Energy Technology Data Exchange (ETDEWEB)
Aguayo, Aaron, E-mail: aguayo@uady.mx [Facultad de Matematicas, Universidad Autonoma de Yucatan, Apartado Postal 172, Cordemex, 97110 Merida, Yucatan (Mexico); Murrieta, Gabriel, E-mail: murrieta@uady.mx [Facultad de Matematicas, Universidad Autonoma de Yucatan, Apartado Postal 172, Cordemex, 97110 Merida, Yucatan (Mexico)
2011-12-15
The half-metallic state in the Heusler alloys Co{sub 2}MSn (M = Ti, Zr, Hf) was studied by means of first principles calculation, using both, the Local Spin Density Approximation (LSDA) and the Generalized Gradient Approximation (GGA) to the exchange-correlation energy. While the GGA calculation shows that the three alloys are half-metallic ferromagnets, the LSDA results show that they are ferromagnetic but not half-metallic systems. The difference between the exchange-correlation functionals is analyzed through the electronic structure of the alloys. The origin of the gap in the minority spin channel for GGA calculations is discussed. - Highlights: > In Co{sub 2}MSn (M = Ti, Zr, and Hf) LSDA and GGA act differently on the orbitals. > LSDA and GGA results about their half-metallic estate differ. GGA are half-metallic. > LSDA miscalculated the occupied and unoccupied Co d orbitals. > The calculated magnetic moment also shows differences between the two functionals. > The Co-Co hybridization is central to explain the half-metallic state in these alloys.
Electronic and magnetic structure of BaCoO{sub 2} as obtained from LSDA and LSDA+U calculations
Energy Technology Data Exchange (ETDEWEB)
Nazir, S.; Zhu, Z.Y.; Pulikkotil, J.J. [KAUST, PSE Division, 23955-6900 Thuwal (Saudi Arabia); Schwingenschloegl, U., E-mail: udo.schwingenschlogl@kaust.edu.s [KAUST, PSE Division, 23955-6900 Thuwal (Saudi Arabia)
2011-03-21
Density functional theory is used to study the structural, electronic, and magnetic properties of BaCoO{sub 2}. Structural relaxation for different collinear magnetic configurations points to a remarkable magneto-elastic coupling in BaCoO{sub 2}. Although we obtain several stable long range ordered magnetic structures, ferromagnetism is energetically favorable in the case of the LSDA method. In contrast, for the LSDA+U method antiferromagnetic ordering is found to be favorable. - Highlights: Strong magneto-elastic coupling. Local density approximation yields half-metallic ferromagnetic state. Onsite electron-electron interaction induces antiferromagnetism.
Life Sciences Data Archive (LSDA)
National Aeronautics and Space Administration — NASA's Life Sciences Data Archive (LSDA) is an active archive that provides information and data from 1961 (Mercury Project) through current flight and flight analog...
Ab initio LSDA and LSDA+U study of pure and Cd-doped cubic lanthanide sesquioxides
DEFF Research Database (Denmark)
Richard, D.; Muñoz, E.L.; Rentería, M.
2013-01-01
approximation (LSDA) and the Coulomb-corrected LSDA+U. In the case of the pure systems, our calculations show that LSDA+U gives a better representation of the band structure compared to LSDA. The predicted equilibrium structures and the electric field gradient (EFG) tensor at Ln sites were calculated...... and compared with those obtained by means of hyperfine techniques and with theoretical results obtained in In2O3, Sc2O3, and Lu2O3 reported in the literature. The origin of the EFG at Ln sites and the role played by the 4f electrons on this quantity are discussed. In the case of the Cd-doped systems, the APW......+lo method (also within LSDA and LSDA+U) was applied to treat the electronic structure of the doped system. The role of the Ln 4felectrons on the EFG at Cd impurity sites, and other variables like structural distortions induced by the Cd impurity, were investigated in detail and are discussed and compared...
Electronic and magnetic structure of BaCoO2 as obtained from LSDA and LSDA+U calculations
Nazir, Safdar
2011-03-01
Density functional theory is used to study the structural, electronic, and magnetic properties of BaCoO2. Structural relaxation for different collinear magnetic configurations points to a remarkable magneto-elastic coupling in BaCoO2. Although we obtain several stable long range ordered magnetic structures, ferromagnetism is energetically favorable in the case of the LSDA method. In contrast, for the LSDA+U method antiferromagnetic ordering is found to be favorable. © 2011 Elsevier B.V. All rights reserved.
Structural properties of hypothetical CeBa2Cu3O7 compound from LSDA+DMFT calculations
Directory of Open Access Journals (Sweden)
Łuszczek Maciej
2016-09-01
Full Text Available The hypothetical stoichiometric CeBa2Cu3O7 (Ce123 compound, which has not been synthesized as a single phase yet, was studied by the density functional theory (DFT. We utilized a method which merges the local spin density approximation (LSDA with the dynamical mean-field theory (DMFT to account for the electronic correlations. The LSDA+DMFT calculations were performed in the high-temperature range. The particular emphasis was put on the pressure-induced changes in the electronic band structure related to strongly correlated 4f states. The computational results indicate the occurrence of a large negative volumetric thermal expansion coefficient near T = 500 K and a trace of a low-volume isostructural metastable state at high temperatures.
Local density approximations from finite systems
Entwistle, Mike; Wetherell, Jack; Longstaff, Bradley; Ramsden, James; Godby, Rex
2016-01-01
The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We introduce an alternative set of LDAs constructed from slab-like systems of one, two and three electrons that resemble the HEG within a finite region, and illustrate the concept in one dimension. Comparing with the exact densities and Kohn-Sham potentials for various test systems, we find that the LDAs give a good account of the self-interaction correction, but are less reliable when correlation is stronger or currents flow.
Development of New Density Functional Approximations
Su, Neil Qiang; Xu, Xin
2017-05-01
Kohn-Sham density functional theory has become the leading electronic structure method for atoms, molecules, and extended systems. It is in principle exact, but any practical application must rely on density functional approximations (DFAs) for the exchange-correlation energy. Here we emphasize four aspects of the subject: (a) philosophies and strategies for developing DFAs; (b) classification of DFAs; (c) major sources of error in existing DFAs; and (d) some recent developments and future directions.
Kraisler, Eli; Kelson, Itzhak
2010-01-01
The total energies and the spin states for atoms and their first ions with Z = 1-86 are calculated within the the local spin-density approximation (LSDA) and the generalized-gradient approximation (GGA) to the exchange-correlation (xc) energy in density-functional theory. Atoms and ions for which the ground-state density is not pure-state v-representable, are treated as ensemble v- representable with fractional occupations of the Kohn-Sham system. A newly developed algorithm which searches over ensemble v-representable densities [E. Kraisler et al., Phys. Rev. A 80, 032115 (2009)] is employed in calculations. It is found that for many atoms the ionization energies obtained with the GGA are only modestly improved with respect to experimental data, as compared to the LSDA. However, even in those groups of atoms where the improvement is systematic, there remains a non-negligible difference with respect to the experiment. The ab-initio electronic configuration in the Kohn-Sham reference system does not always equ...
Exponential Polynomial Approximation with Unrestricted Upper Density
Institute of Scientific and Technical Information of China (English)
Xiang Dong YANG
2011-01-01
We take a new approach to obtaining necessary and sufficient conditions for the incompleteness of exponential polynomials in Lp/α, where Lp/α is the weighted Banach space of complex continuous functions f defined on the real axis (R)satisfying (∫+∞/-∞|f(t)|pe-α(t)dt)1/p, 1 < p < ∞, and α(t) is a nonnegative continuous function defined on the real axis (R). In this paper, the upper density of the sequence which forms the exponential polynomials is not required to be finite. In the study of weighted polynomial approximation, consideration of the case is new.
Musa Saad H.-E., M.
2017-02-01
Three compounds of lead-based complex perovskites Pb2MReO6 (M = Cr, Mn and Fe) have been investigated in detail based on density functional theory (DFT) using local spin density approximation (LSDA) and (LSDA + U) methods. By introducing a series of 3d-ions in M-site, the number of valence electrons that occupied the 3d-orbitals can be increased from Cr3+(3d3) to Mn2+(3d5) and Fe3+(3d5), and this beside the effect of energy U are the main factors that influenced the physical properties of Pb2MReO6. Magnetic and electronic calculations showed that all Pb2MReO6 compounds have ferrimagnetic half-metallic (FI-HM) properties. FI-HM are attributed to the M (3d)-Re (5d) hybridization through the strong 180° super-exchange (SE) interaction via the long-range pathway M (3d)↑-O (2p)-Re (5d)↓, in conformity with both Pauli Exclusion principles and Goodenough-Kanamori rules. This result is interpreted within a scenario where the Re (5d) states play a crucial role in the FI-HM ground state.
Institute of Scientific and Technical Information of China (English)
Zhou Shi-Qi
2007-01-01
A universal theoretical approach is proposed which enables all hard sphere density functional approximations(DFAs) applicable to van der Waals fluids. The resultant DFA obtained by combining the universal theoretical approach with any hard sphere DFAs only needs as input a second-order direct correlation function (DCF) of a coexistence bulk fluid, and is applicable in both supercritical and subcritical temperature regions. The associated effective hard sphere density can be specified by a hard wall sum rule. It is indicated that the value of the effective hard sphere density so determined can be universal, i.e. can be applied to any external potentials different from the single hard wall. As an illustrating example, the universal theoretical approach is combined with a hard sphere bridge DFA to predict the density profile of a hard core attractive Yukawa model fluid influenced by diverse external fields; agreement between the present formalism's predictions and the corresponding simulation data is good or at least comparable to several previous DFT approaches. The primary advantage of the present theoretical approach combined with other hard sphere DFAs is discussed.
Conditional Density Approximations with Mixtures of Polynomials
DEFF Research Database (Denmark)
Varando, Gherardo; López-Cruz, Pedro L.; Nielsen, Thomas Dyhre
2015-01-01
Mixtures of polynomials (MoPs) are a non-parametric density estimation technique especially designed for hybrid Bayesian networks with continuous and discrete variables. Algorithms to learn one- and multi-dimensional (marginal) MoPs from data have recently been proposed. In this paper we introduce...... is found. We illustrate and study the methods using data sampled from known parametric distributions, and we demonstrate their applicability by learning models based on real neuroscience data. Finally, we compare the performance of the proposed methods with an approach for learning mixtures of truncated...
On exact and approximate exchange-energy densities
DEFF Research Database (Denmark)
Springborg, Michael; Dahl, Jens Peder
1999-01-01
Based on correspondence rules between quantum-mechanical operators and classical functions in phase space we construct exchange-energy densities in position space. Whereas these are not unique but depend on the chosen correspondence rule, the exchange potential is unique. We calculate this exchange......-energy density for 15 closed-shell atoms, and compare it with kinetic- and Coulomb-energy densities. It is found that it has a dominating local-density character, but electron-shell effects are recognizable. The approximate exchange-energy functionals that have been proposed so far are found to account only...
Mechanical and thermal properties of NpO2 using LSDA+U approach
Directory of Open Access Journals (Sweden)
Lei Jin
2014-08-01
Full Text Available The elastic constants, bulk modulus, shear modulus, Young׳s modulus, Debye temperature, isobaric heat capacity and minimum thermal conductivity are estimated for NpO2 using plane-wave pseudopotential method within the local spin density approximation plus Hubbard U (LSDA+U theory. The computed lattice constants are in good agreement with the available experimental results and then three independent elastic constants were computed by means of the stress–strain method. From the knowledge of the elastic constants, the values of Young׳s modulus, Poisson, Debye temperature and minimum thermal conductivity are obtained and they are 218 GPa, 0.288, 453.5 K and 0.99 Wm−1 K−1, respectively. The obtained mechanical and thermal properties of NpO2 are in agreement with the previous experimental and theoretical data. Our investigations which are unobtainable from previous report can provide valuable reference in the future.
Electronic Flux Density beyond the Born-Oppenheimer Approximation.
Schild, Axel; Agostini, Federica; Gross, E K U
2016-05-19
In the Born-Oppenheimer approximation, the electronic wave function is typically real-valued and hence the electronic flux density (current density) seems to vanish. This is unfortunate for chemistry, because it precludes the possibility to monitor the electronic motion associated with the nuclear motion during chemical rearrangements from a Born-Oppenheimer simulation of the process. We study an electronic flux density obtained from a correction to the electronic wave function. This correction is derived via nuclear velocity perturbation theory applied in the framework of the exact factorization of electrons and nuclei. To compute the correction, only the ground state potential energy surface and the electronic wave function are needed. For a model system, we demonstrate that this electronic flux density approximates the true one very well, for coherent tunneling dynamics as well as for over-the-barrier scattering, and already for mass ratios between electrons and nuclei that are much larger than the true mass ratios.
Approximation of conditional densities by smooth mixtures of regressions
Norets, Andriy
2010-01-01
This paper shows that large nonparametric classes of conditional multivariate densities can be approximated in the Kullback--Leibler distance by different specifications of finite mixtures of normal regressions in which normal means and variances and mixing probabilities can depend on variables in the conditioning set (covariates). These models are a special case of models known as "mixtures of experts" in statistics and computer science literature. Flexible specifications include models in which only mixing probabilities, modeled by multinomial logit, depend on the covariates and, in the univariate case, models in which only means of the mixed normals depend flexibly on the covariates. Modeling the variance of the mixed normals by flexible functions of the covariates can weaken restrictions on the class of the approximable densities. Obtained results can be generalized to mixtures of general location scale densities. Rates of convergence and easy to interpret bounds are also obtained for different model spec...
Approximate particle number projection for finite range density dependent forces
Valor, A; Robledo, L M
1996-01-01
The Lipkin-Nogami method is generalized to deal with finite range density dependent forces. New expressions are derived and realistic calculations with the Gogny force are performed for the nuclei ^{164}Er and ^{168}Er. The sharp phase transition predicted by the mean field approximation is washed out by the Lipkin-Nogami approach; a much better agreement with the experimental data is reached with the new approach than with the Hartree-Fock_Bogoliubov one, specially at high spins.
Mapping of an Approximate Neutral Density Surface with Ungridded Data
Institute of Scientific and Technical Information of China (English)
无
2008-01-01
A neutral density surface is a logical study frame for water-mass mixing since water parcels spread along such a surface without doing work against buoyancy restoring force. Mesoscale eddies are believed to stir and subsequently mix predominantly along such surfaces. Because of the nonlinear nature of the equation of state of seawater, the process of accurately mapping a neutral density surface necessarily involves lateral computation from one conductivity, temperature and depth (CTD) cast to the next in a logical sequence. By contrast, the depth of a potential density surface on any CTD cast is found solely from the data on this cast. The lateral calculation procedure causes a significant inconvenience. In a previous paper by present author published in this journal (You,2006), the mapping of neutral density surfaces with regularly gridded data such as Levitus data has been introduced. In this note, I present a new method to find the depth of a neutral density surface from a cast without having to specify an integration path in space.An appropriate reference point is required that is on the neutral density surface and thereafter the neutral density surface can be determined by using the CTD casts in any order. This method is only approximate and the likely errors can be estimated by plotting a scatter diagram of all the pressures and potential temperatures on the neutral density surfaces. The method assumes that the variations of potential temperature and pressure (with respect to the values at the reference point) on the neutral density surface are proportional.It is important to select the most appropriate reference point in order to approximately satisfy this assumption, and in practice this is found by inspecting the θ-p plot of data on the surface. This may require that the algorithm be used twice. When the straight lines on the θ-p plot, drawn from the reference point to other points on the neutral density surface, enclose an area that is external to the
Machine-learned approximations to Density Functional Theory Hamiltonians
Hegde, Ganesh; Bowen, R. Chris
2017-01-01
Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus ab initio DFT, creating such approximations involves significant manual intervention and is highly inefficient for high-throughput electronic structure screening calculations. In this letter, we propose the use of machine-learning for prediction of DFT Hamiltonians. Using suitable representations of atomic neighborhoods and Kernel Ridge Regression, we show that an accurate and transferable prediction of DFT Hamiltonians for a variety of material environments can be achieved. Electronic structure properties such as ballistic transmission and band structure computed using predicted Hamiltonians compare accurately with their DFT counterparts. The method is independent of the specifics of the DFT basis or material system used and can easily be automated and scaled for predicting Hamiltonians of any material system of interest. PMID:28198471
Machine-learned approximations to Density Functional Theory Hamiltonians
Hegde, Ganesh; Bowen, R. Chris
2017-02-01
Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus ab initio DFT, creating such approximations involves significant manual intervention and is highly inefficient for high-throughput electronic structure screening calculations. In this letter, we propose the use of machine-learning for prediction of DFT Hamiltonians. Using suitable representations of atomic neighborhoods and Kernel Ridge Regression, we show that an accurate and transferable prediction of DFT Hamiltonians for a variety of material environments can be achieved. Electronic structure properties such as ballistic transmission and band structure computed using predicted Hamiltonians compare accurately with their DFT counterparts. The method is independent of the specifics of the DFT basis or material system used and can easily be automated and scaled for predicting Hamiltonians of any material system of interest.
A Concept of Approximated Densities for Efficient Nonlinear Estimation
Directory of Open Access Journals (Sweden)
Virginie F. Ruiz
2002-10-01
Full Text Available This paper presents the theoretical development of a nonlinear adaptive filter based on a concept of filtering by approximated densities (FAD. The most common procedures for nonlinear estimation apply the extended Kalman filter. As opposed to conventional techniques, the proposed recursive algorithm does not require any linearisation. The prediction uses a maximum entropy principle subject to constraints. Thus, the densities created are of an exponential type and depend on a finite number of parameters. The filtering yields recursive equations involving these parameters. The update applies the Bayes theorem. Through simulation on a generic exponential model, the proposed nonlinear filter is implemented and the results prove to be superior to that of the extended Kalman filter and a class of nonlinear filters based on partitioning algorithms.
