. Low alloy density was also achieved with modest rhenium levels tmd the absence of tungsten. Microstructural, physical mechanical, and environmental testing demonstrated the feasibility of this new LDS superalloy design.
An Approach to Calculate Mineralś Bulk Moduli KS from Chemical Composition and Density ρ
NASA Astrophysics Data System (ADS)
Breuer, S.; Schilling, F. R.; Mueller, B.; Drüppel, K.
2015-12-01
The elastic properties of minerals are fundamental parameters for technical and geotechnical applications and an important research topic towards a better understanding of the Eart&hacute;s interior. Published elastic properties, chemical composition, and density data of 86 minerals (total of 258 data including properties of minerals at various p, T conditions) were collected into a database. It was used to test different hypotheses about relationships between these properties (e.g. water content in minerals and their Poisson's ratio). Furthermore, a scheme to model the average elastic properties, i.e. the bulk modulus KS, based on mineral density and composition was developed. Birc&hacute;s law, a linearity between density ρ and wave velocity (e.g. vp.), is frequently used in seismic and seismology to derive density of the Eart&hacute;s interior from seismic velocities. Applying the compiled mineral data contradicts the use of a simple velocity-density relation (e.g. Gardneŕs relation, 1974). The presented model-approach to estimate the mineralś bulk moduli Ks (as Voigt-Reuss-Hill average) is based on the idea of pressure-temperature (p-T) dependent ionś bulk moduli. Using a multi-exponential regression to ascertain the ionś bulk moduli and by applying an exponential scaling with density ρ, their bulk moduli could be modelled. As a result, > 88 % of the 258 bulk moduli data are predicted with an uncertainty of < 20 % compared to published values. Compared to other models (e.g. Anderson et al. 1970 and Anderson & Nafe 1965), the here presented approach to model the bulk moduli only requires the density ρ and chemical composition of the mineral and is not limited to a specific group of minerals, composition, or structure. In addition to this, by using the pressure and temperature dependent density ρ(p, T), it is possible to predict bulk moduli for varying p-T conditions. References:Gardner, G.H.F, Gardner, L.W. and Gregory, A.R. (1974). Geophysics, 39, No. 6
An Approach to Calculate Mineralś Bulk Moduli KS from Chemical Composition and Density ρ
NASA Astrophysics Data System (ADS)
Breuer, S.; Schilling, F. R.; Mueller, B.; Drüppel, K.
2015-12-01
The elastic properties of minerals are fundamental parameters for technical and geotechnical applications and an important research topic towards a better understanding of the Earth's interior. Published elastic properties, chemical composition, and density data of 86 minerals (total of 258 data including properties of minerals at various p, T conditions) were collected into a database. It was used to test different hypotheses about relationships between these properties (e.g. water content in minerals and their Poisson's ratio). Furthermore, a scheme to model the average elastic properties, i.e. the bulk modulus KS, based on mineral density and composition was developed. Birch's law, a linearity between density ρ and wave velocity (e.g. vp.), is frequently used in seismic and seismology to derive density of the Earth's interior from seismic velocities. Applying the compiled mineral data contradicts the use of a simple velocity-density relation (e.g. Gardneŕs relation, 1974). The presented model-approach to estimate the mineralś bulk moduli Ks (as Voigt-Reuss-Hill average) is based on the idea of pressure-temperature (p-T) dependent ionś bulk moduli. Using a multi-exponential regression to ascertain the ionś bulk moduli and by applying an exponential scaling with density ρ, their bulk moduli could be modelled. As a result, > 88 % of the 258 bulk moduli data are predicted with an uncertainty of < 20 % compared to published values. Compared to other models (e.g. Anderson et al. 1970 and Anderson & Nafe 1965), the here presented approach to model the bulk moduli only requires the density ρ and chemical composition of the mineral and is not limited to a specific group of minerals, composition, or structure. In addition to this, by using the pressure and temperature dependent density ρ(p, T), it is possible to predict bulk moduli for varying p-T conditions. References:Gardner, G.H.F, Gardner, L.W. and Gregory, A.R. (1974). Geophysics, 39, No. 6, 770
Burgess, Malcolm D; Nicoll, Malcolm A.C; Jones, Carl G; Norris, Ken
2008-01-01
Spatial processes could play an important role in density-dependent population regulation because the disproportionate use of poor quality habitats as population size increases is widespread in animal populations—the so-called buffer effect. While the buffer effect patterns and their demographic consequences have been described in a number of wild populations, much less is known about how dispersal affects distribution patterns and ultimately density dependence. Here, we investigated the role of dispersal in spatial density dependence using an extraordinarily detailed dataset from a reintroduced Mauritius kestrel (Falco punctatus) population with a territorial (despotic) breeding system. We show that recruitment rates varied significantly between territories, and that territory occupancy was related to its recruitment rate, both of which are consistent with the buffer effect theory. However, we also show that restricted dispersal affects the patterns of territory occupancy with the territories close to release sites being occupied sooner and for longer as the population has grown than the territories further away. As a result of these dispersal patterns, the strength of spatial density dependence is significantly reduced. We conclude that restricted dispersal can modify spatial density dependence in the wild, which has implications for the way population dynamics are likely to be impacted by environmental change. PMID:18285284
Density-dependent habitat selection and partitioning between two sympatric ungulates.
van Beest, Floris M; McLoughlin, Philip D; Vander Wal, Eric; Brook, Ryan K
2014-08-01
Theory on density-dependent habitat selection predicts that as population density of a species increases, use of higher quality (primary) habitat by individuals declines while use of lower quality (secondary) habitat rises. Habitat partitioning is often considered the primary mechanism for coexistence between similar species, but how this process evolves with changes in population density remains to be empirically tested for free-ranging ungulates. We used resource-selection functions to quantify density effects on landscape-scale habitat selection of two sympatric species of ungulates [moose (Alces alces) and elk (Cervus canadensis manitobensis)] in Riding Mountain National Park, Manitoba, Canada (2000-2011). The density of elk was actively reduced from 1.2 to 0.4 elk km(-2) through increased hunting effort during the period of study, while moose density decreased without additional human influence from 1.6-0.7 moose km(-2). Patterns of habitat selection during winter by both species changed in accordance to expectations from density-dependent habitat-selection theory. At low intraspecific density, moose and elk did not partition habitat, as both species selected strongly for mixed forest (primary habitat providing both food and cover), but did so in different areas segregated across an elevational gradient. As intraspecific density increased, selection for primary habitat by both species decreased, while selection for secondary, lower quality habitat such as agricultural fields (for elk) and built-up areas (for moose) increased. We show that habitat-selection strategies during winter for moose and elk, and subsequent effects on habitat partitioning, depend heavily on the position in state space (density) of both species. PMID:24913777
Yang Heping; Magilnick, Nathaniel; Xia Meng; Lu, Shelly C.