Mean Spherical Approximation-Based Partitioned Density Functional Theory
Institute of Scientific and Technical Information of China (English)
ZHOU Shi-Qi
2003-01-01
Previous literature claims that the density functional theory for non-uniform non-hard sphere interaction potential fluid can be improved on by treating the tail part by the third order functional perturbation expansion approximation (FPEA) with the symmetrical and intuitive consideration-based simple function C0(3)(r1, r2, r3) =ζ∫ dr4a(r4 - r1)a(r4 - r2)a(r4 - r3) as the uniform third order direct correlation function (DCF) for the tail part,here kernel function a(r) = (6/πσ3)Heaviside(σ/2 - r). The present contribution concludes that for the mean spherical approximation-based second order DCF, the terms higher than second order in the FPEA of the tail part of the non-uniform first order DCF are exactly zero. The reason for the partial success of the previous a kernel function-based third order FPEA for the tail part is due to the adjustable parameter ζ and the short range of the a kernel function.Improvement over the previous theories is proposed and tested.
Mean Spherical Approximation-Based Partitioned Density Functional Theory
Institute of Scientific and Technical Information of China (English)
ZHOUShi-Qi
2003-01-01
Previous literature claims that the density functional theory for non-uniform non-hard sphere interaction potential fluid can be improved on by treating the tail part by the third order functional perturbation expansion approximation (FPEA) with the symmetrical and intuitive consideration-based simple function C0(3)(r1, r2, r3) =(∫dr4a(r4-r1)a(r4-r2)a(r4-r3) as the uniform third order direct correlation function (DCF) for the tail part,here kernel function a(r) = (6/πσ3)Heaviside(σ/2 - r). The present contribution concludes that for the mean spherical approximation-based second order DCF, the terms higher than second order in the FPEA of the tail part of the non-uniform first order DCF are exactly zero. The reason for the partial success of the previous a kernel function-based third order FPEA for the tail part is due to the adjustable parameter ξ and the short range of the a kernel function.Improvement over the previous theories is proposed and tested.
Benchmarking mean-field approximations to level densities
Alhassid, Y; Gilbreth, C N; Nakada, H
2015-01-01
We assess the accuracy of finite-temperature mean-field theory using as a standard the Hamiltonian and model space of the shell model Monte Carlo calculations. Two examples are considered: the nucleus $^{162}$Dy, representing a heavy deformed nucleus, and $^{148}$Sm, representing a nearby heavy spherical nucleus with strong pairing correlations. The errors inherent in the finite-temperature Hartree-Fock and Hartree-Fock-Bogoliubov approximations are analyzed by comparing the entropies of the grand canonical and canonical ensembles, as well as the level density at the neutron resonance threshold, with shell model Monte Carlo (SMMC) calculations, which are accurate up to well-controlled statistical errors. The main weak points in the mean-field treatments are seen to be: (i) the extraction of number-projected densities from the grand canonical ensembles, and (ii) the symmetry breaking by deformation or by the pairing condensate. In the absence of a pairing condensate, we confirm that the usual saddle-point appr...
Efficient Density Functional Approximation for Electronic Properties of Conjugated Systems
Caldas, Marília J.; Pinheiro, José Maximiano, Jr.; Blum, Volker; Rinke, Patrick
2014-03-01
There is on-going discussion about reliable prediction of electronic properties of conjugated oligomers and polymers, such as ionization potential IP and energy gap. Several exchange-correlation (XC) functionals are being used by the density functional theory community, with different success for different properties. In this work we follow a recent proposal: a fraction α of exact exchange is added to the semi-local PBE XC aiming consistency, for a given property, with the results obtained by many-body perturbation theory within the G0W0 approximation. We focus the IP, taken as the negative of the highest occupied molecular orbital energy. We choose α from a study of the prototype family trans-acetylene, and apply this same α to a set of oligomers for which there is experimental data available (acenes, phenylenes and others). Our results indicate we can have excellent estimates, within 0,2eV mean ave. dev. from the experimental values, better than through complete EN - 1 -EN calculations from the starting PBE functional. We also obtain good estimates for the electrical gap and orbital energies close to the band edge. Work supported by FAPESP, CNPq, and CAPES, Brazil, and DAAD, Germany.
Energy Technology Data Exchange (ETDEWEB)
Mattsson, Ann Elisabet; Modine, Normand Arthur; Desjarlais, Michael Paul; Muller, Richard Partain; Sears, Mark P.; Wright, Alan Francis
2006-11-01
A finite temperature version of 'exact-exchange' density functional theory (EXX) has been implemented in Sandia's Socorro code. The method uses the optimized effective potential (OEP) formalism and an efficient gradient-based iterative minimization of the energy. The derivation of the gradient is based on the density matrix, simplifying the extension to finite temperatures. A stand-alone all-electron exact-exchange capability has been developed for testing exact exchange and compatible correlation functionals on small systems. Calculations of eigenvalues for the helium atom, beryllium atom, and the hydrogen molecule are reported, showing excellent agreement with highly converged quantumMonte Carlo calculations. Several approaches to the generation of pseudopotentials for use in EXX calculations have been examined and are discussed. The difficult problem of finding a correlation functional compatible with EXX has been studied and some initial findings are reported.
Density functional study of ferromagnetism in alkali metal thin films
Indian Academy of Sciences (India)
Prasenjit Sen
2010-04-01
Electronic and magnetic structures of (1 0 0) films of K and Cs, having thicknesses of one to seven layers, are calculated within the plane-wave projector augmented wave (PAW) formalism of the density functional theory (DFT), using both local spin density approximation (LSDA) and the PW91 generalized gradient approximation (GGA). Only a six-layer Cs film is found to have a ferromagnetic (FM) state which is degenerate with a paramagnetic (PM) state within the accuracy of these calculations. These results are compared with those obtained from calculations on a finite-thickness uniform jellium model (UJM), and it is argued that within LSDA or GGA, alkali metal thin films cannot be claimed to have an FM ground state. Relevance of these results to the experiments on transition metal-doped alkali metal thin films and bulk hosts are also discussed.
Energy Technology Data Exchange (ETDEWEB)
Diez, Reinaldo Pis [CEQUINOR, Centro de Quimica Inorganica (CONICET, UNLP), Departamento de Quimica, Facultad de Ciencias Exactas, UNLP CC 962, B1900AVV La Plata (Argentina); Karasiev, Valentin V [Centro de Qimica, Instituto Venezolano de Investigaciones Cientificas, IVIC, Apartado 21827, Caracas 1020-A (Venezuela)
2003-07-14
A relationship between the auxiliary density, {rho}(r), defined within the framework of the weighted density approximation and the kinetic energy modulating factor, A{sub N}([{rho}(r)]; r), which appears in the local-scaling transformation version of density functional theory is presented. This relationship imposes the condition of positiveness on the kinetic energy modulating factor and this, in turn, leads to an important mathematical condition on any approximate kinetic energy density functional. It is shown that two well-known approximate kinetic energy density functionals do not satisfy the above relationship at distances very close to the nucleus. By forcing a given approximate kinetic energy density functional to obey the above condition, both the kinetic and exchange energies can be obtained within a framework similar to that of the weighted density approximation. Results on some closed-shell atomic systems provide support for those ideas.
DEFF Research Database (Denmark)
Olsen, Thomas; Thygesen, Kristian S.
2012-01-01
while chemical bond strengths and absolute correlation energies are systematically underestimated. In this work we extend the RPA by including a parameter-free renormalized version of the adiabatic local-density (ALDA) exchange-correlation kernel. The renormalization consists of a (local) truncation...... of the ALDA kernel for wave vectors q > 2kF, which is found to yield excellent results for the homogeneous electron gas. In addition, the kernel significantly improves both the absolute correlation energies and atomization energies of small molecules over RPA and ALDA. The renormalization can...
Constrained Parmeterization of Reduced Density Approximation of Kinetic Energy Functionals
Chakraborty, Debajit; Trickey, Samuel; Karasiev, Valentin
2014-03-01
Evaluation of forces in ab initio MD is greatly accelerated by orbital-free DFT, especially at finite temperature. The recent achievement of a fully non-empirical constraint-based generalized gradient (GGA) functional for the Kohn-Sham KE Ts [ n ] brings to light the inherent limitations of GGAs. This motivates inclusion of higher-order derivatives in the form of reduced derivative approximation (RDA) functionals. That, in turn, requires new functional forms and design criteria. RDA functionals are constrained further to produce a positive-definite, non-singular Pauli potential. We focus on designing a non-empirical constraint-based meta-GGA functional with certain combinations of higher-order derivatives which avoid nuclear-site singularities to a specified order of gradient expansion. Here we report progress on this agenda. Work supported by U.S. Dept. of Energy, grant DE-SC0002139.
Superfluid LDA (SLDA): Local Density Approximation for Systems with Superfluid Correlations
Bulgac, A; Bulgac, Aurel; Yu, Yongle
2004-01-01
We present a concise account of our development of the first genuine Local Density Approximation (LDA) to the Energy Density Functional (EDF) for fermionic systems with superfluid correlations, with a particular emphasis to nuclear systems.
Kraisler, Eli
2015-01-01
Many approximations within density-functional theory spuriously predict that a many-electron system can dissociate into fractionally charged fragments. Here, we revisit the case of dissociated diatomic molecules, known to exhibit this problem when studied within standard approaches, including the local spin-density approximation (LSDA). By employing our recently proposed [E. Kraisler and L. Kronik, Phys. Rev. Lett. 110, 126403 (2013)] ensemble-generalization we find that asymptotic fractional dissociation is eliminated in all systems examined, even if the underlying exchange-correlation (xc) is still the LSDA. Furthermore, as a result of the ensemble generalization procedure, the Kohn-Sham potential develops a spatial step between the dissociated atoms, reflecting the emergence of the derivative discontinuity in the xc energy functional. This step, predicted in the past for the exact Kohn-Sham potential and observed in some of its more advanced approximate forms, is a desired feature that prevents any fractio...
Sun, Jianwei; Perdew, John P.; Yang, Zenghui; Peng, Haowei
2016-05-01
The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.
Zheng, Zhong; Hämäläinen, Jyri; Tirkkonen, Olav
2012-01-01
We derive a closed-form expression for the orthogonal polynomials associated with the general lognormal density. The result can be utilized to construct easily computable approximations for probability density function of a product of random variables. As an example, we have calculated the approximative distribution for the product of correlated Nakagami-m variables. Simulations indicate that accuracy of the proposed approximation is good.
First-principles calculation of stress tensor in the LSDA+U formalism
Park, Se Young; Choi, Hyoung Joon
2016-12-01
We derive the stress-tensor formula within the LSDA+U scheme by differentiating analytically the LSDA+U total-energy function with respect to the strain tensor. The rotationally invariant form of the LSDA+U functional is employed and the double-counting correction is considered in the fully localized limit and around mean field. The electronic wave functions are expanded with either pseudoatomic orbitals (PAOs) or plane waves. In the PAO-basis case, the orthogonality stress term is included. Our LSDA+U stress-tensor formula is numerically tested with antiferromagnetic NiO and reproduces successfully the stress values obtained from numerical derivatives of the total-energy values. As an application, we study elastic constants, bulk moduli, and sound velocities of NiO and MnO, obtaining results in good agreement with experimental data.
Yang, Weitao; Mori-Sánchez, Paula; Cohen, Aron J
2013-09-14
The exact conditions for density functionals and density matrix functionals in terms of fractional charges and fractional spins are known, and their violation in commonly used functionals has been shown to be the root of many major failures in practical applications. However, approximate functionals are designed for physical systems with integer charges and spins, not in terms of the fractional variables. Here we develop a general framework for extending approximate density functionals and many-electron theory to fractional-charge and fractional-spin systems. Our development allows for the fractional extension of any approximate theory that is a functional of G(0), the one-electron Green's function of the non-interacting reference system. The extension to fractional charge and fractional spin systems is based on the ensemble average of the basic variable, G(0). We demonstrate the fractional extension for the following theories: (1) any explicit functional of the one-electron density, such as the local density approximation and generalized gradient approximations; (2) any explicit functional of the one-electron density matrix of the non-interacting reference system, such as the exact exchange functional (or Hartree-Fock theory) and hybrid functionals; (3) many-body perturbation theory; and (4) random-phase approximations. A general rule for such an extension has also been derived through scaling the orbitals and should be useful for functionals where the link to the Green's function is not obvious. The development thus enables the examination of approximate theories against known exact conditions on the fractional variables and the analysis of their failures in chemical and physical applications in terms of violations of exact conditions of the energy functionals. The present work should facilitate the calculation of chemical potentials and fundamental bandgaps with approximate functionals and many-electron theories through the energy derivatives with respect to the
Directory of Open Access Journals (Sweden)
Yan-Xia Lin
2015-12-01
Full Text Available Lin (2014 developed a framework of the method of the sample-moment-based density approximant, for estimating the probability density function of microdata based on noise multiplied data. Theoretically, it provides a promising method for data users in generating the synthetic data of the original data without accessing the original data; however, technical issues can cause problems implementing the method. In this paper, we describe a software package called MaskDensity14, written in the R language, that uses a computational approach to solve the technical issues and makes the method of the sample-moment-based density approximant feasible. MaskDensity14 has applications in many areas, such as sharing clinical trial data and survey data without releasing the original data.
Directory of Open Access Journals (Sweden)
Slavica Jonić
2016-01-01
Full Text Available Three-dimensional Gaussian functions have been shown useful in representing electron microscopy (EM density maps for studying macromolecular structure and dynamics. Methods that require setting a desired number of Gaussian functions or a maximum number of iterations may result in suboptimal representations of the structure. An alternative is to set a desired error of approximation of the given EM map and then optimize the number of Gaussian functions to achieve this approximation error. In this article, we review different applications of such an approach that uses spherical Gaussian functions of fixed standard deviation, referred to as pseudoatoms. Some of these applications use EM-map normal mode analysis (NMA with elastic network model (ENM (applications such as predicting conformational changes of macromolecular complexes or exploring actual conformational changes by normal-mode-based analysis of experimental data while some other do not use NMA (denoising of EM density maps. In applications based on NMA and ENM, the advantage of using pseudoatoms in EM-map coarse-grain models is that the ENM springs are easily assigned among neighboring grains thanks to their spherical shape and uniformed size. EM-map denoising based on the map coarse-graining was so far only shown using pseudoatoms as grains.
Specification of Density Functional Approximation by Radial Distribution Function of Bulk Fluid
Institute of Scientific and Technical Information of China (English)
ZHOUShi－Qi
2002-01-01
A systematic methodology is proposed to deal with the weighted density approximation version of classical density functional theory by employing the knowledge of radial distribution function of bulk fluid.The present methodology results from the concept of universality of the free energy density functional combined with the test particle method.It is shown that the new method is very accurate for the predictions of density distribution of a hard sphere fluid at different confining geometries.The physical foundation of the present methodology is also applied to the quantum density functional theory.
U(1 )×SU (2 ) gauge invariance made simple for density functional approximations
Pittalis, S.; Vignale, G.; Eich, F. G.
2017-07-01
A semirelativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework to develop a unified first-principles computational approach for noncollinear magnetism, spintronics, orbitronics, and topological states. The basic variables of this theory include the paramagnetic current and the spin-current density, besides the particle and the spin density, and the corresponding exchange-correlation (xc) energy functional is invariant under local U (1 )×SU (2 ) gauge transformations. The xc-energy functional must be approximated to enable practical applications, but, contrary to the case of the standard density functional theory, finding simple approximations suited to deal with realistic atomistic inhomogeneities has been a long-standing challenge. Here we propose a way out of this impasse by showing that approximate gauge-invariant functionals can be easily generated from existing approximate functionals of ordinary density-functional theory by applying a simple minimal substitution on the kinetic energy density, which controls the short-range behavior of the exchange hole. Our proposal opens the way to the construction of approximate, yet nonempirical functionals, which do not assume weak inhomogeneity and therefore may have a wide range of applicability in atomic, molecular, and condensed matter physics.
Institute of Scientific and Technical Information of China (English)
Sun Bo; Zhang Ping
2008-01-01
The electronic structures and properties of PuO2 and Pu2O3 have been studied according to the first principles by using the all-electron projector-augmented-wave (PAW) method. The local density approximation (LDA)+U and the generalized gradient approximation (GGA)+U formalisms have been used to account for the strong on-site Coulomb repulsion among the localized Pu 5f electrons. We discuss how the properties of PuO2 and Pu2O3 are affected by choosing the values of U and exchange-correlation potential. Also, the oxidation reaction of Pu2O3, leading to the formation of PuO2, and its dependence on U and exchange-correlation potential have been studied. Our results show that by choosing an appropriate U it is possible to consistently describe structural, electronic, and thermodynamic properties of PuO2 and Pu2O3, which enable the modelling of the redox process involving Pu-based materials.
Adiabatic approximation of time-dependent density matrix functional response theory.
Pernal, Katarzyna; Giesbertz, Klaas; Gritsenko, Oleg; Baerends, Evert Jan
2007-12-07
Time-dependent density matrix functional theory can be formulated in terms of coupled-perturbed response equations, in which a coupling matrix K(omega) features, analogous to the well-known time-dependent density functional theory (TDDFT) case. An adiabatic approximation is needed to solve these equations, but the adiabatic approximation is much more critical since there is not a good "zero order" as in TDDFT, in which the virtual-occupied Kohn-Sham orbital energy differences serve this purpose. We discuss a simple approximation proposed earlier which uses only results from static calculations, called the static approximation (SA), and show that it is deficient, since it leads to zero response of the natural orbital occupation numbers. This leads to wrong behavior in the omega-->0 limit. An improved adiabatic approximation (AA) is formulated. The two-electron system affords a derivation of exact coupled-perturbed equations for the density matrix response, permitting analytical comparison of the adiabatic approximation with the exact equations. For the two-electron system also, the exact density matrix functional (2-matrix in terms of 1-matrix) is known, enabling testing of the static and adiabatic approximations unobscured by approximations in the functional. The two-electron HeH(+) molecule shows that at the equilibrium distance, SA consistently underestimates the frequency-dependent polarizability alpha(omega), the adiabatic TDDFT overestimates alpha(omega), while AA improves upon SA and, indeed, AA produces the correct alpha(0). For stretched HeH(+), adiabatic density matrix functional theory corrects the too low first excitation energy and overpolarization of adiabatic TDDFT methods and exhibits excellent agreement with high-quality CCSD ("exact") results over a large omega range.
Specification of Density Functional Approximation by Radial Distribution Function of Bulk Fluid
Institute of Scientific and Technical Information of China (English)
ZHOU Shi-Qi
2002-01-01
A systematic methodology is proposed to deal with the weighted density approximation version of clas-sical density functional theory by employing the knowledge of radial distribution function of bulk fluid. The presentmethodology results from the concept of universality of the free energy density functional combined with the test particlemethod. It is shown that the new method is very accurate for the predictions of density distribution ofa hard sphere fluidat different confining geometries. The physical foundation of the present methodology is also applied to the quantumdensity functional theory.
Toulouse, Julien; Angyan, Janos G; Savin, Andreas
2010-01-01
Using Green-function many-body theory, we present the details of a formally exact adiabatic-connection fluctuation-dissipation density-functional theory based on range separation, which was sketched in Toulouse, Gerber, Jansen, Savin and Angyan, Phys. Rev. Lett. 102, 096404 (2009). Range-separated density-functional theory approaches combining short-range density functional approximations with long-range random phase approximations (RPA) are then obtained as well-identified approximations on the long-range Green-function self-energy. Range-separated RPA-type schemes with or without long-range Hartree-Fock exchange response kernel are assessed on rare-gas and alkaline-earth dimers, and compared to range-separated second-order perturbation theory and range-separated coupled-cluster theory.
Second Approximation Model for Optical Head in Super High Density Storage Technology
Institute of Scientific and Technical Information of China (English)
无
2000-01-01
The paper presents second approximation model for optical head in super high-density storage technology firstly and it is an important part for three grades approximate model of ultra-small-size quantum well corn-shaped laser and simulative calculations. It supplies the important and useful results for the NFOD optical head design with ultra thin active layer and ultra small spot laser.
Directory of Open Access Journals (Sweden)
D. K. Narvilkar
1979-07-01
Full Text Available In the present paper, the equations of internal ballistics of composite charge consisting of N component charge with quadratic form are solved. Largange density approximation and hydrodynamic flow behaviour, have been assumed and the solutions are obtained for the composite charge for these assumptions.
Bridge density functional approximation for non-uniform hard core repulsive Yukawa fluid
Institute of Scientific and Technical Information of China (English)
Zhou Shi-Qi
2008-01-01
In this work,a bridge density functional approximation(BDFA)(J.Chem.Phys.112,8079(2000))for a non-uniform hard-sphere fluid is extended to a non-uniform hard-core repulsive Yukawa(HCRY)fluid.It is found that the choice of a bulk bridge functional approximation is crucial for both a uniform HCRY fluid and a non-uniform HCRY fluid.A new bridge functional approximation is proposed,which can accurately predict the radial distribution function of the bulk HCRY fluid.With the new bridge functional approximation and its associated bulk second order direct correlation function as input,the BDFA can be used to well calculate the density profile of the HCRY fluid subjected to the influence of varying external fields,and the theoretical predictions are in good agreement with the corresponding simulation data.The calculated results indicate that the present BDFA captures quantitatively the phenomena such as the coexistence of solid-like high density phase and low density gas phase,and the adsorption properties of the HCRY fluid,which qualitatively differ from those of the fluids combining both hard-core repulsion and an attractive tail.
Two-component hybrid time-dependent density functional theory within the Tamm-Dancoff approximation
Energy Technology Data Exchange (ETDEWEB)
Kühn, Michael [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Weigend, Florian, E-mail: florian.weigend@kit.edu [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Institut für Nanotechnologie, Karlsruher Institut für Technologie, Postfach 3640, 76021 Karlsruhe (Germany)
2015-01-21
We report the implementation of a two-component variant of time-dependent density functional theory (TDDFT) for hybrid functionals that accounts for spin-orbit effects within the Tamm-Dancoff approximation (TDA) for closed-shell systems. The influence of the admixture of Hartree-Fock exchange on excitation energies is investigated for several atoms and diatomic molecules by comparison to numbers for pure density functionals obtained previously [M. Kühn and F. Weigend, J. Chem. Theory Comput. 9, 5341 (2013)]. It is further related to changes upon switching to the local density approximation or using the full TDDFT formalism instead of TDA. Efficiency is demonstrated for a comparably large system, Ir(ppy){sub 3} (61 atoms, 1501 basis functions, lowest 10 excited states), which is a prototype molecule for organic light-emitting diodes, due to its “spin-forbidden” triplet-singlet transition.
Symmetry-broken local-density approximation for one-dimensional systems
Rogers, Fergus J M; Loos, Pierre-François
2016-01-01
Within density-functional theory, the local-density approximation (LDA) correlation functional is typically built by fitting the difference between the near-exact and Hartree-Fock (HF) energies of the uniform electron gas (UEG), together with analytic perturbative results from the high- and low-density regimes. Near-exact energies are obtained by performing accurate diffusion Monte Carlo calculations, while HF energies are usually assumed to be the Fermi fluid HF energy. However, it has been known since the seminal work of Overhauser that one can obtain lower, symmetry-broken (SB) HF energies at any density. Here, we have computed the SBHF energies of the one-dimensional UEG and constructed a SB version of the LDA (SBLDA) from the results. We compare the performance of the LDA and SBLDA functionals when applied to one-dimensional systems, including atoms and molecules. Generalization to higher dimensions is also discussed.
Belief-Propagation-Approximated Decoding of Low-Density Parity-Check Codes
Institute of Scientific and Technical Information of China (English)
SONG Hui-shi; ZHANG Ping
2004-01-01
In this paper, we propose a new reduced-complexity decoding algorithm of Low-Density Parity-Check (LDPC) codes, called Belief-Propagation-Approximated (BPA) algorithm, which utilizes the idea of normalization and translates approximately the intricate nonlinear operation in the check nodes of the original BP algorithm to only one operation of looking up the table. The normalization factors can be obtained by simulation, or theoretically. Simulation results demonstrate that BPA algorithm exhibits fairly satisfactory bit error performance on the Additive White Gaussian Noise (AWGN) channel.
Young, Millennia; Van Baalen, Mary
2016-01-01
This session is intended to provide to HRP IWS attendees instant feedback on archived astronaut data, including such topics as content of archives, access, request processing, and data format. Members of the LSAH and LSDA teams will be available at a 'help desk' during the poster sessions to answer questions from researchers.
Band theoretical investigation of substituted CrO2 within the local density approximation
1994-01-01
The effects of substitutions at différent concentrations within the lattice of CrO2 are investigated assuming ordered configurations. For this purpose we use self-consistent band structure calculations based on the local spin density approximation. All results show an antiparallel spin alignment between host Cr and the substitutional M = Ir, Os, Pt. Depending on the nature of M and its concentration, CrO2 transforms from a half metallic ferromagnet to a halfmetallic or metallic ferrimagnet.
Energy Technology Data Exchange (ETDEWEB)
Kraisler, Eli; Kronik, Leeor [Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100 (Israel)
2014-05-14
The fundamental gap is a central quantity in the electronic structure of matter. Unfortunately, the fundamental gap is not generally equal to the Kohn-Sham gap of density functional theory (DFT), even in principle. The two gaps differ precisely by the derivative discontinuity, namely, an abrupt change in slope of the exchange-correlation energy as a function of electron number, expected across an integer-electron point. Popular approximate functionals are thought to be devoid of a derivative discontinuity, strongly compromising their performance for prediction of spectroscopic properties. Here we show that, in fact, all exchange-correlation functionals possess a derivative discontinuity, which arises naturally from the application of ensemble considerations within DFT, without any empiricism. This derivative discontinuity can be expressed in closed form using only quantities obtained in the course of a standard DFT calculation of the neutral system. For small, finite systems, addition of this derivative discontinuity indeed results in a greatly improved prediction for the fundamental gap, even when based on the most simple approximate exchange-correlation density functional – the local density approximation (LDA). For solids, the same scheme is exact in principle, but when applied to LDA it results in a vanishing derivative discontinuity correction. This failure is shown to be directly related to the failure of LDA in predicting fundamental gaps from total energy differences in extended systems.
Relativistic equation of state at subnuclear densities in the Thomas-Fermi approximation
Zhang, Z W
2014-01-01
We study the non-uniform nuclear matter using the self-consistent Thomas--Fermi approximation with a relativistic mean-field model. The non-uniform matter is assumed to be composed of a lattice of heavy nuclei surrounded by dripped nucleons. At each temperature $T$, proton fraction $Y_p$, and baryon mass density $\\rho_B$, we determine the thermodynamically favored state by minimizing the free energy with respect to the radius of the Wigner--Seitz cell, while the nucleon distribution in the cell can be determined self-consistently in the Thomas--Fermi approximation. A detailed comparison is made between the present results and previous calculations in the Thomas--Fermi approximation with a parameterized nucleon distribution that has been adopted in the widely used Shen EOS.
Ferrante, Augusto; Ticozzi, Francesco
2009-01-01
This paper deals with a method for the approximation of a spectral density function among the solutions of a generalized moment problem a` la Byrnes/Georgiou/Lindquist. The approximation is pursued with respect to the Kullback-Leibler pseudo-distance, which gives rise to a convex optimization problem. After developing the variational analysis, we discuss the properties of an efficient algorithm for the solution of the corresponding dual problem, based on the iteration of a nonlinear map in a bounded subset of the dual space. Our main result is the proof of local convergence of the latter, established as a consequence of the Central Manifold Theorem. Supported by numerical evidence, we conjecture that, in the mentioned bounded set, the convergence is actually global.
Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation
Directory of Open Access Journals (Sweden)
Haowei Peng
2016-10-01
Full Text Available A “best-of-both-worlds” van der Waals (vdW density functional is constructed, seamlessly supplementing the strongly constrained and appropriately normed (SCAN meta-generalized gradient approximation for short- and intermediate-range interactions with the long-range vdW interaction from rVV10, the revised Vydrov–van Voorhis nonlocal correlation functional. The resultant SCAN+rVV10 is the only vdW density functional to date that yields excellent interlayer binding energies and spacings, as well as intralayer lattice constants in 28 layered materials. Its versatility for various kinds of bonding is further demonstrated by its good performance for 22 interactions between molecules; the cohesive energies and lattice constants of 50 solids; the adsorption energy and distance of a benzene molecule on coinage-metal surfaces; the binding energy curves for graphene on Cu(111, Ni(111, and Co(0001 surfaces; and the rare-gas solids. We argue that a good semilocal approximation should (as SCAN does capture the intermediate-range vdW through its exchange term. We have found an effective range of the vdW interaction between 8 and 16 Å for systems considered here, suggesting that this interaction is negligibly small at the larger distances where it reaches its asymptotic power-law decay.
Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation
Peng, Haowei; Yang, Zeng-Hui; Perdew, John P.; Sun, Jianwei
2016-10-01
A "best-of-both-worlds" van der Waals (vdW) density functional is constructed, seamlessly supplementing the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation for short- and intermediate-range interactions with the long-range vdW interaction from r VV 10 , the revised Vydrov-van Voorhis nonlocal correlation functional. The resultant SCAN +r VV 10 is the only vdW density functional to date that yields excellent interlayer binding energies and spacings, as well as intralayer lattice constants in 28 layered materials. Its versatility for various kinds of bonding is further demonstrated by its good performance for 22 interactions between molecules; the cohesive energies and lattice constants of 50 solids; the adsorption energy and distance of a benzene molecule on coinage-metal surfaces; the binding energy curves for graphene on Cu(111), Ni(111), and Co(0001) surfaces; and the rare-gas solids. We argue that a good semilocal approximation should (as SCAN does) capture the intermediate-range vdW through its exchange term. We have found an effective range of the vdW interaction between 8 and 16 Å for systems considered here, suggesting that this interaction is negligibly small at the larger distances where it reaches its asymptotic power-law decay.
A revised electronic Hessian for approximate time-dependent density functional theory.
Ziegler, Tom; Seth, Michael; Krykunov, Mykhaylo; Autschbach, Jochen
2008-11-14
Time-dependent density functional theory (TD-DFT) at the generalized gradient level of approximation (GGA) has shown systematic errors in the calculated excitation energies. This is especially the case for energies representing electron transitions between two separated regions of space or between orbitals of different spatial extents. It will be shown that these limitations can be attributed to the electronic ground state Hessian G(GGA). Specifically, we shall demonstrate that the Hessian G(GGA) can be used to describe changes in energy due to small perturbations of the electron density (Deltarho), but it should not be applied to one-electron excitations involving the density rearrangement (Deltarho) of a full electron charge. This is in contrast to Hartree-Fock theory where G(HF) has a trust region that is accurate for both small perturbations and one-electron excitations. The large trust radius of G(HF) can be traced back to the complete cancellation of Coulomb and exchange terms in Hartree-Fock (HF) theory representing self-interaction (complete self-interaction cancellation, CSIC). On the other hand, it is shown that the small trust radius for G(GGA) can be attributed to the fact that CSIC is assumed for GGA in the derivation of G(GGA) although GGA (and many other approximate DFT schemes) exhibits incomplete self-interaction cancellation (ISIC). It is further shown that one can derive a new matrix G(R-DFT) with the same trust region as G(HF) by taking terms due to ISIC properly into account. Further, with TD-DFT based on G(R-DFT), energies for state-to-state transitions represented by a one-electron excitation (psi(i)-->psi(a)) are approximately calculated as DeltaE(ai). Here DeltaE(ai) is the energy difference between the ground state Kohn-Sham Slater determinant and the energy of a Kohn-Sham Slater determinant where psi(i) has been replaced by psi(a). We make use of the new Hessian in two numerical applications involving charge-transfer excitations. It is
Fermi surfaces of CeRh3B2: An LSDA+ U study
Yamauchi, K.; Yanase, A.; Harima, H.
2006-05-01
The Fermi surfaces for ferromagnetic CeRh3B2 are calculated by using FLAPW and LSDA+ U method. The result reveals that the nine Fermi surfaces show the large spin split due to the magnetic contribution of the occupied 4f1 electron. The occupied Ce-4f component which shows large dispersion due to the extremely short c-distance of the crystal structure might be related to the high Curie temperature.
Lima, A. F.; Lalic, M. V.
2016-10-01
With objective to determine ground state magnetic structure of multiferroic hexagonal YMnO3 we performed systematic non-collinear spin density-functional-theory (DFT) study of six possible magnetic configurations of Mn ions, treating exchange and correlation effects by standard local-spin-density approximation (LSDA), by LSDA including Hubbard correction (LSDA+U), and taking into account the spin-orbit interaction. We found that P63 and P6´3 configurations are the most stable ones, with very small energy difference between them. This result substantiates conclusions of latest neutron-diffraction studies. Both configurations are characterized by canting of Mn spins that produces weak ferro- (P63) or anti-ferromagnetism (P6‧3) along the hexagonal c-axis. The calculated Mn magnetic moments are found to be in good agreement with experiment, and electronic structure generally agrees with previous non-collinear spin DFT studies that used different basis sets and exchange and correlation functionals.
Accelerating selected columns of the density matrix computations via approximate column selection
Damle, Anil; Ying, Lexing
2016-01-01
Localized representation of the Kohn-Sham subspace plays an important role in quantum chemistry and materials science. The recently developed selected columns of the density matrix (SCDM) method [J. Chem. Theory Comput. 11, 1463, 2015] is a simple and robust procedure for finding a localized representation of a set of Kohn-Sham orbitals from an insulating system. The SCDM method allows the direct construction of a well conditioned (or even orthonormal) and localized basis for the Kohn-Sham subspace. The SCDM procedure avoids the use of an optimization procedure and does not depend on any adjustable parameters. The most computationally expensive step of the SCDM method is a column pivoted QR factorization that identifies the important columns for constructing the localized basis set. In this paper, we develop a two stage approximate column selection strategy to find the important columns at much lower computational cost. We demonstrate the effectiveness of this process using a dissociation process of a BH$_{3}...
Car-Parrinello treatment for an approximate density-functional theory method.
Rapacioli, Mathias; Barthel, Robert; Heine, Thomas; Seifert, Gotthard
2007-03-28
The authors formulate a Car-Parrinello treatment for the density-functional-based tight-binding method with and without self-consistent charge corrections. This method avoids the numerical solution of the secular equations, the principal drawback for large systems if the linear combination of atomic orbital ansatz is used. The formalism is applicable to finite systems and for supercells using periodic boundary conditions within the Gamma-point approximation. They show that the methodology allows the application of modern computational techniques such as sparse matrix storage and massive parallelization in a straightforward way. All present bottlenecks concerning computer time and consumption of memory and memory bandwidth can be removed. They illustrate the performance of the method by direct comparison with Born-Oppenheimer molecular dynamics calculations. Water molecules, benzene, the C(60) fullerene, and liquid water have been selected as benchmark systems.
Computation of the electronic flux density in the Born-Oppenheimer approximation.
Diestler, D J; Kenfack, A; Manz, J; Paulus, B; Pérez-Torres, J F; Pohl, V
2013-09-12
A molecule in the electronic ground state described in the Born–Oppenheimer approximation (BOA) by the wave function ΨBO = Φ0χ0 (where Φ0 is the time-independent electronic energy eigenfunction and χ0 is a time-dependent nuclear wave packet) exhibits a nonzero nuclear flux density, whereas it always displays zero electronic flux density (EFD), because the electrons are in a stationary state. A hierarchical approach to the computation of the EFD within the context of the BOA, which utilizes only standard techniques of quantum chemistry (to obtain Φ0) and quantum dynamics (to describe the evolution of χ0 on the ground-state potential energy surface), provides a resolution of this puzzling, nonintuitive result. The procedure is applied to H2(+) oriented parallel with the z-axis and vibrating in the ground state (2)Σg(+). First, Φ0 and χ0 are combined by the coupled-channels technique to give the normally dominant z-component of the EFD. Imposition of the constraints of electronic continuity, cylindrical symmetry of Φ0 and two boundary conditions on the EFD through a scaling procedure yields an improved z-component, which is then used to compute the complementary orthogonal ρ-component. The resulting EFD agrees with its highly accurate counterpart furnished by a non-BOA treatment of the system.