2008-01-15
Hepatocyte growth factor (HGF) is a potent hepatocyte mitogen that exerts opposing effects depending on cell density. Glutathione (GSH) is the main non-protein thiol in mammalian cells that modulates growth and apoptosis. We previously showed that GSH level is inversely related to cell density of hepatocytes and is positively related to growth. Our current work examined whether HGF can modulate GSH synthesis in a cell density-dependent manner and how GSH in turn influence HGF's effects. We found HGF treatment of H4IIE cells increased cell GSH levels only under subconfluent density. The increase in cell GSH under low density was due to increased transcription of GSH synthetic enzymes. This correlated with increased protein levels and nuclear binding activities of c-Jun, c-Fos, p65, p50, Nrf1 and Nrf2 to the promoter region of these genes. HGF acts as a mitogen in H4IIE cells under low cell density and protects against tumor necrosis factor {alpha} (TNF{alpha})-induced apoptosis by limiting JNK activation. However, HGF is pro-apoptotic under high cell density and exacerbates TNF{alpha}-induced apoptosis by potentiating JNK activation. The increase in cell GSH under low cell density allows HGF to exert its full mitogenic effect but is not necessary for its anti-apoptotic effect.
Underwood, Nora; Halpern, Stacey L
2012-05-01
How insect herbivores affect plant performance is of central importance to basic and applied ecology. A full understanding of herbivore effects on plant performance requires understanding interactions (if any) of herbivore effects with plant density and size because these interactions will be critical for determining how herbivores influence plant population size. However, few studies have considered these interactions, particularly over a wide enough range of densities to detect nonlinear effects. Here we ask whether plant density and herbivores influence plant performance linearly or nonlinearly, how plant density affects herbivore damage, and how herbivores alter density dependence in transitions between plant size classes. In a large field experiment, we manipulated the density of the herbaceous perennial plant Solanum carolinense and herbivore presence in a fully crossed design. We measured plant size, sexual reproduction, and damage to plants in two consecutive years, and asexual reproduction of new stems in the second year, allowing us to characterize both plant performance and rates of transition between plant size classes across years. We found nonlinear effects of plant density on damage. Damage by herbivores and plant density both influenced sexual and asexual reproduction of S. carolinense; these effects were mostly mediated via effects on plant size. Importantly, we found that herbivores altered the pattern of linear density dependence in some transition rates (including survival and asexual reproduction) between plant size classes. These results suggest that understanding the ecological or evolutionary effects of herbivores on plant populations requires consideration of plant density and plant size, because feedbacks between density, herbivores, and plant size may complicate longer-term dynamics. PMID:22764489
Time-dependent first-principles approaches to PV materials
Miyamoto, Yoshiyuki
2013-12-10
Computational scheme for designing photovoltaic (PV) materials is presented. First-principles electron dynamics of photo-excitation and subsequent electron-hole splitting is performed based on the time-dependent density functional theory. Photo-induced enhancement of dipole moment was observed in a polar crystal and a donor-acceptor molecular pair. These experiences will pave a way to design PV material from first-principles simulations.
Exposing extinction risk analysis to pathogens: Is disease just another form of density dependence?
Gerber, L.R.; McCallum, H.; Lafferty, K.D.; Sabo, J.L.; Dobson, A.
2005-01-01
In the United States and several other countries, the development of population viability analyses (PVA) is a legal requirement of any species survival plan developed for threatened and endangered species. Despite the importance of pathogens in natural populations, little attention has been given to host-pathogen dynamics in PVA. To study the effect of infectious pathogens on extinction risk estimates generated from PVA, we review and synthesize the relevance of host-pathogen dynamics in analyses of extinction risk. We then develop a stochastic, density-dependent host-parasite model to investigate the effects of disease on the persistence of endangered populations. We show that this model converges on a Ricker model of density dependence under a suite of limiting assumptions, including a high probability that epidemics will arrive and occur. Using this modeling framework, we then quantify: (1) dynamic differences between time series generated by disease and Ricker processes with the same parameters; (2) observed probabilities of quasi-extinction for populations exposed to disease or self-limitation; and (3) bias in probabilities of quasi-extinction estimated by density-independent PVAs when populations experience either form of density dependence. Our results suggest two generalities about the relationships among disease, PVA, and the management of endangered species. First, disease more strongly increases variability in host abundance and, thus, the probability of quasi-extinction, than does self-limitation. This result stems from the fact that the effects and the probability of occurrence of disease are both density dependent. Second, estimates of quasi-extinction are more often overly optimistic for populations experiencing disease than for those subject to self-limitation. Thus, although the results of density-independent PVAs may be relatively robust to some particular assumptions about density dependence, they are less robust when endangered populations are
Steele, Mark A.; Forrester, Graham E.
2005-01-01
Field experiments provide rigorous tests of ecological hypotheses but are usually limited to small spatial scales. It is thus unclear whether these findings extrapolate to larger scales relevant to conservation and management. We show that the results of experiments detecting density-dependent mortality of reef fish on small habitat patches scale up to have similar effects on much larger entire reefs that are the size of small marine reserves and approach the scale at which some reef fisheries operate. We suggest that accurate scaling is due to the type of species interaction causing local density dependence and the fact that localized events can be aggregated to describe larger-scale interactions with minimal distortion. Careful extrapolation from small-scale experiments identifying species interactions and their effects should improve our ability to predict the outcomes of alternative management strategies for coral reef fishes and their habitats. PMID:16150721
Steele, Mark A; Forrester, Graham E
2005-09-20
Field experiments provide rigorous tests of ecological hypotheses but are usually limited to small spatial scales. It is thus unclear whether these findings extrapolate to larger scales relevant to conservation and management. We show that the results of experiments detecting density-dependent mortality of reef fish on small habitat patches scale up to have similar effects on much larger entire reefs that are the size of small marine reserves and approach the scale at which some reef fisheries operate. We suggest that accurate scaling is due to the type of species interaction causing local density dependence and the fact that localized events can be aggregated to describe larger-scale interactions with minimal distortion. Careful extrapolation from small-scale experiments identifying species interactions and their effects should improve our ability to predict the outcomes of alternative management strategies for coral reef fishes and their habitats. PMID:16150721
The dependence of Islamic and conventional stocks: A copula approach
NASA Astrophysics Data System (ADS)
Razak, Ruzanna Ab; Ismail, Noriszura
2015-09-01
Recent studies have found that Islamic stocks are dependent on conventional stocks and they appear to be more risky. In Asia, particularly in Islamic countries, research on dependence involving Islamic and non-Islamic stock markets is limited. The objective of this study is to investigate the dependence between financial times stock exchange Hijrah Shariah index and conventional stocks (EMAS and KLCI indices). Using the copula approach and a time series model for each marginal distribution function, the copula parameters were estimated. The Elliptical copula was selected to present the dependence structure of each pairing of the Islamic stock and conventional stock. Specifically, the Islamic versus conventional stocks (Shariah-EMAS and Shariah-KLCI) had lower dependence compared to conventional versus conventional stocks (EMAS-KLCI). These findings suggest that the occurrence of shocks in a conventional stock will not have strong impact on the Islamic stock.