Institute of Scientific and Technical Information of China (English)
BAI Yu-Lin; CHENG Xiao-Hong; CHEN Xiang-Rong; YANG Xiang-Dong; ZHU Jun
2004-01-01
@@ The intermolecular interactions potentials for two configurations of CH4-Ne complex are calculated with local density approximation methods in the frame of density functional theory. It is found that the calculated potentials have two minima when the distance between the carbon atom of CH4 and the Ne atom takes R = 5.80 a.u.and 6.20a. u. for both the two configurations. For the edge configuration, the corresponding depth of the potential is 0.0669536 eV and 0.0671416 eV. For the face configuration, the corresponding depth of the potential is 0.0737956 eV and 0.0645506 eV. The global minimum occurs at R = 5.80 a.u. for the face configuration with a depth of the potential 0.0737956 eV. The depths of our calculation are in better agreement with the experimental data than the quantum chemical calculation approach, while the position of minimum potential for our calculation is underestimated.
Pairing in the BCS and LN approximations using continuum single particle level density
Id Betan, R. M.; Repetto, C. E.
2017-04-01
Understanding the properties of drip line nuclei requires to take into account the correlations with the continuum spectrum of energy of the system. This paper has the purpose to show that the continuum single particle level density is a convenient way to consider the pairing correlation in the continuum. Isospin mean-field and isospin pairing strength are used to find the Bardeen-Cooper-Schrieffer (BCS) and Lipkin-Nogami (LN) approximate solutions of the pairing Hamiltonian. Several physical properties of the whole chain of the Tin isotope, as gap parameter, Fermi level, binding energy, and one- and two-neutron separation energies, were calculated and compared with other methods and with experimental data when they exist. It is shown that the use of the continuum single particle level density is an economical way to include explicitly the correlations with the continuum spectrum of energy in large scale mass calculation. It is also shown that the computed properties are in good agreement with experimental data and with more sophisticated treatment of the pairing interaction.
Pairing in the BCS and LN approximations using continuum single particle level density
Energy Technology Data Exchange (ETDEWEB)
Id Betan, R.M., E-mail: idbetan@ifir-conicet.gov.ar [Instituto de Física Rosario (CONICET-UNR), Bv. 27 de Febrero 210 bis, S2000EZP Rosario (Argentina); Facultad de Ciencias Exactas, Ingeniería y Agrimensura (UNR), Av. Pellegrini 250, S2000BTP Rosario (Argentina); Instituto de Estudios Nucleares y Radiaciones Ionizantes (UNR), Riobamba y Berutti, S2000EKA Rosario (Argentina); Repetto, C.E. [Instituto de Física Rosario (CONICET-UNR), Bv. 27 de Febrero 210 bis, S2000EZP Rosario (Argentina); Facultad de Ciencias Exactas, Ingeniería y Agrimensura (UNR), Av. Pellegrini 250, S2000BTP Rosario (Argentina)
2017-04-15
Understanding the properties of drip line nuclei requires to take into account the correlations with the continuum spectrum of energy of the system. This paper has the purpose to show that the continuum single particle level density is a convenient way to consider the pairing correlation in the continuum. Isospin mean-field and isospin pairing strength are used to find the Bardeen–Cooper–Schrieffer (BCS) and Lipkin–Nogami (LN) approximate solutions of the pairing Hamiltonian. Several physical properties of the whole chain of the Tin isotope, as gap parameter, Fermi level, binding energy, and one- and two-neutron separation energies, were calculated and compared with other methods and with experimental data when they exist. It is shown that the use of the continuum single particle level density is an economical way to include explicitly the correlations with the continuum spectrum of energy in large scale mass calculation. It is also shown that the computed properties are in good agreement with experimental data and with more sophisticated treatment of the pairing interaction.
Miura, Shinichi; Okazaki, Susumu
2001-09-01
In this paper, the path integral molecular dynamics (PIMD) method has been extended to employ an efficient approximation of the path action referred to as the pair density matrix approximation. Configurations of the isomorphic classical systems were dynamically sampled by introducing fictitious momenta as in the PIMD based on the standard primitive approximation. The indistinguishability of the particles was handled by a pseudopotential of particle permutation that is an extension of our previous one [J. Chem. Phys. 112, 10 116 (2000)]. As a test of our methodology for Boltzmann statistics, calculations have been performed for liquid helium-4 at 4 K. We found that the PIMD with the pair density matrix approximation dramatically reduced the computational cost to obtain the structural as well as dynamical (using the centroid molecular dynamics approximation) properties at the same level of accuracy as that with the primitive approximation. With respect to the identical particles, we performed the calculation of a bosonic triatomic cluster. Unlike the primitive approximation, the pseudopotential scheme based on the pair density matrix approximation described well the bosonic correlation among the interacting atoms. Convergence with a small number of discretization of the path achieved by this approximation enables us to construct a method of avoiding the problem of the vanishing pseudopotential encountered in the calculations by the primitive approximation.
Supersonic beams at high particle densities: model description beyond the ideal gas approximation.
Christen, Wolfgang; Rademann, Klaus; Even, Uzi
2010-10-28
Supersonic molecular beams constitute a very powerful technique in modern chemical physics. They offer several unique features such as a directed, collision-free flow of particles, very high luminosity, and an unsurpassed strong adiabatic cooling during the jet expansion. While it is generally recognized that their maximum flow velocity depends on the molecular weight and the temperature of the working fluid in the stagnation reservoir, not a lot is known on the effects of elevated particle densities. Frequently, the characteristics of supersonic beams are treated in diverse approximations of an ideal gas expansion. In these simplified model descriptions, the real gas character of fluid systems is ignored, although particle associations are responsible for fundamental processes such as the formation of clusters, both in the reservoir at increased densities and during the jet expansion. In this contribution, the various assumptions of ideal gas treatments of supersonic beams and their shortcomings are reviewed. It is shown in detail that a straightforward thermodynamic approach considering the initial and final enthalpy is capable of characterizing the terminal mean beam velocity, even at the liquid-vapor phase boundary and the critical point. Fluid properties are obtained using the most accurate equations of state available at present. This procedure provides the opportunity to naturally include the dramatic effects of nonideal gas behavior for a large variety of fluid systems. Besides the prediction of the terminal flow velocity, thermodynamic models of isentropic jet expansions permit an estimate of the upper limit of the beam temperature and the amount of condensation in the beam. These descriptions can even be extended to include spinodal decomposition processes, thus providing a generally applicable tool for investigating the two-phase region of high supersaturations not easily accessible otherwise.
Energy Technology Data Exchange (ETDEWEB)
Ribeiro, M., E-mail: ribeiro.jr@oorbit.com.br [Office of Operational Research for Business Intelligence and Technology, Principal Office, Buffalo, Wyoming 82834 (United States)
2015-06-21
Ab initio calculations of hydrogen-passivated Si nanowires were performed using density functional theory within LDA-1/2, to account for the excited states properties. A range of diameters was calculated to draw conclusions about the ability of the method to correctly describe the main trends of bandgap, quantum confinement, and self-energy corrections versus the diameter of the nanowire. Bandgaps are predicted with excellent accuracy if compared with other theoretical results like GW, and with the experiment as well, but with a low computational cost.
Ab initio LSDA and LSDA+U study of pure and Cd-doped cubic lanthanide sesquioxides
DEFF Research Database (Denmark)
Richard, D.; Muñoz, E.L.; Rentería, M.
2013-01-01
The electronic, structural, and hyperfine properties of pure and Cd-doped lanthanide (Ln) sesquioxides with the cubic bixbyite structure (Ln2O3, Ln ranging from La to Lu) have been studied using the full-potential augmented plane wave plus local orbital (APW+lo) method within the local spin density...
Local density approximation results for bond length alternation in the infinite polyyne chain
Bylaska, Eric; Weare, John
1998-03-01
Calculations for large even numbered carbon ring molecules and band structure calculations for the infinite polyyne chain within the local density approximation are reported. We studied the alternation of bond lengths in this system as a function of size. Particular focus is on alternation in the infinite system. For intermediate and large sized Cn rings with n satisfying n=4N (doubly-antiaromatic rings) there is a substantial first order Jahn-Teller distortion which decreases for large N. On the other hand, for Cn rings satisfying n=4N+2 (doubly-aromatic rings) the second order Jahn-Teller distortion does not produce bond length alternation even by the large C_42 ring. The persistance of aromatic behavior in the very large carbon rings manifests itself in the band structure calculations by making the amount of bond length alternation predicted for the infinite polyyne chain extremely sensitive to the numerical treatment of the Brillouin zone. We have shown that the infinite polyyne has a finite amount of bond length alternation but the condensation energy is very small.
Martínez-Fleites, Carlos; Tarbouriech, Nicolas; Ortiz-Lombardia, Miguel; Taylor, Edward; Rodríguez, Armando; Ramírez, Ricardo; Hernández, Lázaro; Davies, Gideon J
2004-01-01
The endophytic bacterium Gluconacetobacter diazotrophicus SRT4 secretes a constitutively expressed levansucrase (LsdA; EC 2.4.1.10), which converts sucrose to fructo-oligosaccharides and levan. Fully active LsdA was purified to high homogeneity by non-denaturing reversed-phase HPLC and was crystallized at room temperature by the hanging-drop vapour-diffusion method using ammonium sulfate and ethanol as precipitants. The crystals are extremely sensitive, but native data have been collected to 2.5 A under cryogenic conditions using synchrotron radiation. LsdA crystals belong to the orthorhombic space group P22(1)2(1) or P2(1)2(1)2, with unit-cell parameters a = 53.80, b = 119.39, c = 215.10 A.
Life Sciences Data Archives (LSDA) in the Post-Shuttle Era
Fitts, Mary A.; Johnson-Throop, Kathy; Havelka, Jacque; Thomas, Diedre
2010-01-01
Now, more than ever before, NASA is realizing the value and importance of their intellectual assets. Principles of knowledge management-the systematic use and reuse of information, experience, and expertise to achieve a specific goal-are being applied throughout the agency. LSDA is also applying these solutions, which rely on a combination of content and collaboration technologies, to enable research teams to create, capture, share, and harness knowledge to do the things they do well, even better. In the early days of spaceflight, space life sciences data were collected and stored in numerous databases, formats, media-types and geographical locations. These data were largely unknown/unavailable to the research community. The Biomedical Informatics and Health Care Systems Branch of the Space Life Sciences Directorate at JSC and the Data Archive Project at ARC, with funding from the Human Research Program through the Exploration Medical Capability Element, are fulfilling these requirements through the systematic population of the Life Sciences Data Archive. This project constitutes a formal system for the acquisition, archival and distribution of data for HRP-related experiments and investigations. The general goal of the archive is to acquire, preserve, and distribute these data and be responsive to inquiries for the science communities. Information about experiments and data, as well as non-attributable human data and data from other species' are available on our public Web site http://lsda.jsc.nasa.gov. The Web site also includes a repository for biospecimens, and a utilization process. NASA has undertaken an initiative to develop a Shuttle Data Archive repository. The Shuttle program is nearing its end in 2010 and it is critical that the medical and research data related to the Shuttle program be captured, retained, and usable for research, lessons learned, and future mission planning. Communities of practice are groups of people who share a concern or a passion
Yan, Zidan; Perdew, John P.; Kurth, Stefan
2000-03-01
Within a density functional context, the random phase approximation (RPA) for the correlation emergy makes a short-range error which is well-suited for correction by a local spin density or generalized gradient approximation (GGA). Here we construct a GGA for the short-range correction, following the same reliable procedure used earlier to construct the GGA for the whole exchange-correlation energy: real-space cutoff of the spurious long-range contribution to the gradient expansion of the hole around an electron. The resulting density functional is nearly local, and predicts a substantial correction to the RPA correlation energy of an atom but \\underlinevery small corrections to the RPA atomization energy of a molecule, which may by itself come close to "chemical accuracy", and to the RPA surface energy of a metal. A by-product of this work is a density functional for the system-averaged correlation hole within RPA.
Rusanov, Anatoly I
2004-07-22
A novel theory of an equation of state based on excluded volume and formulated in two preceding papers for gases and gaseous mixtures is extended to the entire density range by considering higher (beginning from the third) approximations of the theory. The algorithm of constructing higher approximations is elaborated. Equations of state are deduced using the requirement of maximum simplicity and contain a single free parameter to be chosen by reason of convenience or simplicity or to be used as a fitting parameter with respect to the computer simulation database. In this way, precise equations of state are derived for the hard-sphere fluid in the entire density range. On the side, the theory reproduces most known earlier equations of state for hard spheres and determines their place in the hierarchy of approximations. Equations of state for van der Waals fluids are also presented, and their critical parameters are estimated.
Senjean, Bruno; Jensen, Hans Jørgen Aa; Fromager, Emmanuel
2015-01-01
The computation of excitation energies in range-separated ensemble density-functional theory (DFT) is discussed. The latter approach is appealing as it enables the rigorous formulation of a multi-determinant state-averaged DFT method. In the exact theory, the short-range density functional, that complements the long-range wavefunction-based ensemble energy contribution, should vary with the ensemble weights even when the density is held fixed. This weight dependence ensures that the range-separated ensemble energy varies linearly with the ensemble weights. When the (weight-independent) ground-state short-range exchange-correlation functional is used in this context, curvature appears thus leading to an approximate weight-dependent excitation energy. In order to obtain unambiguous approximate excitation energies, we simply propose to interpolate linearly the ensemble energy between equiensembles. It is shown that such a linear interpolation method (LIM) effectively introduces weight dependence effects. LIM has...
Krykunov, Mykhaylo; Autschbach, Jochen
2007-01-14
We report implementations and results of time-dependent density functional calculations (i) of the frequency-dependent magnetic dipole-magnetic dipole polarizability, (ii) of the (observable) translationally invariant linear magnetic response, and (iii) of a linear intensity differential (LID) which includes the dynamic dipole magnetizability. The density functional calculations utilized density fitting. For achieving gauge-origin independence we have employed time-periodic magnetic-field-dependent basis functions as well as the dipole velocity gauge, and have included explicit density-fit related derivatives of the Coulomb potential. We present the results of calculations of static and dynamic magnetic dipole-magnetic dipole polarizabilities for a set of small molecules, the LID for the SF6 molecule, and dispersion curves for M-hexahelicene of the origin invariant linear magnetic response as well as of three dynamic polarizabilities: magnetic dipole-magnetic dipole, electric dipole-electric dipole, and electric dipole-magnetic dipole. We have also performed comparison of the linear magnetic response and magnetic dipole-magnetic dipole polarizability over a wide range of frequencies for H2O and SF6.
Approximate evaluation of the density of single-crystal heat-resistant nickel alloys
Energy Technology Data Exchange (ETDEWEB)
Petrushin, N.V.; Ignatova, I.A.; D`yachkova, L.A.
1992-03-01
On the basis of the generalization and analysis of the author`s and of published experimental data an analytical dependence is obtained of the density of single-crystal heat-resistant nickel alloys on their chemical composition which was characterized by the mean atomic mass of the alloy. 9 refs., 2 tabs.
Hernández, L; Sotolongo, M; Rosabal, Y; Menéndez, C; Ramírez, R; Caballero-Mellado, J; Arrieta, J
2000-01-01
Levansucrase (EC 2.4.1.10) was identified as a constitutive exoenzyme in 14 Gluconacetobacter diazotrophicus strains recovered from different host plants in diverse geographical regions. The enzyme, consisting of a single 60-kDa polypeptide, hydrolysed sucrose to synthesise oligofructans and levan. Sugar-cane-associated strains of the most abundant genotype (electrophoretic type 1) showed maximal values of levansucrase production. These values were three-fold higher than those of the isolates recovered from coffee plants. Restriction fragment length polymorphism analysis revealed a high degree of conservation of the levansucrase locus (IsdA) among the 14 strains under study, which represented 11 different G. diazotrophicus genotypes. Targeted disruption of the lsdA gene in four representative strains abolished their ability to grow on sucrose, indicating that the endophytic species G. diazotrophicus utilises plant sucrose via levansucrase.
Heuser, Johannes; Höfener, Sebastian
2017-10-15
We report the derivation and implementation of analytical nuclear gradients for excited states using time-dependent density functional theory using the Tamm-Dancoff approximation combined with uncoupled frozen-density embedding using density fitting. Explicit equations are presented and discussed. The implementation is able to treat singlet as well as triplet states and functionals using the local density approximation, the generalized gradient approximation, combinations with Hartree-Fock exchange (hybrids), and range-separated functionals such as CAM-B3LYP. The new method is benchmarked against supermolecule calculations in two case studies: The solvatochromic shift of the (vertical) fluorescence energy of 4-aminophthalimide on solvation, and the first local excitation of the benzonitrile dimer. Whereas for the 4-aminophthalimide-water complex deviations of about 0.2 eV are obtained to supermolecular calculations, for the benzonitrile dimer the maximum error for adiabatic excitation energies is below 0.01 eV due to a weak coupling of the subsystems. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.