Zubillaga, María; Skewes, Oscar; Soto, Nicolás; Rabinovich, Jorge E.; Colchero, Fernando
2014-01-01
Understanding the mechanisms that drive population dynamics is fundamental for management of wild populations. The guanaco (Lama guanicoe) is one of two wild camelid species in South America. We evaluated the effects of density dependence and weather variables on population regulation based on a time series of 36 years of population sampling of guanacos in Tierra del Fuego, Chile. The population density varied between 2.7 and 30.7 guanaco/km2, with an apparent monotonic growth during the first 25 years; however, in the last 10 years the population has shown large fluctuations, suggesting that it might have reached its carrying capacity. We used a Bayesian state-space framework and model selection to determine the effect of density and environmental variables on guanaco population dynamics. Our results show that the population is under density dependent regulation and that it is currently fluctuating around an average carrying capacity of 45,000 guanacos. We also found a significant positive effect of previous winter temperature while sheep density has a strong negative effect on the guanaco population growth. We conclude that there are significant density dependent processes and that climate as well as competition with domestic species have important effects determining the population size of guanacos, with important implications for management and conservation. PMID:25514510
Lonely hearts or sex in the city? Density-dependent effects in mating systems
Kokko, Hanna; Rankin, Daniel J
2006-01-01
Two very basic ideas in sexual selection are heavily influenced by numbers of potential mates: the evolution of anisogamy, leading to sex role differentiation, and the frequency dependence of reproductive success that tends to equalize primary sex ratios. However, being explicit about the numbers of potential mates is not typical to most evolutionary theory of sexual selection. Here, we argue that this may prevent us from finding the appropriate ecological equilibria that determine the evolutionary endpoints of selection. We review both theoretical and empirical advances on how population density may influence aspects of mating systems such as intrasexual competition, female choice or resistance, and parental care. Density can have strong effects on selective pressures, whether or not there is phenotypic plasticity in individual strategies with respect to density. Mating skew may either increase or decrease with density, which may be aided or counteracted by changes in female behaviour. Switchpoints between alternative mating strategies can be density dependent, and mate encounter rates may influence mate choice (including mutual mate choice), multiple mating, female resistance to male mating attempts, mate searching, mate guarding, parental care, and the probability of divorce. Considering density-dependent selection may be essential for understanding how populations can persist at all despite sexual conflict, but simple models seem to fail to predict the diversity of observed responses in nature. This highlights the importance of considering the interaction between mating systems and population dynamics, and we strongly encourage further work in this area. PMID:16612890
Zubillaga, María; Skewes, Oscar; Soto, Nicolás; Rabinovich, Jorge E; Colchero, Fernando
2014-01-01
Understanding the mechanisms that drive population dynamics is fundamental for management of wild populations. The guanaco (Lama guanicoe) is one of two wild camelid species in South America. We evaluated the effects of density dependence and weather variables on population regulation based on a time series of 36 years of population sampling of guanacos in Tierra del Fuego, Chile. The population density varied between 2.7 and 30.7 guanaco/km2, with an apparent monotonic growth during the first 25 years; however, in the last 10 years the population has shown large fluctuations, suggesting that it might have reached its carrying capacity. We used a Bayesian state-space framework and model selection to determine the effect of density and environmental variables on guanaco population dynamics. Our results show that the population is under density dependent regulation and that it is currently fluctuating around an average carrying capacity of 45,000 guanacos. We also found a significant positive effect of previous winter temperature while sheep density has a strong negative effect on the guanaco population growth. We conclude that there are significant density dependent processes and that climate as well as competition with domestic species have important effects determining the population size of guanacos, with important implications for management and conservation. PMID:25514510
NASA Astrophysics Data System (ADS)
Farzanehpour, M.; Tokatly, I. V.
2016-05-01
We use analytic (current) density-potential maps of time-dependent (current) density-functional theory [TD(C)DFT] to inverse engineer analytically solvable time-dependent quantum problems. In this approach the driving potential (the control signal) and the corresponding solution of the Schrödinger equation are parametrized analytically in terms of the basic TD(C)DFT observables. We describe the general reconstruction strategy and illustrate it with a number of explicit examples. First we consider the real space one-particle dynamics driven by a time-dependent electromagnetic field and recover, from the general TDDFT reconstruction formulas, the known exact solution for a driven oscillator with a time-dependent frequency. Then we use analytic maps of the lattice TD(C)DFT to control quantum dynamics in a discrete space. As a first example we construct a time-dependent potential which generates prescribed dynamics on a tight-binding chain. Then our method is applied to the dynamics of spin-1/2 driven by a time-dependent magnetic field. We design an analytic control pulse that transfers the system from the ground to excited state and vice versa. This pulse generates the spin flip thus operating as a quantum not gate.
Temperature and density dependence of XANES spectra in warm dense aluminum plasmas
Recoules, V.; Mazevet, S.
2009-08-01
Using ab initio molecular-dynamics simulations combined with linear-response theory, we calculate the density and temperature dependence of the x-ray absorption near-edge structure (XANES) of a dense aluminum plasma. At solid density and for temperatures increasing up to 6 eV, we see that the XANES spectrum loses its well-known room-temperature structure, first due to melting and second due to loss of correlation in the liquid. Similarly, as the density decreases and the system evolves from a liquid to a plasma, the XANES spectrum becomes less structured. As the density is further lowered and the system turns into an atomic fluid, a pre-edge forms as the 3p state becomes bound. We suggest that direct measurements of the XANES spectra in this density region is a unique opportunity to validate pressure ionization models routinely used in plasma physics modeling.
Jiang Weizhou
2010-04-15
Effects of the density dependence of the nuclear symmetry energy on ground-state properties of superheavy nuclei are studied in the relativistic mean-field theory. It is found that the softening of the symmetry energy plays an important role in the empirical shift [Phys. Rev. C 67, 024309 (2003)] of spherical orbitals in superheavy nuclei. The calculation based on the relativistic mean-field models NL3 and FSUGold supports the double shell closure in {sup 292}120 with the softening of the symmetry energy. In addition, the significant effect of the density dependence of the symmetry energy on the neutron skin thickness in superheavy nuclei is investigated.
Franco de Carvalho, F; Tavernelli, I
2015-12-14
In this work, we derive a method to perform trajectory-based nonadiabatic dynamics that is able to describe both nonadiabatic transitions and intersystem crossing events (transitions between states of different spin-multiplicity) at the same level of theory, namely, time-dependent density functional theory (TDDFT). To this end, we combined our previously developed TDDFT-based trajectory surface hopping scheme with an accurate and efficient algorithm for the calculation of the spin-orbit coupling (SOC) matrix elements. More specifically, we designed two algorithms for the calculation of intersystem crossing transitions, one based on an extended Tully's surface hopping scheme including SOC and the second based on a Landau-Zener approximation applied to the spin sector of the electronic Hilbert space. This development allows for the design of an efficient on-the-fly nonadiabatic approach that can handle, on an equal footing, nonadiabatic and intersystem crossing transitions. The method is applied to the study of the photophysics of sulfur dioxide (SO2) in gas and liquid phases. PMID:26671356
Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory
George, S.DeBeer; Petrenko, T.; Neese, F.