Energy Technology Data Exchange (ETDEWEB)
Nakano, Masayoshi, E-mail: mnaka@cheng.es.osaka-u.ac.jp; Minami, Takuya, E-mail: mnaka@cheng.es.osaka-u.ac.jp; Fukui, Hitoshi, E-mail: mnaka@cheng.es.osaka-u.ac.jp; Yoneda, Kyohei, E-mail: mnaka@cheng.es.osaka-u.ac.jp; Shigeta, Yasuteru, E-mail: mnaka@cheng.es.osaka-u.ac.jp; Kishi, Ryohei, E-mail: mnaka@cheng.es.osaka-u.ac.jp [Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531 (Japan); Champagne, Benoît; Botek, Edith [Laboratoire de Chimie Théorique, Facultés Universitaires Notre-Dame de la Paix (FUNDP), rue de Bruxelles, 61, 5000 Namur (Belgium)
2015-01-22
We develop a novel method for the calculation and the analysis of the one-electron reduced densities in open-shell molecular systems using the natural orbitals and approximate spin projected occupation numbers obtained from broken symmetry (BS), i.e., spin-unrestricted (U), density functional theory (DFT) calculations. The performance of this approximate spin projection (ASP) scheme is examined for the diradical character dependence of the second hyperpolarizability (γ) using several exchange-correlation functionals, i.e., hybrid and long-range corrected UDFT schemes. It is found that the ASP-LC-UBLYP method with a range separating parameter μ = 0.47 reproduces semi-quantitatively the strongly-correlated [UCCSD(T)] result for p-quinodimethane, i.e., the γ variation as a function of the diradical character.
Valor, A; Robledo, L M
2000-01-01
We derive the equations for approximate particle number projection based on mean field wave functions with finite range density dependent forces. As an application ground bands of even-A superdeformed nuclei in the A=150 and A=190 regions are calculated with the Gogny force. We discuss nuclear properties such as quadrupole moments, moments of inertia and quasiparticle spectra, among others, as a function of the angular momentum. We obtain a good overall description.
Giese, Timothy J; York, Darrin M
2010-12-28
We extend the Kohn-Sham potential energy expansion (VE) to include variations of the kinetic energy density and use the VE formulation with a 6-31G* basis to perform a "Jacob's ladder" comparison of small molecule properties using density functionals classified as being either LDA, GGA, or meta-GGA. We show that the VE reproduces standard Kohn-Sham DFT results well if all integrals are performed without further approximation, and there is no substantial improvement in using meta-GGA functionals relative to GGA functionals. The advantages of using GGA versus LDA functionals becomes apparent when modeling hydrogen bonds. We furthermore examine the effect of using integral approximations to compute the zeroth-order energy and first-order matrix elements, and the results suggest that the origin of the short-range repulsive potential within self-consistent charge density-functional tight-binding methods mainly arises from the approximations made to the first-order matrix elements.
Electronic structure of ScN and YN:density-functional theory LDA and GW approximation calculations
Institute of Scientific and Technical Information of China (English)
Lü Tie-Yu; Huang Mei-Chun
2007-01-01
The desirable physical properties of hardness, high temperature stability, and conductivity make the early transition metal nitrides important materials for various technological applications. To learn more about the nature of these materials, the local-density approximation(LDA) and GW approximation i.e. combination of the Green function G and the screened Coulomb interaction W, have been performed. This paper investigates the bulk electronic and physical properties of early transition metal mononitrides, ScN and YN in the rocksalt structure. In this paper, the semicore electrons are regarded as valance electrons. ScN appears to be a semimetal, and YN is semiconductor with band gap of0.142 eV within the LDA, but are in fact semiconductors with indirect band gaps of 1.244 and 0.544 eV respectively, as revealed by calculations performed using GW approximation.
Approximation of charge-deposition density in thin slabs irradiated by electrons
Alouani-Bibi, F; Rogov, Y V; Tabata, T
2000-01-01
Charge-deposition distributions in thin slabs irradiated by plane-parallel electron beams are studied. The slabs considered are made of elements with atomic numbers ranging from 4 to 79. The slab thicknesses are from 0.5 to 50 mg/cm sup 2 , and the electron beam energies are from 1 to 10 MeV. Using a new Monte Carlo method (called the trajectory translation method), data on the charge-deposition density have been obtained. Theoretical analysis of these data has been performed. Based on this analysis, a semiempirical model that describes charge-deposition distributions in thin slabs has been developed. The results obtained by the semiempirical model have been compared with those obtained by the PENELOPE Monte Carlo code and show moderate agreement.
Interpreting scratch assays using pair density dynamics and approximate Bayesian computation.
Johnston, Stuart T; Simpson, Matthew J; McElwain, D L Sean; Binder, Benjamin J; Ross, Joshua V
2014-09-01
Quantifying the impact of biochemical compounds on collective cell spreading is an essential element of drug design, with various applications including developing treatments for chronic wounds and cancer. Scratch assays are a technically simple and inexpensive method used to study collective cell spreading; however, most previous interpretations of scratch assays are qualitative and do not provide estimates of the cell diffusivity, D, or the cell proliferation rate, λ. Estimating D and λ is important for investigating the efficacy of a potential treatment and provides insight into the mechanism through which the potential treatment acts. While a few methods for estimating D and λ have been proposed, these previous methods lead to point estimates of D and λ, and provide no insight into the uncertainty in these estimates. Here, we compare various types of information that can be extracted from images of a scratch assay, and quantify D and λ using discrete computational simulations and approximate Bayesian computation. We show that it is possible to robustly recover estimates of D and λ from synthetic data, as well as a new set of experimental data. For the first time, our approach also provides a method to estimate the uncertainty in our estimates of D and λ. We anticipate that our approach can be generalized to deal with more realistic experimental scenarios in which we are interested in estimating D and λ, as well as additional relevant parameters such as the strength of cell-to-cell adhesion or the strength of cell-to-substrate adhesion.
Institute of Scientific and Technical Information of China (English)
Ken K. Chin
2011-01-01
We present a generic approximate graphical method for determining the equilibrium Fermi level and majority carrier density of a semiconductor with multiple donors and multiple acceptors compensating each other Simple and easy-to-follow procedures of the graphical method are described. By graphically plotting two wrapping step functions facing each other, one for the positive hole-ionized donor and one for the negative electron-ionized acceptor, we have the crossing point that renders the Fermi level and majority carrier density. Using the graphica method, new equations are derived, such as the carrier compensation proportional to NA/ND, not the widely quoted NA - ND. Visual insight is offered to view not only the result of graphic determination of Fermi level and majoriy carrier density but also the dominant and critical pair of donors and acceptors in compensation. The graphica method presented in this work will help to guide the design, adjustment, and improvement of the multiply doped semiconductors. Comparison of this approximate graphical method with previous work on compensation, and with some experimental results, is made. Future work in the field is proposed.
Energy Technology Data Exchange (ETDEWEB)
Mardirossian, Narbe [Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720 (United States); Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu [Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720 (United States); Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
2015-02-21
A meta-generalized gradient approximation density functional paired with the VV10 nonlocal correlation functional is presented. The functional form is selected from more than 10{sup 10} choices carved out of a functional space of almost 10{sup 40} possibilities. Raw data come from training a vast number of candidate functional forms on a comprehensive training set of 1095 data points and testing the resulting fits on a comprehensive primary test set of 1153 data points. Functional forms are ranked based on their ability to reproduce the data in both the training and primary test sets with minimum empiricism, and filtered based on a set of physical constraints and an often-overlooked condition of satisfactory numerical precision with medium-sized integration grids. The resulting optimal functional form has 4 linear exchange parameters, 4 linear same-spin correlation parameters, and 4 linear opposite-spin correlation parameters, for a total of 12 fitted parameters. The final density functional, B97M-V, is further assessed on a secondary test set of 212 data points, applied to several large systems including the coronene dimer and water clusters, tested for the accurate prediction of intramolecular and intermolecular geometries, verified to have a readily attainable basis set limit, and checked for grid sensitivity. Compared to existing density functionals, B97M-V is remarkably accurate for non-bonded interactions and very satisfactory for thermochemical quantities such as atomization energies, but inherits the demonstrable limitations of existing local density functionals for barrier heights.
Life Sciences Data Archive (LSDA) in the Post-Shuttle Era
Fitts, Mary A.; Johnson-Throop, Kathy; Havelka, Jacque; Thomas, Diedre
2009-01-01
Now, more than ever before, NASA is realizing the value and importance of their intellectual assets. Principles of knowledge management, the systematic use and reuse of information/experience/expertise to achieve a specific goal, are being applied throughout the agency. LSDA is also applying these solutions, which rely on a combination of content and collaboration technologies, to enable research teams to create, capture, share, and harness knowledge to do the things they do well, even better. In the early days of spaceflight, space life sciences data were been collected and stored in numerous databases, formats, media-types and geographical locations. These data were largely unknown/unavailable to the research community. The Biomedical Informatics and Health Care Systems Branch of the Space Life Sciences Directorate at JSC and the Data Archive Project at ARC, with funding from the Human Research Program through the Exploration Medical Capability Element, are fulfilling these requirements through the systematic population of the Life Sciences Data Archive. This project constitutes a formal system for the acquisition, archival and distribution of data for HRP-related experiments and investigations. The general goal of the archive is to acquire, preserve, and distribute these data and be responsive to inquiries from the science communities.
Kowalczyk, Piotr; Brualla, Lorenzo; Gauden, Piotr A; Terzyk, Artur P
2009-10-28
We study the applicability of the semiclassical Feynman and Hibbs (FH) (second-order or fourth-order) effective potentials to the description of the thermodynamic properties of quantum fluids at finite temperatures. First, we use path integral Monte Carlo (PIMC) simulations to estimate the thermodynamic/static properties of our model quantum fluid, i.e. low-density 4He at 10 K. With PIMC we obtain the experimental equation of state, the single-particle mean kinetic energy, the single-particle density matrix and the single-particle momentum distribution of this system at low densities. We show that our PIMC results are in full agreement with experimental data obtained with deep inelastic neutron scattering at high momentum transfers (D. Colognesi, C. Andreani, R. Senesi, Europhys. Lett., 2000, 50, 202). As expected, in this region of the 4He phase diagram, quantum effects modify the width of the single-particle momentum distribution but do not alter its Gaussian shape. Knowing the exact values of density, pressure and single-particle mean kinetic energy for our model quantum fluid, we investigate the limitations of the semiclassical FH effective potentials. We show that commonly used 'short-time' approximations to the high-temperature density matrix due to Feynman and Hibbs can only be applied in a very limited range of the 4He phase diagram. We found that FH effective potentials reproduce the experimental densities of 4He at 10 K for Lambda/a < 0.45 (Lambda = 2.73 A denotes the thermal de Broglie wavelength, a = rho(-1/3) is the mean nearest-neighbor distance in the fluid and rho denotes fluid density). Moreover, semiclassical FH effective potentials are able to correctly predict the single-particle mean kinetic energy of 4He at 10 K in a very limited range of fluid densities, i.e.Lambda/a < 0.17. We show that the ad hoc application of the semiclassical FH effective potentials for the calculation of the thermodynamic properties of dense liquid-like para
Diestler, D J
2013-06-01
Intuition suggests that a molecular system in the electronic ground state Φ0 should exhibit an electronic flux density (EFD) in response to the motion of its nuclei. If that state is described by the Born-Oppenheimer approximation (BOA), however, a straightforward calculation of the EFD yields zero, since the electrons are in a stationary state, regardless of the state of the nuclear motion. Here an alternative pathway to a nonzero EFD from a knowledge of only the BOA ground-state wave function is proposed. Via perturbation theory a complete set of approximate vibronic eigenfunctions of the whole Hamiltonian is generated. If the complete non-BOA wave function is expressed in the basis of these vibronic eigenfunctions, the ground-state contribution to the EFD is found to involve a summation over excited states. Evaluation of this sum through the so-called "average excitation energy approximation" produces a nonzero EFD. An explicit formula for the EFD for the prototypical system, namely, oriented H2+ vibrating in the electronic ground state, is derived.
March, N. H.; Nagy, Á.
A fonnally exact integral equation theory for the exchange-only potential Vx(r) in density functional theory was recently set up by Howard and March [I.A. Howard, N.H. March, J. Chem. Phys. 119 (2003) 5789]. It involved a `closure' function P(r) satisfying the exact sum rule ∫ P(r) dr = 0. The simplest choice P(r) = 0 recovers then the approximation proposed by Della Sala and Görling [F. Della Sala, A. Görling, J. Chem. Phys. 115 (2001) 5718] and by Gritsenko and Baerends [O.V. Gritsenko, E.J. Baerends, Phys. Rev. A 64 (2001) 042506]. Here, refined choices of P(r) are proposed, the most direct being based on the KLI (Krieger-Li-Iafrate) approximation. A further choice given some attention is where P(r) involves frontier orbital properties. In particular, the introduction of the LUMO (lowest unoccupied molecular) orbital, along with the energy separation between HOMO (highest occupied molecular orbital) and LUMO levels, should prove a significant step beyond current approximations to the optimized potential method, all of which involve only single-particle occupied orbitals.
Energy Technology Data Exchange (ETDEWEB)
Badaeva, Ekaterina; Feng Yong; Gamelin, Daniel R; Li Xiaosong [Department of Chemistry, University of Washington, Seattle, WA 98195-1700 (United States)], E-mail: li@chem.washington.edu
2008-05-15
The electronic structures of pure and Co{sup 2+}-doped ZnO quantum dots (QDs) with sizes up to 300 atoms were investigated using three different density functional theory approximations: local spin density approximation (LSDA), gradient-corrected Perdew-Burke-Ernzerhof (PBE) and the hybrid PBE1 functionals with LANL2DZ pseudo-potential and associated basis set. Qualitative agreement among the three methods is found for the pure ZnO nanostructures, but only the hybrid functional reproduces the correct bandgap energies quantitatively. For Co{sup 2+}-doped ZnO QDs, both LSDA and PBE incorrectly model interactions between Co{sup 2+} d levels and the valence band of ZnO, which will strongly impair predictions of dopant-carrier magnetic exchange interactions based on such computational results. Experimental observations are reproduced well in calculations at the hybrid PBE1 level of theory, making this the method of choice for exploring the magnetism of transition metal ions in ZnO QDs computationally. The qualitative features of the Co{sup 2+} 3d levels do not change appreciably with changes in cluster size over the range examined, leading to size-dependent dopant-band edge energy differences. The results presented here thus provide an experimentally calibrated framework for future ab initio descriptions of dopant-carrier and dopant-dopant magnetic exchange interactions in diluted magnetic semiconductors (DMS) nanocrystals.
Bozkaya, Uğur; Sherrill, C David
2016-05-07
An efficient implementation is presented for analytic gradients of the coupled-cluster singles and doubles (CCSD) method with the density-fitting approximation, denoted DF-CCSD. Frozen core terms are also included. When applied to a set of alkanes, the DF-CCSD analytic gradients are significantly accelerated compared to conventional CCSD for larger molecules. The efficiency of our DF-CCSD algorithm arises from the acceleration of several different terms, which are designated as the "gradient terms": computation of particle density matrices (PDMs), generalized Fock-matrix (GFM), solution of the Z-vector equation, formation of the relaxed PDMs and GFM, back-transformation of PDMs and GFM to the atomic orbital (AO) basis, and evaluation of gradients in the AO basis. For the largest member of the alkane set (C10H22), the computational times for the gradient terms (with the cc-pVTZ basis set) are 2582.6 (CCSD) and 310.7 (DF-CCSD) min, respectively, a speed up of more than 8-folds. For gradient related terms, the DF approach avoids the usage of four-index electron repulsion integrals. Based on our previous study [U. Bozkaya, J. Chem. Phys. 141, 124108 (2014)], our formalism completely avoids construction or storage of the 4-index two-particle density matrix (TPDM), using instead 2- and 3-index TPDMs. The DF approach introduces negligible errors for equilibrium bond lengths and harmonic vibrational frequencies.
Śmiga, Szymon; Fabiano, Eduardo; Constantin, Lucian A; Della Sala, Fabio
2017-02-14
The development of semilocal models for the kinetic energy density (KED) is an important topic in density functional theory (DFT). This is especially true for subsystem DFT, where these models are necessary to construct the required non-additive embedding contributions. In particular, these models can also be efficiently employed to replace the exact KED in meta-Generalized Gradient Approximation (meta-GGA) exchange-correlation functionals allowing to extend the subsystem DFT applicability to the meta-GGA level of theory. Here, we present a two-dimensional scan of semilocal KED models as linear functionals of the reduced gradient and of the reduced Laplacian, for atoms and weakly bound molecular systems. We find that several models can perform well but in any case the Laplacian contribution is extremely important to model the local features of the KED. Indeed a simple model constructed as the sum of Thomas-Fermi KED and 1/6 of the Laplacian of the density yields the best accuracy for atoms and weakly bound molecular systems. These KED models are tested within subsystem DFT with various meta-GGA exchange-correlation functionals for non-bonded systems, showing a good accuracy of the method.
Malheiro, Carine; Mendiboure, Bruno; Plantier, Frédéric; Blas, Felipe J; Miqueu, Christelle
2014-04-07
As a first step of an ongoing study of thermodynamic properties and adsorption of complex fluids in confined media, we present a new theoretical description for spherical monomers using the Statistical Associating Fluid Theory for potential of Variable Range (SAFT-VR) and a Non-Local Density Functional Theory (NLDFT) with Weighted Density Approximations (WDA). The well-known Modified Fundamental Measure Theory is used to describe the inhomogeneous hard-sphere contribution as a reference for the monomer and two WDA approaches are developed for the dispersive terms from the high-temperature Barker and Henderson perturbation expansion. The first approach extends the dispersive contributions using the scalar and vector weighted densities introduced in the Fundamental Measure Theory (FMT) and the second one uses a coarse-grained (CG) approach with a unique weighted density. To test the accuracy of this new NLDFT/SAFT-VR coupling, the two versions of the theoretical model are compared with Grand Canonical Monte Carlo (GCMC) molecular simulations using the same molecular model. Only the version with the "CG" approach for the dispersive terms provides results in excellent agreement with GCMC calculations in a wide range of conditions while the "FMT" extension version gives a good representation solely at low pressures. Hence, the "CG" version of the theoretical model is used to reproduce methane adsorption isotherms in a Carbon Molecular Sieve and compared with experimental data after a characterization of the material. The whole results show an excellent agreement between modeling and experiments. Thus, through a complete and consistent comparison both with molecular simulations and with experimental data, the NLDFT/SAFT-VR theory has been validated for the description of monomers.
Malheiro, Carine; Mendiboure, Bruno; Plantier, Frédéric; Blas, Felipe J.; Miqueu, Christelle
2014-04-01
As a first step of an ongoing study of thermodynamic properties and adsorption of complex fluids in confined media, we present a new theoretical description for spherical monomers using the Statistical Associating Fluid Theory for potential of Variable Range (SAFT-VR) and a Non-Local Density Functional Theory (NLDFT) with Weighted Density Approximations (WDA). The well-known Modified Fundamental Measure Theory is used to describe the inhomogeneous hard-sphere contribution as a reference for the monomer and two WDA approaches are developed for the dispersive terms from the high-temperature Barker and Henderson perturbation expansion. The first approach extends the dispersive contributions using the scalar and vector weighted densities introduced in the Fundamental Measure Theory (FMT) and the second one uses a coarse-grained (CG) approach with a unique weighted density. To test the accuracy of this new NLDFT/SAFT-VR coupling, the two versions of the theoretical model are compared with Grand Canonical Monte Carlo (GCMC) molecular simulations using the same molecular model. Only the version with the "CG" approach for the dispersive terms provides results in excellent agreement with GCMC calculations in a wide range of conditions while the "FMT" extension version gives a good representation solely at low pressures. Hence, the "CG" version of the theoretical model is used to reproduce methane adsorption isotherms in a Carbon Molecular Sieve and compared with experimental data after a characterization of the material. The whole results show an excellent agreement between modeling and experiments. Thus, through a complete and consistent comparison both with molecular simulations and with experimental data, the NLDFT/SAFT-VR theory has been validated for the description of monomers.
Gritsenko, O. V.; Rubio, A.; Balbás, L. C.; Alonso, J. A.
1993-03-01
The model Coulomb pair-correlation functions proposed several years ago by Gritsenko, Bagaturyants, Kazansky, and Zhidomirov are incorporated into the self-consistent local-density approximation (LDA) scheme for electronic systems. Different correlation functions satisfying well-established local boundary conditions and integral conditions have been tested by performing LDA calculations for closed-shell atoms. Those correlation functions contain a single parameter which can be optimized by fitting the atomic correlation energies to empirical data. In this way, a single (universal) value of the parameter is found to give a very good fit for all the atoms studied. The results provide a substantial improvement of calculated correlation energies as compared to the usual LDA functionals and the scheme should be useful for molecular and cluster calculations.
Hartley, Madeline K; Vine, Seanna; Walsh, Elizabeth; Avrantinis, Sara; Daub, G William; Cave, Robert J
2016-03-03
We investigate several representative density functional theory approaches for the calculation of relative activation energies and free energies of a set of model pericyclic reactions, some of which have been studied experimentally. In particular, we use a standard hybrid functional (B3LYP), the same hybrid functional augmented with a basis set superposition error and dispersion correction, a meta-hybrid functional developed to treat transition states and weak interactions (M06-2X), and the recently implemented random phase approximation (RPA) based on Kohn-Sham orbitals from conventional density functional theory by Furche and co-workers. We apply these methods to calculate relative activation energies and estimated free energies for the amide acetal Claisen rearrangement. We focus on relative activation energies to assess the effects of steric and weak interactions in the various methods and compare with experiment where possible. We also discuss the advantages of using this set of reactions as a test bed for the comparison of treatments of weak interactions. We conclude that all methods yield similar trends in relative reactivity, but the RPA yields results in best agreement with the experimental values.
König, Carolin; Schlüter, Nicolas; Neugebauer, Johannes
2013-01-01
In subsystem time-dependent density functional theory (TDDFT) [J. Neugebauer, J. Chem. Phys. 126, 134116 (2007), 10.1063/1.2713754] localized excitations are used to calculate delocalized excitations in large chromophore aggregates. We have extended this formalism to allow for the Tamm-Dancoff approximation (TDA). The resulting response equations have a form similar to a perturbative configuration interaction singles (CIS) approach. Thus, the inter-subsystem matrix elements in subsystem TDA can, in contrast to the full subsystem-TDDFT case, directly be interpreted as exciton coupling matrix elements. Here, we present the underlying theory of subsystem TDDFT within the TDA as well as first applications. Since for some classes of pigments, such as linear polyenes and carotenoids, TDA has been reported to perform better than full TDDFT, we also report applications of this formalism to exciton couplings in dimers of such pigments and in mixed bacteriochlorophyll-carotenoid systems. The improved description of the exciton couplings can be traced back to a more balanced description of the involved local excitations.
Liu, Jie; Herbert, John M.
2015-07-01
A novel formulation of time-dependent density functional theory (TDDFT) is derived, based on non-orthogonal, absolutely-localized molecular orbitals (ALMOs). We call this approach TDDFT(MI), in reference to ALMO-based methods for describing molecular interactions (MI) that have been developed for ground-state applications. TDDFT(MI) is intended for efficient excited-state calculations in systems composed of multiple, weakly interacting chromophores. The efficiency is based upon (1) a local excitation approximation; (2) monomer-based, singly-excited basis states; (3) an efficient localization procedure; and (4) a one-step Davidson method to solve the TDDFT(MI) working equation. We apply this methodology to study molecular dimers, water clusters, solvated chromophores, and aggregates of naphthalene diimide that form the building blocks of self-assembling organic nanotubes. Absolute errors of 0.1-0.3 eV with respect to supersystem methods are achievable for these systems, especially for cases involving an excited chromophore that is weakly coupled to several explicit solvent molecules. Excited-state calculations in an aggregate of nine naphthalene diimide monomers are ˜40 times faster than traditional TDDFT calculations.
DEFF Research Database (Denmark)
Marchukov, O. V.; Eriksen, E. H.; Midtgaard, J. M.
2016-01-01
-trivial geometric factors that depend solely on the geometry of the confinement through the single-particle eigenstates of the external potential. To obtain accurate effective Hamiltonians to describe such systems one needs to be able to compute these geometric factors with high precision which is difficult due...... to the computational complexity of the high-dimensional integrals involved. An approach using the local density approximation would therefore be a most welcome approximation due to its simplicity. Here we assess the accuracy of the local density approximation by going beyond the simple harmonic oscillator that has...
Institute of Scientific and Technical Information of China (English)
谭明秋; 陶向明
2001-01-01
We report on a self-consistent full-potential linear muffin tin orbital band-structure calculation for the heavy fermion (HF) compound LiV2O4. It is found that a stable local spin density approximation solution for LiV2O4 is lower in total energy than the local density approximation calculation. We speculate that the mechanism responsible for HF properties in LiV2O4 might be of spin fluctuation type and is different from the Kondo mechanism in conventional 4f and 5f HF compounds.
DEFF Research Database (Denmark)
Senjean, Bruno; Knecht, Stefan; Jensen, Hans Jørgen Aa
2015-01-01
Gross-Oliveira-Kohn density-functional theory (GOK-DFT) for ensembles is, in principle, very attractive but has been hard to use in practice. A practical model based on GOK-DFT for the calculation of electronic excitation energies is discussed. The model relies on two modifications of GOK-DFT: us...
Smith, J. C.; Pribram-Jones, A.; Burke, K.
2016-06-01
Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard dimer, we calculate the exact many-body energies and the exact Mermin-Kohn-Sham functionals for this system and extract the exact XC free energy. For moderate temperatures and weak correlation, we find this approximation to be excellent. We extract various exact free-energy correlation components and the exact adiabatic connection formula.
Stainback, P. C.
1986-01-01
There is a renewed interest in hot wire anemometry at transonic speeds. Recent results were published which indicate that at transonic speeds a heated wire is sensitive only to mass flow and total temperature, results similar to those obtained for supersonic flows. Other results were obtained to show that the sensitivity is a function of velocity, density, and total temperature, results in agreement with many of those obtained in the 1950s. An analysis of anemometry results was made to evaluate possible errors when various assumptions were made concerning the sensitivity of a heated wire to fluid flow variables.
Peng, Degao; van Aggelen, Helen; Steinmann, Stephan; Yang, Yang; Yang, Weitao; Duke University Team
2014-03-01
The particle-particle random-phase approximation (pp-RPA) recently attracts extensive interests in quantum chemistry recently. Pp-RPA is a versatile model to calculate ground-state correlation energies, and double ionization potential/double electron affinity. We inspect particle-particle random-phase approximation in different perspectives to further understand its theoretical fundamentals. Viewed as summation of all ladder diagrams, the pp-RPA correlation energy is proved to be analytically equivalent to the ladder coupled-cluster doubles (ladder-CCD) theory. With this equivalence, we can make use of various well-established coupled-cluster techniques to study pp-RPA. Furthermore, we establish linear-response time-dependent density-functional theory with pairing fields (TDDFT-PF), where pp-RPA can be interpreted as the mean-field approximation to a general theory. TDDFT-PF is closely related to the density-functional theory of superconductors, but is applied to normal systems to capture exact N plus/minus 2 excitations. In the linear-response regime, both the adiabatic and non-adiabatic TDDFT-PF equations are established. This sets the fundamentals for further density-functional developments aiming for pp-RPA. These theoretical perspectives will be very helpful for future study.
Gritsenko, O V; Mentel, Ł M; Baerends, E J
2016-05-28
In spite of the high quality of exchange-correlation energies Exc obtained with the generalized gradient approximations (GGAs) of density functional theory, their xc potentials vxc are strongly deficient, yielding upshifts of ca. 5 eV in the orbital energy spectrum (in the order of 50% of high-lying valence orbital energies). The GGAs share this deficiency with the local density approximation (LDA). We argue that this error is not caused by the incorrect long-range asymptotics of vxc or by self-interaction error. It arises from incorrect density dependencies of LDA and GGA exchange functionals leading to incorrect (too repulsive) functional derivatives (i.e., response parts of the potentials). The vxc potential is partitioned into the potential of the xc hole vxchole (twice the xc energy density ϵxc), which determines Exc, and the response potential vresp, which does not contribute to Exc explicitly. The substantial upshift of LDA/GGA orbital energies is due to a too repulsive LDA exchange response potential vxresp (LDA) in the bulk region. Retaining the LDA exchange hole potential plus the B88 gradient correction to it but replacing the response parts of these potentials by the model orbital-dependent response potential vxresp (GLLB) of Gritsenko et al. [Phys. Rev. A 51, 1944 (1995)], which has the proper step-wise form, improves the orbital energies by more than an order of magnitude. Examples are given for the prototype molecules: dihydrogen, dinitrogen, carbon monoxide, ethylene, formaldehyde, and formic acid.
Rüger, Robert; Heine, Thomas; Visscher, Lucas
2016-01-01
We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) 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 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 time-dependent density functional theory (TD-DFT) calculations. Errors in vertical excitation energies are reduced by a factor of two compared to TD-DFTB.
Luenser, Arne; Kussmann, Jörg; Ochsenfeld, Christian
2016-09-01
We present a (sub)linear-scaling algorithm to determine indirect nuclear spin-spin coupling constants at the Hartree-Fock and Kohn-Sham density functional levels of theory. Employing efficient integral algorithms and sparse algebra routines, an overall (sub)linear scaling behavior can be obtained for systems with a non-vanishing HOMO-LUMO gap. Calculations on systems with over 1000 atoms and 20 000 basis functions illustrate the performance and accuracy of our reference implementation. Specifically, we demonstrate that linear algebra dominates the runtime of conventional algorithms for 10 000 basis functions and above. Attainable speedups of our method exceed 6 × in total runtime and 10 × in the linear algebra steps for the tested systems. Furthermore, a convergence study of spin-spin couplings of an aminopyrazole peptide upon inclusion of the water environment is presented: using the new method it is shown that large solvent spheres are necessary to converge spin-spin coupling values.
Luenser, Arne; Kussmann, Jörg; Ochsenfeld, Christian
2016-09-28
We present a (sub)linear-scaling algorithm to determine indirect nuclear spin-spin coupling constants at the Hartree-Fock and Kohn-Sham density functional levels of theory. Employing efficient integral algorithms and sparse algebra routines, an overall (sub)linear scaling behavior can be obtained for systems with a non-vanishing HOMO-LUMO gap. Calculations on systems with over 1000 atoms and 20 000 basis functions illustrate the performance and accuracy of our reference implementation. Specifically, we demonstrate that linear algebra dominates the runtime of conventional algorithms for 10 000 basis functions and above. Attainable speedups of our method exceed 6 × in total runtime and 10 × in the linear algebra steps for the tested systems. Furthermore, a convergence study of spin-spin couplings of an aminopyrazole peptide upon inclusion of the water environment is presented: using the new method it is shown that large solvent spheres are necessary to converge spin-spin coupling values.
Armstrong, Robert A.
2008-10-01
Pasciak and Gavis were first to propose a model of nutrient uptake that includes both physical transport by diffusion and active biological transport across the cell membrane. While the Pasciak-Gavis model is not complicated mathematically (it can be expressed in closed form as a quadratic equation), its parameters are not so easily interpretable biologically as are the parameters of the Michaelis-Menten uptake model; this lack of transparency is probably the main reason the Pasciak-Gavis model has not been adopted by ecologically oriented modelers. Here I derive a Michaelis-like approximation to the Pasciak-Gavis model, and show how the parameters of the latter map to those of the Michaelis-like model. The derived approximation differs from a pure Michaelis-Menten model in a subtle but potentially critical way: in a pure Michaelis-Menten model, the half-saturation constant for nutrient uptake is independent of the density of transporter (or "porter") proteins on the cell surface, while in the Pasciak-Gavis model and its Michaelis-like approximation, the half-saturation constant does depend on the density of porter proteins. The Pasciak-Gavis model predicts a unique relationship between cell size, nutrient concentration in the medium, the half-saturation constant of porter-limited nutrient uptake, and the resulting rate of uptake; the Michaelis-like approximation preserves the most important feature of that relationship, the size at which porter limitation gives way to diffusion limitation. Finally I discuss the implications for community structure that are implied by the Pasciak-Gavis model and its Michaelis-like approximation.
Avgin, I.; Boukahil, A.; Huber, D. L.
2015-11-01
Using the coherent potential approximation, we investigate the optical absorption and the density of states of Frenkel exciton systems on simple, body centered, and face centered cubic lattices with nearest-neighbor interactions and a Gaussian distribution of transition frequencies (i.e. Gaussian diagonal disorder). The analysis is based on an elliptic integral approach with a variety of variances. The results for the simple cubic lattice are in good agreement with the finite array calculations of Schreiber and Toyozawa. Our findings suggest that the coherent potential approximation can be useful in interpreting the optical properties of cubic crystals where the optically excited states are Frenkel excitons with the dominant interactions limited to nearest-neighbors.
Energy Technology Data Exchange (ETDEWEB)
Avgin, I. [Department of Electrical and Electronics Engineering, Ege University, Bornova 35100, Izmir (Turkey); Boukahil, A. [Physics Department, University of Wisconsin-Whitewater, Whitewater, WI 53190 (United States); Huber, D.L., E-mail: dhuber@src.wisc.edu [Physics Department, University of Wisconsin-Madison, Madison, WI 53706 (United States)
2015-11-15
Using the coherent potential approximation, we investigate the optical absorption and the density of states of Frenkel exciton systems on simple, body centered, and face centered cubic lattices with nearest-neighbor interactions and a Gaussian distribution of transition frequencies (i.e. Gaussian diagonal disorder). The analysis is based on an elliptic integral approach with a variety of variances. The results for the simple cubic lattice are in good agreement with the finite array calculations of Schreiber and Toyozawa. Our findings suggest that the coherent potential approximation can be useful in interpreting the optical properties of cubic crystals where the optically excited states are Frenkel excitons with the dominant interactions limited to nearest-neighbors.
Gritsenko, O. V.; Mentel, Ł. M.; Baerends, E. J.
2016-05-01
In spite of the high quality of exchange-correlation energies Exc obtained with the generalized gradient approximations (GGAs) of density functional theory, their xc potentials vxc are strongly deficient, yielding upshifts of ca. 5 eV in the orbital energy spectrum (in the order of 50% of high-lying valence orbital energies). The GGAs share this deficiency with the local density approximation (LDA). We argue that this error is not caused by the incorrect long-range asymptotics of vxc or by self-interaction error. It arises from incorrect density dependencies of LDA and GGA exchange functionals leading to incorrect (too repulsive) functional derivatives (i.e., response parts of the potentials). The vxc potential is partitioned into the potential of the xc hole vxchole (twice the xc energy density ɛxc), which determines Exc, and the response potential vresp, which does not contribute to Exc explicitly. The substantial upshift of LDA/GGA orbital energies is due to a too repulsive LDA exchange response potential vxresp L D A in the bulk region. Retaining the LDA exchange hole potential plus the B88 gradient correction to it but replacing the response parts of these potentials by the model orbital-dependent response potential vxresp G L L B of Gritsenko et al. [Phys. Rev. A 51, 1944 (1995)], which has the proper step-wise form, improves the orbital energies by more than an order of magnitude. Examples are given for the prototype molecules: dihydrogen, dinitrogen, carbon monoxide, ethylene, formaldehyde, and formic acid.
Sato, Shunsuke A.; Taniguchi, Yasutaka; Shinohara, Yasushi; Yabana, Kazuhiro
2015-12-01
We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.
Energy Technology Data Exchange (ETDEWEB)
Sato, Shunsuke A. [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Taniguchi, Yasutaka [Center for Computational Science, University of Tsukuba, Tsukuba 305-8571 (Japan); Department of Medical and General Sciences, Nihon Institute of Medical Science, 1276 Shimogawara, Moroyama-Machi, Iruma-Gun, Saitama 350-0435 (Japan); Shinohara, Yasushi [Max Planck Institute of Microstructure Physics, 06120 Halle (Germany); Yabana, Kazuhiro [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Center for Computational Science, University of Tsukuba, Tsukuba 305-8571 (Japan)
2015-12-14
We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.