2009-05-14
Iron K-edge X-ray absorption pre-edge features have been calculated using a time-dependent density functional approach. The influence of functional, solvation, and relativistic effects on the calculated energies and intensities has been examined by correlation of the calculated parameters to experimental data on a series of 10 iron model complexes, which span a range of high-spin and low-spin ferrous and ferric complexes in O{sub h} to T{sub d} geometries. Both quadrupole and dipole contributions to the spectra have been calculated. We find that good agreement between theory and experiment is obtained by using the BP86 functional with the CP(PPP) basis set on the Fe and TZVP one of the remaining atoms. Inclusion of solvation yields a small improvement in the calculated energies. However, the inclusion of scalar relativistic effects did not yield any improved correlation with experiment. The use of these methods to uniquely assign individual spectral transitions and to examine experimental contributions to backbonding is discussed.
Density-dependent speciation alters the structure and dynamics of neutral communities.
Wang, Shaopeng; Chen, Anping; Pacala, Stephen W; Fang, Jingyun
2015-05-01
The neutral theory of biodiversity (NTB) provides an individual-based modeling framework to study eco-evolutionary dynamics. Previous NTB models usually assumed the same per capita rate of speciation across lineages. However, population dynamics may induce macroevolutionary feedbacks that can result in variable per capita speciation rates across lineages. In this paper, with analytical and simulation approaches, we explore how different scenarios of density-dependent speciation may impact the diversity and phylogenetic patterns of neutral communities, and compare the results to predictions of the original NTB model with an invariant speciation rate. Our results show that positive per capita speciation rate-abundance relationships could result in higher species richness and evenness, enhanced stability (evidenced by higher post-disturbance recovery rates and lower temporal variability in species diversity), and higher imbalance in phylogenetic trees. The opposite patterns are predicted when per capita speciation rates decrease with abundance. Particularly, strong negative speciation rate-abundance relationships can generate a positive correlation between phylogenetic age and abundance, which has been observed in Panamanian tree species. Our findings demonstrate the importance of eco-evolutionary feedbacks for understanding long-term diversity and phylogenetic patterns in ecological communities. PMID:25701450
Linear-scaling time-dependent density-functional theory in the linear response formalism.
Zuehlsdorff, T J; Hine, N D M; Spencer, J S; Harrison, N M; Riley, D J; Haynes, P D
2013-08-14
We present an implementation of time-dependent density-functional theory (TDDFT) in the linear response formalism enabling the calculation of low energy optical absorption spectra for large molecules and nanostructures. The method avoids any explicit reference to canonical representations of either occupied or virtual Kohn-Sham states and thus achieves linear-scaling computational effort with system size. In contrast to conventional localised orbital formulations, where a single set of localised functions is used to span the occupied and unoccupied state manifold, we make use of two sets of in situ optimised localised orbitals, one for the occupied and one for the unoccupied space. This double representation approach avoids known problems of spanning the space of unoccupied Kohn-Sham states with a minimal set of localised orbitals optimised for the occupied space, while the in situ optimisation procedure allows for efficient calculations with a minimal number of functions. The method is applied to a number of medium sized organic molecules and a good agreement with traditional TDDFT methods is observed. Furthermore, linear scaling of computational cost with system size is demonstrated on (10,0) carbon nanotubes of different lengths. PMID:23947840
NASA Astrophysics Data System (ADS)
Franco de Carvalho, F.; Tavernelli, I.
2015-12-01
In this work, we derive a method to perform trajectory-based nonadiabatic dynamics that is able to describe both nonadiabatic transitions and intersystem crossing events (transitions between states of different spin-multiplicity) at the same level of theory, namely, time-dependent density functional theory (TDDFT). To this end, we combined our previously developed TDDFT-based trajectory surface hopping scheme with an accurate and efficient algorithm for the calculation of the spin-orbit coupling (SOC) matrix elements. More specifically, we designed two algorithms for the calculation of intersystem crossing transitions, one based on an extended Tully's surface hopping scheme including SOC and the second based on a Landau-Zener approximation applied to the spin sector of the electronic Hilbert space. This development allows for the design of an efficient on-the-fly nonadiabatic approach that can handle, on an equal footing, nonadiabatic and intersystem crossing transitions. The method is applied to the study of the photophysics of sulfur dioxide (SO2) in gas and liquid phases.
Franco de Carvalho, F.; Tavernelli, I.
2015-12-14
In this work, we derive a method to perform trajectory-based nonadiabatic dynamics that is able to describe both nonadiabatic transitions and intersystem crossing events (transitions between states of different spin-multiplicity) at the same level of theory, namely, time-dependent density functional theory (TDDFT). To this end, we combined our previously developed TDDFT-based trajectory surface hopping scheme with an accurate and efficient algorithm for the calculation of the spin-orbit coupling (SOC) matrix elements. More specifically, we designed two algorithms for the calculation of intersystem crossing transitions, one based on an extended Tully’s surface hopping scheme including SOC and the second based on a Landau-Zener approximation applied to the spin sector of the electronic Hilbert space. This development allows for the design of an efficient on-the-fly nonadiabatic approach that can handle, on an equal footing, nonadiabatic and intersystem crossing transitions. The method is applied to the study of the photophysics of sulfur dioxide (SO{sub 2}) in gas and liquid phases.
Scale-dependent shifts in the species composition of flower visitors with changing floral density.
Essenberg, Carla J
2013-01-01
Responses of flower-visiting animals to floral density can alter interactions between plants, influencing a variety of biological processes, including plant population dynamics and the evolution of flowering phenology. Many studies have found effects of floral or plant density on pollinator visitation rates at patch scales, but little is known about responses of flower visitors to floral densities at larger scales. Here, I present data from an observational field study in which I measured the effects of floral density on visitation to the annual composite Holocarpha virgata at both patch (4 m(2)) and site (12.6 ha) spatial scales. The species composition of flower visitors changed with floral density, and did so in different ways at the two scales. At the site scale, average floral density within patches of H. virgata or within patches of all summer-flowering species combined had a significant positive effect on per-flowerhead visitation by the long-horned bee Melissodes lupina and no significant effects on visitation by any other taxa. At the patch scale, per-flowerhead visitation by honeybees significantly increased whereas visitation by M. lupina often decreased with increasing floral density. For both species, responses to patch-scale floral density were strongest when site-scale floral density was high. The scale-dependence of flower visitor responses to floral density and the interactions between site- and patch-scale effects of floral density observed in this study underscore the importance of improving our understanding of pollinators' responses to floral density at population scales. PMID:22752187
Density dependence in group dynamics of a highly social mongoose, Suricata suricatta.
Bateman, Andrew W; Ozgul, Arpat; Coulson, Tim; Clutton-Brock, Tim H
2012-05-01
1. For social species, the link between individual behaviour and population dynamics is mediated by group-level demography. 2. Populations of obligate cooperative breeders are structured into social groups, which may be subject to inverse density dependence (Allee effects) that result from a dependence on conspecific helpers, but evidence for population-wide Allee effects is rare. 3. We use field data from a long-term study of cooperative meerkats (Suricata suricatta; Schreber, 1776) - a species for which local Allee effects are not reflected in population-level dynamics - to empirically model interannual group dynamics. 4. Using phenomenological population models, modified to incorporate environmental conditions and potential Allee effects, we first investigate overall patterns of group dynamics and find support only for conventional density dependence that increases after years of low rainfall. 5. To explain the observed patterns, we examine specific demographic rates and assess their contributions to overall group dynamics. Although per-capita meerkat mortality is subject to a component Allee effect, it contributes relatively little to observed variation in group dynamics, and other (conventionally density dependent) demographic rates - especially emigration - govern group dynamics. 6. Our findings highlight the need to consider demographic processes and density dependence in subpopulations before drawing conclusions about how behaviour affects population processes in socially complex systems. PMID:22117843
Cai, Chen; Miles, Rachael E H; Cotterell, Michael I; Marsh, Aleksandra; Rovelli, Grazia; Rickards, Andrew M J; Zhang, Yun-Hong; Reid, Jonathan P
2016-08-25
Representing the physicochemical properties of aerosol particles of complex composition is of crucial importance for understanding and predicting aerosol thermodynamic, kinetic, and optical properties and processes and for interpreting and comparing analysis methods. Here, we consider the representations of the density and refractive index of aqueous-organic aerosol with a particular focus on the dependence of these properties on relative humidity and water content, including an examination of the properties of solution aerosol droplets existing at supersaturated solute concentrations. Using bulk phase measurements of density and refractive index for typical organic aerosol components, we provide robust approaches for the estimation of these properties for aerosol at any intermediate composition between pure water and pure solute. Approximately 70 compounds are considered, including mono-, di- and tricarboxylic acids, alcohols, diols, nitriles, sulfoxides, amides, ethers, sugars, amino acids, aminium sulfates, and polyols. We conclude that the molar refraction mixing rule should be used to predict the refractive index of the solution using a density treatment that assumes ideal mixing or, preferably, a polynomial dependence on the square root of the mass fraction of solute, depending on the solubility limit of the organic component. Although the uncertainties in the density and refractive index predictions depend on the range of subsaturated compositional data available for each compound, typical errors for estimating the solution density and refractive index are less than ±0.1% and ±0.05%, respectively. Owing to the direct connection between molar refraction and the molecular polarizability, along with the availability of group contribution models for predicting molecular polarizability for organic species, our rigorous testing of the molar refraction mixing rule provides a route to predicting refractive indices for aqueous solutions containing organic molecules
Impact ionization in GaAs: A screened exchange density-functional approach
Picozzi, S.; Asahi, R.; Geller, C. B.; Continenza, A.; Freeman, A. J.
2001-08-13
Results are presented of a fully ab initio calculation of impact ionization rates in GaAs within the density functional theory framework, using a screened-exchange formalism and the highly precise all-electron full-potential linearized augmented plane wave method. The calculated impact ionization rates show a marked orientation dependence in k space, indicating the strong restrictions imposed by the conservation of energy and momentum. This anisotropy diminishes as the impacting electron energy increases. A Keldysh type fit performed on the energy-dependent rate shows a rather soft edge and a threshold energy greater than the direct band gap. The consistency with available Monte Carlo and empirical pseudopotential calculations shows the reliability of our approach and paves the way to ab initio calculations of pair production rates in new and more complex materials.
Density-Dependent Natal Dispersal Patterns in a Leopard Population Recovering from Over-Harvest
Fattebert, Julien; Balme, Guy; Dickerson, Tristan; Slotow, Rob; Hunter, Luke
2015-01-01
Natal dispersal enables population connectivity, gene flow and metapopulation dynamics. In polygynous mammals, dispersal is typically male-biased. Classically, the ‘mate competition’, ‘resource competition’ and ‘resident fitness’ hypotheses predict density-dependent dispersal patterns, while the ‘inbreeding avoidance’ hypothesis posits density-independent dispersal. In a leopard (Panthera pardus) population recovering from over-harvest, we investigated the effect of sex, population density and prey biomass, on age of natal dispersal, distance dispersed, probability of emigration and dispersal success. Over an 11-year period, we tracked 35 subadult leopards using VHF and GPS telemetry. Subadult leopards initiated dispersal at 13.6 ± 0.4 months. Age at commencement of dispersal was positively density-dependent. Although males (11.0 ± 2.5 km) generally dispersed further than females (2.7 ± 0.4 km), some males exhibited opportunistic philopatry when the population was below capacity. All 13 females were philopatric, while 12 of 22 males emigrated. Male dispersal distance and emigration probability followed a quadratic relationship with population density, whereas female dispersal distance was inversely density-dependent. Eight of 12 known-fate females and 5 of 12 known-fate male leopards were successful in settling. Dispersal success did not vary with population density, prey biomass, and for males, neither between dispersal strategies (philopatry vs. emigration). Females formed matrilineal kin clusters, supporting the resident fitness hypothesis. Conversely, mate competition appeared the main driver for male leopard dispersal. We demonstrate that dispersal patterns changed over time, i.e. as the leopard population density increased. We conclude that conservation interventions that facilitated local demographic recovery in the study area also restored dispersal patterns disrupted by unsustainable harvesting, and that this indirectly improved
Schrader, Matthew; Jarrett, Benjamin J M; Kilner, Rebecca M
2015-04-01
Studies of siblings have focused mainly on their competitive interactions and to a lesser extent on their cooperation. However, competition and cooperation are at opposite ends on a continuum of possible interactions and the nature of these interactions may be flexible with ecological factors tipping the balance toward competition in some environments and cooperation in others. Here we show that the presence of parental care and the density of larvae on the breeding carcass change the outcome of sibling interactions in burying beetle broods. With full parental care there was a strong negative relationship between larval density and larval mass, consistent with sibling competition for resources. In the absence of care, initial increases in larval density had beneficial effects on larval mass but further increases in larval density reduced larval mass. This likely reflects a density-dependent shift between cooperation and competition. In a second experiment, we manipulated larval density and removed parental care. We found that the ability of larvae to penetrate the breeding carcass increased with larval density and that feeding within the carcass resulted in heavier larvae than feeding outside the carcass. However, larval density did not influence carcass decay. PMID:25648525
Schrader, Matthew; Jarrett, Benjamin J M; Kilner, Rebecca M
2015-01-01