Heid, Rolf; Bohnen, Klaus-Peter; Zeyher, Roland; Manske, Dirk
2008-04-04
Using the local density approximation and a realistic phonon spectrum we determine the momentum and frequency dependence of alpha(2)F(k,omega) in YBa(2)Cu(3)O(7) for the bonding, antibonding, and chain band. The resulting self-energy Sigma is rather small near the Fermi surface. For instance, for the antibonding band the maximum of ReSigma as a function of frequency is about 7 meV at the nodal point in the normal state and the ratio of bare and renormalized Fermi velocities is 1.18. These values are a factor of 3-5 too small compared to the experiment showing that only a small part of Sigma can be attributed to phonons. Furthermore, the frequency dependence of the renormalization factor Z(k,omega) is smooth and has no anomalies at the observed kink frequencies which means that phonons cannot produce well-pronounced kinks in stoichiometric YBa(2)Cu()3)O(7), at least, within the local density approximation.
Institute of Scientific and Technical Information of China (English)
Shao Qing-Yi; Zhang Juan
2011-01-01
In vapour deposition,single atoms(adatoms)on the substrate surface are the main source of growth.The change in its density plays a decisive role in the growth of thin films and quantum size islands.In the nucleation and cluster coalescence stages of vapour deposition,the growth of stable clusters occurs on the substrate surface covered by stable clusters.Nucleation occurs in the non-covered part,while the total area covered by stable clusters on the substrate surface will gradually increase.Carefully taking into account the coverage effect,a revised single atom density rate equation is given for the famous and widely used thin-film rate equation theory,but the work of solving the revised equation has not been done.In this paper,we solve the equation and obtain the single-atom density and capture number by using a uniform depletion approximation.We determine that the single atom density is much lower than that evaluated from the single atom density rate equation in the traditional rate equation theory when the stable cluster coverage fraction is large,and it goes down very fast with an increase in the coverage fraction.The revised equation gives a higher value for the 'average' capture number than the present equation. It also increases with increasing coverage.That makes the preparation of single crystalline thin film materials difficult and the size control of quantum size islands complicated.We also discuss the effect of the revision on coalescence and the number of stable clusters in vapour deposition.
Mohammadpour, Mozhdeh; Jamshidi, Zahra
2016-05-01
The prospect of challenges in reproducing and interpretation of resonance Raman properties of molecules interacting with metal clusters has prompted the present research initiative. Resonance Raman spectra based on the time-dependent gradient approximation are examined in the framework of density functional theory using different methods for representing the exchange-correlation functional. In this work the performance of different XC functionals in the prediction of ground state properties, excitation state energies, and gradients are compared and discussed. Resonance Raman properties based on time-dependent gradient approximation for the strongly low-lying charge transfer states are calculated and compared for different methods. We draw the following conclusions: (1) for calculating the binding energy and ground state geometry, dispersion-corrected functionals give the best performance in comparison to ab initio calculations, (2) GGA and meta GGA functionals give good accuracy in calculating vibrational frequencies, (3) excited state energies determined by hybrid and range-separated hybrid functionals are in good agreement with EOM-CCSD calculations, and (4) in calculating resonance Raman properties GGA functionals give good and reasonable performance in comparison to the experiment; however, calculating the excited state gradient by using the hybrid functional on the hessian of GGA improves the results of the hybrid functional significantly. Finally, we conclude that the agreement of charge-transfer surface enhanced resonance Raman spectra with experiment is improved significantly by using the excited state gradient approximation.
Laricchia, S; Fabiano, E; Della Sala, F
2014-01-01
We test Laplacian-level meta-generalized gradient approximation (meta-GGA) non-interacting kinetic energy functionals based on the fourth-order gradient expansion (GE4). We consider several well known Laplacian-level meta-GGAs from literature (bare GE4, modified GE4, and the MGGA functional of Perdew and Constantin [Phys. Rev. B \\textbf{75},155109 (2007)]), as well as two newly designed Laplacian-level kinetic energy functionals (named L0.4 and L0.6). First, a general assessment of the different functionals is performed, testing them for model systems (one-electron densities, Hooke's atom and different jellium systems), atomic and molecular kinetic energies as well as for their behavior with respect to density-scaling transformations. Finally, we assess, for the first time, the performance of the different functionals for Subsystem Density Functional Theory (DFT) calculations on non-covalently interacting systems. We find that the different Laplacian-level meta-GGA kinetic functionals may improve the descript...
Shedge, Sapana V; Carmona-Espíndola, Javier; Pal, Sourav; Köster, Andreas M
2010-02-18
We present a theoretical study of the polarizabilities of free and disubstituted azoarenes employing auxiliary density perturbation theory (ADPT) and the noniterative approximation to the coupled perturbed Kohn-Sham (NIA-CPKS) method. Both methods are noniterative but use different approaches to obtain the perturbed density matrix. NIA-CPKS is different from the conventional CPKS approach in that the perturbed Kohn-Sham matrix is obtained numerically, thereby yielding a single-step solution to CPKS. ADPT is an alternative approach to the analytical CPKS method in the framework of the auxiliary density functional theory. It is shown that the polarizabilities obtained using these two methods are in good agreement with each other. Comparisons are made for disubstituted azoarenes, which give support to the push-pull mechanism. Both methods reproduce the same trend for polarizabilities because of the substitution pattern of the azoarene moiety. Our results are consistent with the standard organic chemistry "activating/deactivating" sequence. We present the polarizabilities of the above molecules calculated with three different exchange-correlation functionals and two different auxiliary function sets. The computational advantages of both methods are also discussed.
Laricchia, Savio; Constantin, Lucian A; Fabiano, Eduardo; Della Sala, Fabio
2014-01-14
We tested Laplacian-level meta-generalized gradient approximation (meta-GGA) noninteracting kinetic energy functionals based on the fourth-order gradient expansion (GE4). We considered several well-known Laplacian-level meta-GGAs from the literature (bare GE4, modified GE4, and the MGGA functional of Perdew and Constantin (Phys. Rev. B 2007,75, 155109)), as well as two newly designed Laplacian-level kinetic energy functionals (L0.4 and L0.6). First, a general assessment of the different functionals is performed to test them for model systems (one-electron densities, Hooke's atom, and different jellium systems) and atomic and molecular kinetic energies as well as for their behavior with respect to density-scaling transformations. Finally, we assessed, for the first time, the performance of the different functionals for subsystem density functional theory (DFT) calculations on noncovalently interacting systems. We found that the different Laplacian-level meta-GGA kinetic functionals may improve the description of different properties of electronic systems, but no clear overall advantage is found over the best GGA functionals. Concerning the subsystem DFT calculations, the here-proposed L0.4 and L0.6 kinetic energy functionals are competitive with state-of-the-art GGAs, whereas all other Laplacian-level functionals fail badly. The performance of the Laplacian-level functionals is rationalized thanks to a two-dimensional reduced-gradient and reduced-Laplacian decomposition of the nonadditive kinetic energy density.
Zuehlsdorff, Tim J; Payne, Mike C; Haynes, Peter D
2015-01-01
We present a solution of the full TDDFT eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying on the simplifying Tamm-Dancoff approximation (TDA). The implementation relies on representing the occupied and unoccupied subspace with two different sets of in situ optimised localised functions, yielding a very compact and efficient representation of the transition density matrix of the excitation with the accuracy associated with a systematic basis set. The TDDFT eigenvalue equation is solved using a preconditioned conjugate-gradients algorithm that is very memory-efficient. The algorithm is validated on a test molecule and a good agreement with results obtained from standard quantum chemistry packages is found, with the preconditioner yielding a significant improvement in convergence rates. The method developed in this work is then used to reproduce experimental results of the absorption spectrum of bacteriochlorophyll (BChl) i...
Energy Technology Data Exchange (ETDEWEB)
Zuehlsdorff, T. J., E-mail: tjz21@cam.ac.uk; Payne, M. C. [Cavendish Laboratory, J. J. Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Hine, N. D. M. [Department of Physics, University of Warwick, Coventry CV4 7AL (United Kingdom); Haynes, P. D. [Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom)
2015-11-28
We present a solution of the full time-dependent density-functional theory (TDDFT) eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying on the simplifying Tamm-Dancoff approximation (TDA). The implementation relies on representing the occupied and unoccupied subspaces with two different sets of in situ optimised localised functions, yielding a very compact and efficient representation of the transition density matrix of the excitation with the accuracy associated with a systematic basis set. The TDDFT eigenvalue equation is solved using a preconditioned conjugate gradient algorithm that is very memory-efficient. The algorithm is validated on a small test molecule and a good agreement with results obtained from standard quantum chemistry packages is found, with the preconditioner yielding a significant improvement in convergence rates. The method developed in this work is then used to reproduce experimental results of the absorption spectrum of bacteriochlorophyll in an organic solvent, where it is demonstrated that the TDA fails to reproduce the main features of the low energy spectrum, while the full TDDFT equation yields results in good qualitative agreement with experimental data. Furthermore, the need for explicitly including parts of the solvent into the TDDFT calculations is highlighted, making the treatment of large system sizes necessary that are well within reach of the capabilities of the algorithm introduced here. Finally, the linear-scaling properties of the algorithm are demonstrated by computing the lowest excitation energy of bacteriochlorophyll in solution. The largest systems considered in this work are of the same order of magnitude as a variety of widely studied pigment-protein complexes, opening up the possibility of studying their properties without having to resort to any semiclassical approximations to parts of the protein environment.
Zuehlsdorff, T. J.; Hine, N. D. M.; Payne, M. C.; Haynes, P. D.
2015-11-01
We present a solution of the full time-dependent density-functional theory (TDDFT) eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying on the simplifying Tamm-Dancoff approximation (TDA). The implementation relies on representing the occupied and unoccupied subspaces with two different sets of in situ optimised localised functions, yielding a very compact and efficient representation of the transition density matrix of the excitation with the accuracy associated with a systematic basis set. The TDDFT eigenvalue equation is solved using a preconditioned conjugate gradient algorithm that is very memory-efficient. The algorithm is validated on a small test molecule and a good agreement with results obtained from standard quantum chemistry packages is found, with the preconditioner yielding a significant improvement in convergence rates. The method developed in this work is then used to reproduce experimental results of the absorption spectrum of bacteriochlorophyll in an organic solvent, where it is demonstrated that the TDA fails to reproduce the main features of the low energy spectrum, while the full TDDFT equation yields results in good qualitative agreement with experimental data. Furthermore, the need for explicitly including parts of the solvent into the TDDFT calculations is highlighted, making the treatment of large system sizes necessary that are well within reach of the capabilities of the algorithm introduced here. Finally, the linear-scaling properties of the algorithm are demonstrated by computing the lowest excitation energy of bacteriochlorophyll in solution. The largest systems considered in this work are of the same order of magnitude as a variety of widely studied pigment-protein complexes, opening up the possibility of studying their properties without having to resort to any semiclassical approximations to parts of the protein environment.
Energy Technology Data Exchange (ETDEWEB)
Mizutani, U; Inukai, M; Sato, H; Zijlstra, E S; Lin, Q
2014-05-16
There are three key electronic parameters in elucidating the physics behind the Hume–Rothery electron concentration rule: the square of the Fermi diameter (2kF)2, the square of the critical reciprocal lattice vector and the electron concentration parameter or the number of itinerant electrons per atom e/a. We have reliably determined these three parameters for 10 Rhombic Triacontahedron-type 2/1–2/1–2/1 (N = 680) and 1/1–1/1–1/1 (N = 160–162) approximants by making full use of the full-potential linearized augmented plane wave-Fourier band calculations based on all-electron density-functional theory. We revealed that the 2/1–2/1–2/1 approximants Al13Mg27Zn45 and Na27Au27Ga31 belong to two different sub-groups classified in terms of equal to 126 and 109 and could explain why they take different e/a values of 2.13 and 1.76, respectively. Among eight 1/1–1/1–1/1 approximants Al3Mg4Zn3, Al9Mg8Ag3, Al21Li13Cu6, Ga21Li13Cu6, Na26Au24Ga30, Na26Au37Ge18, Na26Au37Sn18 and Na26Cd40Pb6, the first two, the second two and the last four compounds were classified into three sub-groups with = 50, 46 and 42; and were claimed to obey the e/a = 2.30, 2.10–2.15 and 1.70–1.80 rules, respectively.
Mizutani, U.; Inukai, M.; Sato, H.; Zijlstra, E. S.; Lin, Q.
2014-08-01
There are three key electronic parameters in elucidating the physics behind the Hume-Rothery electron concentration rule: the square of the Fermi diameter (2kF)2, the square of the critical reciprocal lattice vector ? and the electron concentration parameter or the number of itinerant electrons per atom e/a. We have reliably determined these three parameters for 10 Rhombic Triacontahedron-type 2/1-2/1-2/1 (N = 680) and 1/1-1/1-1/1 (N = 160-162) approximants by making full use of the full-potential linearized augmented plane wave-Fourier band calculations based on all-electron density-functional theory. We revealed that the 2/1-2/1-2/1 approximants Al13Mg27Zn45 and Na27Au27Ga31 belong to two different sub-groups classified in terms of ? equal to 126 and 109 and could explain why they take different e/a values of 2.13 and 1.76, respectively. Among eight 1/1-1/1-1/1 approximants Al3Mg4Zn3, Al9Mg8Ag3, Al21Li13Cu6, Ga21Li13Cu6, Na26Au24Ga30, Na26Au37Ge18, Na26Au37Sn18 and Na26Cd40Pb6, the first two, the second two and the last four compounds were classified into three sub-groups with ? = 50, 46 and 42; and were claimed to obey the e/a = 2.30, 2.10-2.15 and 1.70-1.80 rules, respectively.
Electronic structure of PrBa2Cu3O7 within LSDA+U: Different self-consistent solutions
Directory of Open Access Journals (Sweden)
M R Mohammadizadeh
2009-08-01
Full Text Available Based on the density functional theory and using the full-potential linearized augmented-plane-waves method the electronic structure of PrBa2Cu3O7 (Pr123 system was calculated. The rotationally invariant local spin density approximation plus Hubbard parameter U was employed for Pr(4f orbitals. One self-consistent solution more stable than the previous solution, which has been proposed by Liechtenstein and Mazin (LM, was found. In contrast to the LM solution, it can explain the results of the 17O NMR spectroscopy study of nonsuperconducting Pr123 samples. This new solution favors the suggestion that the pure Pr123 samples should be intrinsically superconductor and metal similar to the other RBa2Cu3O7 (R=Y or a rare earth element samples. The imperfections cause the superconducting holes are transferred to the nonsuperconducting hole states around the high-symmetry (π/a, π/b, kz line in the Brillouin zone and so, superconductivity is suppressed in the conventional samples. It predicts that the superconducting 2pσ holes in the O2 sites of nonsuperconducting Pr123 samples should be depleted and the ones in the O3 sites should be almost unchanged .
Electronic and optical properties of Praseodymium trifluoride
Energy Technology Data Exchange (ETDEWEB)
Saini, Sapan Mohan, E-mail: smsaini.phy@nitrr.ac.in [Department of Physics, National Institute of Technology, Raipur-492010, (CG) (India)
2014-10-24
We report the role of f- states on electronic and optical properties of Praseodymium trifluoride (PrF{sub 3}) compound. Full potential linearized augmented plane wave (FPLAPW) method with the inclusion of spin orbit coupling has been used. We employed the local spin density approximation (LSDA) and Coulomb-corrected local spin density approximation (LSDA+U). LSDA+U is known for treating the highly correlated 4f electrons properly. Our theoretical investigation shows that LSDA+U approximation reproduce the correct insulating ground state of PrF{sub 3}. On the other hand there is no significant difference of reflectivity calculated by LSDA and LSDA+U. We find that the reflectivity for PrF{sub 3} compound stays low till around 7 eV which is consistent with their large energy gaps. Our calculated reflectivity compares well with the experimental data. The results are analyzed in the light of transitions involved.
Mijnarends, P. E.; Kaprzyk, S.; Barbiellini, B.; Li, Yinwan; Mitchell, J. F.; Montano, P. A.; Bansil, A.
2007-01-01
We have carried out first principles, all-electron computations of the magnetic momentum density ρmag(p) and magnetic Compton profiles (MCPs) for momentum transfer along the [100], [001], and [110] directions in LaSr2Mn2O7 and La1.2Sr1.8Mn2O7 within the local spin density approximation (LSDA) based band theory framework. Parallel measurements of these three MCPs from a single crystal of La1.2Sr1.8Mn2O7 at 5K in a magnetic field of 7T are also reported. ρmag(p) is shown to contain distinct peaks arising from the occupied majority-spin t2g electrons and to display images of the Fermi surface (FS) in the first and higher Brillouin zones (BZs). The overall shape of the MCPs, Jmag(pz) , obtained by integrating ρmag(p) over px and py , is found to be dominated by the majority-spin t2g states. The FS-related fine structure in the MCPs is, however, substantial only in the [100] MCP, which contains features arising from the large majority-spin hole sheets. The overall shapes and widths of the experimental MCPs along all three directions investigated are in reasonably good accord with theoretical predictions, although some discrepancies indicating inadequacy of the LSDA in treating the magnetic states can be identified. We discuss details of the FS-related signatures in the first and higher BZs in the [100] MCP and show that high resolution magnetic Compton scattering experiments with a momentum resolution of 0.1a.u. full-width-at-half-maximum or better will be necessary to observe this fine structure. We comment also on the feasibility of using positron annihilation spectroscopy in this connection.
Garza, Alejandro J; Alencar, Ana G Sousa; Sun, Jianwei; Perdew, John P; Scuseria, Gustavo E
2015-01-01
Contrary to standard coupled cluster doubles (CCD) and Brueckner doubles (BD), singlet-paired analogues of CCD and BD (denoted here as CCD0 and BD0) do not break down when static correlation is present, but neglect substantial amounts of dynamic correlation. In fact, CCD0 and BD0 do not account for any contributions from multielectron excitations involving only same-spin electrons at all. We exploit this feature to add---without introducing double counting, self-interaction, or increase in cost---the missing correlation to these methods via meta-GGA density functionals (TPSS and SCAN). Furthermore, we improve upon these CCD0+DFT blends by invoking range separation: the short- and long-range correlations absent in CCD0/BD0 are evaluated with DFT and the direct random phase approximation (dRPA), respectively. This corrects the description of long-range van der Waals forces. Comprehensive benchmarking shows that the combinations presented here are very accurate for weakly correlated systems, while also providing...