Studies of siblings have focused mainly on their competitive interactions and to a lesser extent on their cooperation. However, competition and cooperation are at opposite ends on a continuum of possible interactions and the nature of these interactions may be flexible with ecological factors tipping the balance toward competition in some environments and cooperation in others. Here we show that the presence of parental care and the density of larvae on the breeding carcass change the outcome of sibling interactions in burying beetle broods. With full parental care there was a strong negative relationship between larval density and larval mass, consistent with sibling competition for resources. In the absence of care, initial increases in larval density had beneficial effects on larval mass but further increases in larval density reduced larval mass. This likely reflects a density-dependent shift between cooperation and competition. In a second experiment, we manipulated larval density and removed parental care. We found that the ability of larvae to penetrate the breeding carcass increased with larval density and that feeding within the carcass resulted in heavier larvae than feeding outside the carcass. However, larval density did not influence carcass decay. PMID:25648525
Chao, Y S; Yamin, T T; Alberts, A W
1982-07-01
Rabbits fed a wheat starch/casein diet develop a marked hypercholesterolemia accompanied by a decrease in the number of EDTA-sensitive binding sites on plasma membrane fractions of the liver for low density lipoproteins (LDL) and beta-migrating very low density lipoproteins [Chao, Y.-S., Yamin, T.-T. & Alberts, A. W. (1982) J. Biol. Chem., in press]. Inclusion of 1% cholestyramine resin in this diet prevents the increase in plasma cholesterol, increases the removal of LDL from plasma, and increases the number of hepatic plasma membrane LDL-binding sites. To determine the functional role of hepatic LDL-binding sites in the catabolism of LDL, we studied the catabolism of (125)I-labeled LDL ((125)I-LDL) by in situ perfused rabbit livers in a recirculating system. The rate of catabolism was measured from the increment of nonprotein-bound radioiodine in the perfusate. The receptor-dependent catabolism of LDL by the liver was calculated from the difference of hepatic catabolism of (125)I-LDL and catabolism of (125)I-labeled cyclohexanedione-modified LDL, which does not bind to LDL receptors. The data show that about 74% of LDL catabolized by perfused livers from chow-fed rabbits is through the receptor-dependent pathway and 26% is through the receptor-independent pathway. In rabbits fed a cholesterol diet, the hepatic catabolism of (125)I-LDL is reduced, and the receptor-dependent catabolism of (125)I-LDL is abolished. In rabbits fed the wheat starch/casein diet, the receptor-dependent catabolism of (125)I-LDL is reduced by 40% when compared with hepatic catabolism in chow-fed rabbits. Perfused livers from rabbits fed the wheat starch/casein diet supplemented with 1% cholestyramine show a 5,4-fold increase of receptor-dependent catabolism of (125)I-LDL when compared with that of livers from rabbits fed the wheat starch/casein diet alone. Thus, these studies demonstrate that the change in the number of rabbit hepatic membrane LDL receptors induced by dietary manipulation
Collective motion of self-propelled particles with density-dependent switching effect
NASA Astrophysics Data System (ADS)
Chen, Qiu-shi; Ma, Yu-qiang
2016-05-01
We study the effect of density-dependent angular response on large scale collective motion, that particles are more likely to switch their moving direction within lower local density region. We show that the presence of density-dependent angular response leads to three typical phases: polar liquid, micro-phase separation and disordered gas states. In our model, the transition between micro-phase separation and disordered gas is discontinuous. Giant number fluctuation is observed in polar liquid phase with statistically homogeneous order. In the micro-phase separation parameter space, high order and high density bands dominate the dynamics. We also compare our results with Vicsek model and show that the density-dependent directional switching response can stabilize the band state to very low noise condition. This band stripe could recruit almost all the particles in the system, which greatly enhances the coherence of the system. Our results could be helpful for understanding extremely coherent motion in nature and also would have practical implications for designing novel self-organization pattern.
Schönrogge, Karsten; Begg, Tracey; Stone, Graham N.
2013-01-01
Revealing the interactions between alien species and native communities is central to understanding the ecological consequences of range expansion. Much has been learned through study of the communities developing around invading herbivorous insects. Much less, however, is known about the significance of such aliens for native vertebrate predators for which invaders may represent a novel food source. We quantified spatial patterns in native bird predation of invading gall-inducing Andricus wasps associated with introduced Turkey oak (Quercus cerris) at eight sites across the UK. These gallwasps are available at high density before the emergence of caterpillars that are the principle spring food of native insectivorous birds. Native birds showed positive spatial density dependence in gall attack rates at two sites in southern England, foraging most extensively on trees with highest gall densities. In a subsequent study at one of these sites, positive spatial density dependence persisted through four of five sequential week-long periods of data collection. Both patterns imply that invading galls are a significant resource for at least some native bird populations. Density dependence was strongest in southern UK bird populations that have had longest exposure to the invading gallwasps. We hypothesise that this pattern results from the time taken for native bird populations to learn how to exploit this novel resource. PMID:23342048
Koons, David N; Colchero, Fernando; Hersey, Kent; Gimenez, Olivier
2015-06-01
Understanding the relative effects of climate, harvest, and density dependence on population dynamics is critical for guiding sound population management, especially for ungulates in arid and semiarid environments experiencing climate change. To address these issues for bison in southern Utah, USA, we applied a Bayesian state-space model to a 72-yr time series of abundance counts. While accounting for known harvest (as well as live removal) from the population, we found that the bison population in southern Utah exhibited a strong potential to grow from low density (β0 = 0.26; Bayesian credible interval based on 95% of the highest posterior density [BCI] = 0.19-0.33), and weak but statistically significant density dependence (β1 = -0.02, BCI = -0.04 to -0.004). Early spring temperatures also had strong positive effects on population growth (Pfat1 = 0.09, BCI = 0.04-0.14), much more so than precipitation and other temperature-related variables (model weight > three times more than that for other climate variables). Although we hypothesized that harvest is the primary driving force of bison population dynamics in southern Utah, our elasticity analysis indicated that changes in early spring temperature could have a greater relative effect on equilibrium abundance than either harvest or. the strength of density dependence. Our findings highlight the utility of incorporating elasticity analyses into state-space population models, and the need to include climatic processes in wildlife management policies and planning. PMID:26465036
An information theory approach to the density of the earth
NASA Technical Reports Server (NTRS)
Graber, M. A.
1977-01-01
Information theory can develop a technique which takes experimentally determined numbers and produces a uniquely specified best density model satisfying those numbers. A model was generated using five numerical parameters: the mass of the earth, its moment of inertia, three zero-node torsional normal modes (L = 2, 8, 26). In order to determine the stability of the solution, six additional densities were generated, in each of which the period of one of the three normal modes was increased or decreased by one standard deviation. The superposition of the seven models is shown. It indicates that current knowledge of the torsional modes is sufficient to specify the density in the upper mantle but that the lower mantle and core will require smaller standard deviations before they can be accurately specified.
Age- and race-dependence of the fibroglandular breast density analyzed on 3D MRI
Nie, Ke; Su, Min-Ying; Chau, Man-Kwun; Chan, Siwa; Nguyen, Hoanglong; Tseng, Tiffany; Huang, Yuhong; McLaren, Christine E.; Nalcioglu, Orhan; Chen, Jeon-Hor
2010-01-01
Purpose: The purpose of this study was to evaluate the age- and race-dependence of the breast fibroglandular tissue density based on three-dimensional breast MRI. Methods: The normal breasts of 321 consecutive patients including Caucasians, Asians, and Hispanics were studied. The subjects were separated into three age groups: Younger than 45, between 45 and 55, and older than 55. Computer algorithms based on body landmarks were used to segment the breast, and fuzzy c-means algorithm was used to segment the fibroglandular tissue. Linear regression analysis was applied to compare mean differences among different age groups and race∕ethnicity groups. The obtained parameters were not normally distributed, and the transformed data, natural log (ln) for the fibroglandular tissue volume, and the square root for the percent density were used for statistical analysis. Results: On the average, the transformed fibroglandular tissue volume and percent density decreased significantly with age. Racial differences in mean transformed percent density were found among women older than 45, but not among women younger than 45. Mean percent density was higher in Asians compared to Caucasians and Hispanics; the difference remained significant after adjustment for age, but not significant after adjusted for both age and breast volume. There was no significant difference in the density between the Caucasians and the Hispanics. Conclusions: The results analyzed using the MRI-based method show age- and race-dependence, which is consistent with literature using mammography-based methods. PMID:20632587
Demonstrating the Temperature Dependence of Density via Construction of a Galilean Thermometer
ERIC Educational Resources Information Center
Priest, Marie A.; Padgett, Lea W.; Padgett, Clifford W.
2011-01-01
A method for the construction of a Galilean thermometer out of common chemistry glassware is described. Students in a first-semester physical chemistry (thermodynamics) class can construct the Galilean thermometer as an investigation of the thermal expansivity of liquids and the temperature dependence of density. This is an excellent first…
DENSITY-DEPENDENT RESPONSES OF GRAY-TAILED VOLES TO MOWING
Voles (Microtus spp.) commonly inhabit forage crops and may cause excessive damage to these crops. owever, cover removal by mowing or haying may cause vole populations to decline. o determine if gray-tailed voles responded to mowing of alfalfa in a density-dependent manner, the a...
DENSITY-DEPENDENT FLOW IN ONE-DIMENSIONAL VARIABLY-SATURATED MEDIA
A one-dimensional finite element is developed to simulate density-dependent flow of saltwater in variably saturated media. The flow and solute equations were solved in a coupled mode (iterative), in a partially coupled mode (non-iterative), and in a completely decoupled mode. P...
Density-Dependent Demographic Variation Determines Extinction Rate of Experimental Populations
2005-01-01
Understanding population extinctions is a chief goal of ecological theory. While stochastic theories of population growth are commonly used to forecast extinction, models used for prediction have not been adequately tested with experimental data. In a previously published experiment, variation in available food was experimentally manipulated in 281 laboratory populations of Daphnia magna to test hypothesized effects of environmental variation on population persistence. Here, half of those data were used to select and fit a stochastic model of population growth to predict extinctions of populations in the other half. When density-dependent demographic stochasticity was detected and incorporated in simple stochastic models, rates of population extinction were accurately predicted or only slightly biased. However, when density-dependent demographic stochasticity was not accounted for, as is usual when forecasting extinction of threatened and endangered species, predicted extinction rates were severely biased. Thus, an experimental demonstration shows that reliable estimates of extinction risk may be obtained for populations in variable environments if high-quality data are available for model selection and if density-dependent demographic stochasticity is accounted for. These results suggest that further consideration of density-dependent demographic stochasticity is required if predicted extinction rates are to be relied upon for conservation planning. PMID:15934788
Density-dependent state-space model for population-abundance data with unequal time intervals.
Dennis, Brian; Ponciano, José Miguel
2014-08-01
The Gompertz state-space (GSS) model is a stochastic model for analyzing time-series observations of population abundances. The GSS model combines density dependence, environmental process noise, and observation error toward estimating quantities of interest in biological monitoring and population viability analysis. However, existing methods for estimating the model parameters apply only to population data with equal time intervals between observations. In the present paper, we extend the GSS model to data with unequal time intervals, by embedding it within a state-space version of the Ornstein-Uhlenbeck process, a continuous-time model of an equilibrating stochastic system. Maximum likelihood and restricted maximum likelihood calculations for the Ornstein-Uhlenbeck state-space model involve only numerical maximization of an explicit multivariate normal likelihood, and so the extension allows for easy bootstrapping, yielding confidence intervals for model parameters, statistical hypothesis testing of density dependence, and selection among sub-models using information criteria. Ecologists and managers previously drawn to models lacking density dependence or observation error because such models accommodated unequal time intervals (for example, due to missing data) now have an alternative analysis framework incorporating density dependence, process noise, and observation error. PMID:25230459
Density dependent state space model for population abundance data with unequal time intervals
Dennis, Brian; Ponciano, José Miguel
2014-01-01
The Gompertz state-space (GSS) model is a stochastic model for analyzing time series observations of population abundances. The GSS model combines density dependence, environmental process noise, and observation error toward estimating quantities of interest in biological monitoring and population viability analysis. However, existing methods for estimating the model parameters apply only to population data with equal time intervals between observations. In the present paper, we extend the GSS model to data with unequal time intervals, by embedding it within a state-space version of the Ornstein-Uhlenbeck process, a continuous-time model of an equilibrating stochastic system. Maximum likelihood and restricted maximum likelihood calculations for the Ornstein-Uhlenbeck state-space model involve only numerical maximization of an explicit multivariate normal likelihood, and so the extension allows for easy bootstrapping, yielding confidence intervals for model parameters, statistical hypothesis testing of density dependence, and selection among sub-models using information criteria. Ecologists and managers previously drawn to models lacking density dependence or observation error because such models accommodated unequal time intervals (for example, due to missing data) now have an alternative analysis framework incorporating density dependence, process noise and observation error. PMID:25230459
Density dependence of the symmetry energy from neutron skin thickness in finite nuclei
Vinas, X.; Centelles, M.; Roca-Maza, X.; Warda, M.
2012-10-20
The density dependence of the symmetry energy, characterized by the parameter L, is studied using information provided by the neutron skin thickness in finite nuclei. An estimate of L is obtained from experimental data of antiprotonic atoms. We also discuss the ability of parity violating electron scatering to obtain information about the neutron skin thickness in {sup 208}Pb.
NASA Astrophysics Data System (ADS)
Yamilov, A.; Petrenko, S.; Sarma, R.; Cao, H.
2016-03-01
The universal bimodal distribution of transmission eigenvalues in lossless diffusive systems underpins such celebrated phenomena as universal conductance fluctuations, quantum shot noise in condensed matter physics, and enhanced transmission in optics and acoustics. Here, we show that in the presence of absorption, the density of the transmission eigenvalues depends on the confinement geometry of the scattering media. Furthermore, in an asymmetric waveguide, the densities of the reflection and absorption eigenvalues also depend on the side from which the waves are incident. With increasing absorption, the density of absorption eigenvalues transforms from a single-peak to a double-peak function. Our findings open an additional avenue for coherent control of wave transmission, reflection, and absorption in random media.
Representing the thermal state in time-dependent density functional theory
Modine, N. A.; Hatcher, R. M.
2015-05-28
Classical molecular dynamics (MD) provides a powerful and widely used approach to determining thermodynamic properties by integrating the classical equations of motion of a system of atoms. Time-Dependent Density Functional Theory (TDDFT) provides a powerful and increasingly useful approach to integrating the quantum equations of motion for a system of electrons. TDDFT efficiently captures the unitary evolution of a many-electron state by mapping the system into a fictitious non-interacting system. In analogy to MD, one could imagine obtaining the thermodynamic properties of an electronic system from a TDDFT simulation in which the electrons are excited from their ground state bymore » a time-dependent potential and then allowed to evolve freely in time while statistical data are captured from periodic snapshots of the system. For a variety of systems (e.g., many metals), the electrons reach an effective state of internal equilibrium due to electron-electron interactions on a time scale that is short compared to electron-phonon equilibration. During the initial time-evolution of such systems following electronic excitation, electron-phonon interactions should be negligible, and therefore, TDDFT should successfully capture the internal thermalization of the electrons. However, it is unclear how TDDFT represents the resulting thermal state. In particular, the thermal state is usually represented in quantum statistical mechanics as a mixed state, while the occupations of the TDDFT wave functions are fixed by the initial state in TDDFT. Two key questions involve (1) reformulating quantum statistical mechanics so that thermodynamic expectations can be obtained as an unweighted average over a set of many-body pure states and (2) constructing a family of non-interacting (single determinant) TDDFT states that approximate the required many-body states for the canonical ensemble. In Section II, we will address these questions by first demonstrating that thermodynamic
Representing the thermal state in time-dependent density functional theory
Modine, N. A.; Hatcher, R. M.
2015-05-28
Classical molecular dynamics (MD) provides a powerful and widely used approach to determining thermodynamic properties by integrating the classical equations of motion of a system of atoms. Time-Dependent Density Functional Theory (TDDFT) provides a powerful and increasingly useful approach to integrating the quantum equations of motion for a system of electrons. TDDFT efficiently captures the unitary evolution of a many-electron state by mapping the system into a fictitious non-interacting system. In analogy to MD, one could imagine obtaining the thermodynamic properties of an electronic system from a TDDFT simulation in which the electrons are excited from their ground state by a time-dependent potential and then allowed to evolve freely in time while statistical data are captured from periodic snapshots of the system. For a variety of systems (e.g., many metals), the electrons reach an effective state of internal equilibrium due to electron-electron interactions on a time scale that is short compared to electron-phonon equilibration. During the initial time-evolution of such systems following electronic excitation, electron-phonon interactions should be negligible, and therefore, TDDFT should successfully capture the internal thermalization of the electrons. However, it is unclear how TDDFT represents the resulting thermal state. In particular, the thermal state is usually represented in quantum statistical mechanics as a mixed state, while the occupations of the TDDFT wave functions are fixed by the initial state in TDDFT. Two key questions involve (1) reformulating quantum statistical mechanics so that thermodynamic expectations can be obtained as an unweighted average over a set of many-body pure states and (2) constructing a family of non-interacting (single determinant) TDDFT states that approximate the required many-body states for the canonical ensemble. In Section II, we will address these questions by first demonstrating that thermodynamic expectations
Changes in seasonal climate outpace compensatory density-dependence in eastern brook trout
Bassar, Ronald D.; Letcher, Benjamin H.; Nislow, Keith H.; Whiteley, Andrew R.
2016-01-01
Understanding how multiple extrinsic (density-independent) factors and intrinsic (density-dependent) mechanisms influence population dynamics has become increasingly urgent in the face of rapidly changing climates. It is particularly unclear how multiple extrinsic factors with contrasting effects among seasons are related to declines in population numbers and changes in mean body size and whether there is a strong role for density-dependence. The primary goal of this study was to identify the roles of seasonal variation in climate driven environmental direct effects (mean stream flow and temperature) versus density-dependence on population size and mean body size in eastern brook trout (Salvelinus fontinalis). We use data from a 10-year capture-mark-recapture study of eastern brook trout in four streams in Western Massachusetts, USA to parameterize a discrete-time population projection model. The model integrates matrix modeling techniques used to characterize discrete population structures (age, habitat type and season) with integral projection models (IPMs) that characterize demographic rates as continuous functions of organismal traits (in this case body size). Using both stochastic and deterministic analyses we show that decreases in population size are due to changes in stream flow and temperature and that these changes are larger than what can be compensated for through density-dependent responses. We also show that the declines are due mostly to increasing mean stream temperatures decreasing the survival of the youngest age class. In contrast, increases in mean body size over the same period are the result of indirect changes in density with a lesser direct role of climate-driven environmental change.
Density-dependent home-range size revealed by spatially explicit capture–recapture
Efford, M.G.; Dawson, Deanna K.; Jhala, Y.V.; Qureshi, Q.
2016-01-01
The size of animal home ranges often varies inversely with population density among populations of a species. This fact has implications for population monitoring using spatially explicit capture–recapture (SECR) models, in which both the scale of home-range movements σ and population density D usually appear as parameters, and both may vary among populations. It will often be appropriate to model a structural relationship between population-specific values of these parameters, rather than to assume independence. We suggest re-parameterizing the SECR model using kp = σp √Dp, where kp relates to the degree of overlap between home ranges and the subscript p distinguishes populations. We observe that kp is often nearly constant for populations spanning a range of densities. This justifies fitting a model in which the separate kp are replaced by the single parameter k and σp is a density-dependent derived parameter. Continuous density-dependent spatial variation in σ may also be modelled, using a scaled non-Euclidean distance between detectors and the locations of animals. We illustrate these methods with data from automatic photography of tigers (Panthera tigris) across India, in which the variation is among populations, from mist-netting of ovenbirds (Seiurus aurocapilla) in Maryland, USA, in which the variation is within a single population over time, and from live-trapping of brushtail possums (Trichosurus vulpecula) in New Zealand, modelling spatial variation within one population. Possible applications and limitations of the methods are discussed. A model in which kp is constant, while density varies, provides a parsimonious null model for SECR. The parameter k of the null model is a concise summary of the empirical relationship between home-range size and density that is useful in comparative studies. We expect deviations from this model, particularly the dependence of kp on covariates, to be biologically interesting.
The nutrient density approach to healthy eating: challenges and opportunities
Technology Transfer Automated Retrieval System (TEKTRAN)
The term 'nutrient density' for foods/beverages has been used loosely to promote the Dietary Guidelines for Americans. The 2010 Dietary Guidelines for Americans defined 'all vegetables, fruits, whole grains, fat-free or low-fat milk and milk products, seafood, lean meats and poultry, eggs, beans and...