Casida, Mark E.; Salahub, Dennis R.
2000-11-01
The time-dependent density functional theory (TD-DFT) calculation of excitation spectra places certain demands on the DFT exchange-correlation potential, vxc, that are not met by the functionals normally used in molecular calculations. In particular, for high-lying excitations, it is crucial that the asymptotic behavior of vxc be correct. In a previous paper, we introduced a novel asymptotic-correction approach which we used with the local density approximation (LDA) to yield an asymptotically corrected LDA (AC-LDA) potential [Casida, Casida, and Salahub, Int. J. Quantum Chem. 70, 933 (1998)]. The present paper details the theory underlying this asymptotic correction approach, which involves a constant shift to incorporate the effect of the derivative discontinuity (DD) in the bulk region of finite systems, and a spliced asymptotic correction in the large r region. This is done without introducing any adjustable parameters. We emphasize that correcting the asymptotic behavior of vxc is not by itself sufficient to improve the overall form of the potential unless the effect of the derivative discontinuity is taken into account. The approach could be used to correct vxc from any of the commonly used gradient-corrected functionals. It is here applied to the LDA, using the asymptotically correct potential of van Leeuwen and Baerends (LB94) in the large r region. The performance of our AC-LDA vxc is assessed for the calculation of TD-DFT excitation energies for a large number of excitations, including both valence and Rydberg states, for each of four small molecules: N2, CO, CH2O, and C2H4. The results show a significant improvement over those from either the LB94 or the LDA functionals. This confirms that the DD is indeed an important element in the design of functionals. The quality of TDLDA/LB94 and TDLDA/AC-LDA oscillator strengths were also assessed in what we believe to be the first rigorous assessment of TD-DFT molecular oscillator strengths in comparison with
Casida, Mark E.; Jamorski, Christine; Casida, Kim C.; Salahub, Dennis R.
1998-03-01
This paper presents an evaluation of the performance of time-dependent density-functional response theory (TD-DFRT) for the calculation of high-lying bound electronic excitation energies of molecules. TD-DFRT excitation energies are reported for a large number of states for each of four molecules: N2, CO, CH2O, and C2H4. In contrast to the good results obtained for low-lying states within the time-dependent local density approximation (TDLDA), there is a marked deterioration of the results for high-lying bound states. This is manifested as a collapse of the states above the TDLDA ionization threshold, which is at -ɛHOMOLDA (the negative of the highest occupied molecular orbital energy in the LDA). The -ɛHOMOLDA is much lower than the true ionization potential because the LDA exchange-correlation potential has the wrong asymptotic behavior. For this reason, the excitation energies were also calculated using the asymptotically correct potential of van Leeuwen and Baerends (LB94) in the self-consistent field step. This was found to correct the collapse of the high-lying states that was observed with the LDA. Nevertheless, further improvement of the functional is desirable. For low-lying states the asymptotic behavior of the exchange-correlation potential is not critical and the LDA potential does remarkably well. We propose criteria delineating for which states the TDLDA can be expected to be used without serious impact from the incorrect asymptotic behavior of the LDA potential.
Carlson, Rebecca K; Truhlar, Donald G; Gagliardi, Laura
2015-09-08
We extend the on-top density functional of multiconfiguration pair-density functional theory (MC-PDFT) to include the gradient of the on-top density as well as the gradient of the density. We find that the theory is reasonably stable to this extension; furthermore, it provides improved accuracy for molecules containing transition metals. We illustrate the extended on-top density functionals by applying them to Cr2, Cu2, Ag2, Os2, and Re2Cl8(2-) as well as to our previous database of 56 data for bond dissociation energies, barrier heights, reaction energies, proton affinities, and the water dimer. The performance of MC-PDFT is comparable to or better than that of CASPT2.
Prediction of d^0 magnetism in self-interaction corrected density functional theory
Das Pemmaraju, Chaitanya
2010-03-01
Over the past couple of years, the phenomenon of ``d^0 magnetism'' has greatly intrigued the magnetism community [1]. Unlike conventional magnetic materials, ``d^0 magnets'' lack any magnetic ions with open d or f shells but surprisingly, exhibit signatures of ferromagnetism often with a Curie temperature exceeding 300 K. Current research in the field is geared towards trying to understand the mechanism underlying this observed ferromagnetism which is difficult to explain within the conventional m-J paradigm [1]. The most widely studied class of d^0 materials are un-doped and light element doped wide gap Oxides such as HfO2, MgO, ZnO, TiO2 all of which have been put forward as possible d0 ferromagnets. General experimental trends suggest that the magnetism is a feature of highly defective samples leading to the expectation that the phenomenon must be defect related. In particular, based on density functional theory (DFT) calculations acceptor defects formed from the O-2p states in these Oxides have been proposed as being responsible for the ferromagnetism [2,3]. However. predicting magnetism originating from 2p orbitals is a delicate problem, which depends on the subtle interplay between covalency and Hund's coupling. DFT calculations based on semi-local functionals such as the local spin-density approximation (LSDA) can lead to qualitative failures on several fronts. On one hand the excessive delocalization of spin-polarized holes leads to half-metallic ground states and the expectation of room-temperature ferromagnetism. On the other hand, in some cases a magnetic ground state may not be predicted at all as the Hund's coupling might be under estimated. Furthermore, polaronic distortions which are often a feature of acceptor defects in Oxides are not predicted [4,5]. In this presentation, we argue that the self interaction error (SIE) inherent to semi-local functionals is responsible for the failures of LSDA and demonstrate through various examples that beyond-LSDA
Casida, Mark E; Huix-Rotllant, Miquel
2016-01-01
In their famous paper, Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of N interacting electrons, albeit limited at the time by certain troubling representability questions. As no practical exact form of the exchange-correlation (xc) energy functional was known, the xc-functional had to be approximated, ideally by a local or semilocal functional. Nowadays, however, the realization that Nature is not always so nearsighted has driven us up Perdew's Jacob's ladder to find increasingly nonlocal density/wavefunction hybrid functionals. Time-dependent (TD-) DFT is a younger development which allows DFT concepts to be used to describe the temporal evolution of the density in the presence of a perturbing field. Linear response (LR) theory then allows spectra and other information about excited states to be extracted from TD-DFT. Once again the exact TD-DFT xc-functional must be approximated in practical calculations and this has historically been done using the TD-DFT adiabatic approximation (AA) which is to TD-DFT very similar to what the local density approximation (LDA) is to conventional ground-state DFT. Although some of the recent advances in TD-DFT focus on what can be done within the AA, others explore ways around the AA. After giving an overview of DFT, TD-DFT, and LR-TD-DFT, this chapter focuses on many-body corrections to LR-TD-DFT as one way to build hybrid density-functional/wavefunction methodology for incorporating aspects of nonlocality in time not present in the AA.
Moskvin, A. S.
2016-10-01
I present a critical overview of so-called "ab initio" DFT (density fuctional theory) based calculation schemes for the description of the electronic structure, energy spectrum, and optical response for strongly correlated 3 d oxides, in particular, crystal-field and charge transfer transitions as compared with an "old" cluster model that does generalize crystal-field and ligand-field theory. As a most instructive illustration of validity of numerous calculation techniques I address the prototypical 3 d insulator NiO predicted to be a metal in frames of a standard LDA (local density approximation) band theory.
Rafal Podlaski; Francis A. Roesch
2014-01-01
Two-component mixtures of either the Weibull distribution or the gamma distribution and the kernel density estimator were used for describing the diameter at breast height (dbh) empirical distributions of two-cohort stands. The data consisted of study plots from the Å wietokrzyski National Park (central Poland) and areas close to and including the North Carolina section...
Bruning, J.; Dobrokhotov, S.Y.; Katsnelson, M.I.; Minenkov, D.S.
2016-01-01
We consider the two-dimensional stationary Schrodinger and Dirac equations in the case of radial symmetry. A radially symmetric potential simulates the tip of a scanning tunneling microscope. We construct semiclassical asymptotic forms for generalized eigenfunctions and study the local density of st
Nagai, Yuki; Hayashi, Nobuhiko
2008-08-01
By measuring the angular-oscillations behavior of the heat capacity with respect to the applied field direction, one can detect the details of the gap structure. We introduce the Kramer-Pesch approximation as a new method to analyze the field-angle-dependent experiments, which improves the previous Doppler-shift technique. We show that the Fermi-surface anisotropy is an indispensable factor for identifying the superconducting gap symmetry.
Institute of Scientific and Technical Information of China (English)
周世琦
2005-01-01
A universal theoretical way is proposed which enables all of hard sphere density functional approximations (DFAs) applicable to non-hard sphere fluids.The resultant DFA by combining the universal theoretical way with any hard sphere DFAs only needs as input a second order direct correlation function (DCF) of a coexistence bulk fluid,and can be applicable to both supercitical and subcritical temperature regions.The associated effective hard sphere density can be specified by a hard wall sum rule. It is indicated that so determined value of the effective hard sphere density can be universal,i.e. can be applied for any external potentials different from the single hard wall. As an illustrating example,the universal theoretical way is combined with a hard sphere BDFA to predict density profile of a hard core attractive Yukawa model fluid influenced by diverse external fields,agreement between the present formalism predictions and the corresponding simulation data is very good or at least comparable with several previous DFT approaches. The most advantage of the present theoretical way combined with other hard sphere DFAs is discused.%提出了一个普适性的理论方案,该方案使一切硬球密度泛函近似能被扩展到非硬球流体的情形.将该普适性理论方案与任意硬球密度泛函近似结合所形成的非硬球密度泛函近似,仅仅需要共存体相流体的二阶直接相关函数作为输入,因而能用于超临界与亚临界区域的情形.其中的有效硬球密度可由硬墙Sum规则确定.结果表明,如此确定的有效硬球密度可用于任意外势情形.作为代表性的例子,我们将该普适性理论方案与一个最近提出的桥密度泛函近似结合,用以预言硬核吸引汤川势流体在几个不同的外场影响下的密度分布.此理论与相应的计算机模拟数据符合很好,或至少与以前的几个密度泛函近似相当.并讨论了该方法相比于以前的几个方法所具有的优点.
Approximate Representations and Approximate Homomorphisms
Moore, Cristopher
2010-01-01
Approximate algebraic structures play a defining role in arithmetic combinatorics and have found remarkable applications to basic questions in number theory and pseudorandomness. Here we study approximate representations of finite groups: functions f:G -> U_d such that Pr[f(xy) = f(x) f(y)] is large, or more generally Exp_{x,y} ||f(xy) - f(x)f(y)||^2$ is small, where x and y are uniformly random elements of the group G and U_d denotes the unitary group of degree d. We bound these quantities in terms of the ratio d / d_min where d_min is the dimension of the smallest nontrivial representation of G. As an application, we bound the extent to which a function f : G -> H can be an approximate homomorphism where H is another finite group. We show that if H's representations are significantly smaller than G's, no such f can be much more homomorphic than a random function. We interpret these results as showing that if G is quasirandom, that is, if d_min is large, then G cannot be embedded in a small number of dimensi...
CERN. Geneva
2015-01-01
Most physics results at the LHC end in a likelihood ratio test. This includes discovery and exclusion for searches as well as mass, cross-section, and coupling measurements. The use of Machine Learning (multivariate) algorithms in HEP is mainly restricted to searches, which can be reduced to classification between two fixed distributions: signal vs. background. I will show how we can extend the use of ML classifiers to distributions parameterized by physical quantities like masses and couplings as well as nuisance parameters associated to systematic uncertainties. This allows for one to approximate the likelihood ratio while still using a high dimensional feature vector for the data. Both the MEM and ABC approaches mentioned above aim to provide inference on model parameters (like cross-sections, masses, couplings, etc.). ABC is fundamentally tied Bayesian inference and focuses on the “likelihood free” setting where only a simulator is available and one cannot directly compute the likelihood for the dat...
Beyond the random phase approximation
DEFF Research Database (Denmark)
Olsen, Thomas; Thygesen, Kristian S.
2013-01-01
We assess the performance of a recently proposed renormalized adiabatic local density approximation (rALDA) for ab initio calculations of electronic correlation energies in solids and molecules. The method is an extension of the random phase approximation (RPA) derived from time-dependent density...
Agrawal, Divya
Dual-beam ELF/VLF wave generation experiments performed at the High-frequency Active Auroral Research Program (HAARP) HF transmitter in Gakona, Alaska are critically compared with the predictions of a newly developed ionospheric high frequency (HF) heating model that accounts for the simultaneous propagation and absorption of multiple HF beams. The dual-beam HF heating experiments presented herein consist of two HF beams transmitting simultaneously: one amplitude modulated (AM) HF beam modulates the conductivity of the lower ionosphere in the extremely low frequency (ELF, 30 Hz to 3 kHz) and/or very low frequency (VLF, 3 kHz to 30 kHz) band while a second HF beam broadcasts a continuous waveform (CW) signal, modifying the efficiency of ELF/VLF conductivity modulation and thereby the efficiency of ELF/VLF wave generation. Ground-based experimental observations are used together with the predictions of the theoretical model to identify the property of the received ELF/VLF wave that is most sensitive to the effects of multi-beam HF heating, and that property is determined to be the ELF/VLF signal magnitude. The dependence of the generated ELF/VLF wave magnitude on several HF transmission parameters (HF power, HF frequency, and modulation waveform) is then experimentally measured and analyzed within the context of the multi-beam HF heating model. For all cases studied, the received ELF/VLF wave magnitude as a function of transmission parameter is analyzed to identify the dependence on the ambient D-region electron density (Ne) and/or electron temperature ( Te), in turn identifying the HF transmission parameters that provide significant independent information regarding the ambient conditions of the D-region ionosphere. A theoretical analysis is performed to determine the conditions under which the effects of Ne and Te can be decoupled, and the results of this analysis are applied to identify an electron density profile that can reproduce the unusually high level of ELF
Ii, Barry Moore; Autschbach, Jochen
2013-11-12
The lowest-energy/longest-wavelength electronic singlet excitation energies of linear cyanine dyes are examined, using time-dependent density functional theory (TDDFT) and selected wave function methods in comparison with literature data. Variations of the bond-length alternation obtained with different optimized structures produce small differences of the excitation energy in the limit of an infinite chain. Hybrid functionals with range-separated exchange are optimally 'tuned', which is shown to minimize the delocalization error (DE) in the cyanine π systems. Much unlike the case of charge-transfer excitations, small DEs are not strongly correlated with better performance. A representative cyanine is analyzed in detail. Compared with accurate benchmark data, TDDFT with 'pure' local functionals gives too high singlet excitation energies for all systems, but DFT-based ΔSCF calculations with a local functional severely underestimates the energies. TDDFT strongly overestimates the difference between singlet and triplet excitation energies. An analysis points to systematically much too small magnitudes of integrals from the DFT components of the exchange-correlation response kernel as the likely culprit. The findings support previous suggestions that the differential correlation energy between the ground and excited state is not correctly produced by TDDFT with most functionals.
AllahTavakoli, Yahya; Safari, Abdolreza; Vaníček, Petr
2016-12-01
This paper resurrects a version of Poisson's Partial Differential Equation (PDE) associated with the gravitational field at the Earth's surface and illustrates how the PDE possesses a capability to extract the mass density of Earth's topography from land-based gravity data. Herein, first we propound a theorem which mathematically introduces this version of Poisson's PDE adapted for the Earth's surface and then we use this PDE to develop a method of approximating the terrain mass density. Also, we carry out a real case study showing how the proposed approach is able to be applied to a set of land-based gravity data. In the case study, the method is summarized by an algorithm and applied to a set of gravity stations located along a part of the north coast of the Persian Gulf in the south of Iran. The results were numerically validated via rock-samplings as well as a geological map. Also, the method was compared with two conventional methods of mass density reduction. The numerical experiments indicate that the Poisson PDE at the Earth's surface has the capability to extract the mass density from land-based gravity data and is able to provide an alternative and somewhat more precise method of estimating the terrain mass density.
Ramalingam, S; Periandy, S
2011-03-01
In the present study, the FT-IR and FT-Raman spectra of 4-chloro-2-methylaniline (4CH2MA) have been recorded in the range of 4000-100 cm(-1). The fundamental modes of vibrational frequencies of 4CH2MA are assigned. All the geometrical parameters have been calculated by HF and DFT (LSDA, B3LYP and B3PW91) methods with 6-31G (d, p) and 6-311G (d, p) basis sets. Optimized geometries of the molecule have been interpreted and compared with the reported experimental values for aniline and some substituted aniline. The harmonic and anharmonic vibrational wavenumbers, IR intensities and Raman activities are calculated at the same theory levels used in geometry optimization. The calculated frequencies are scaled and compared with experimental values. The scaled vibrational frequencies at LSDA/B3LYP/6-311G (d, p) seem to coincide with the experimentally observed values with acceptable deviations. The impact of substitutions on the benzene structure is investigated. The molecular interactions between the substitutions (Cl, CH(3) and NH(2)) are also analyzed.
Gritsenko, Oleg V; Baerends, Evert Jan
2009-06-14
Time-dependent density functional (response) theory (TDDF(R)T) is applied almost exclusively in its adiabatic approximation (ATDDFT), which is restricted to predominantly single electronic excitations and neglects additional roots of the TDDFT eigenvalue problem stemming from the interaction between single and double excitations. We incorporate the effect of the latter interaction into a non-adiabatic frequency-dependent and spatially non-local Hartree-exchange-correlation (Hxc) kernel fCEDAHxc (r1, r2, omega), the explicit analytical expression of which is derived for interacting single and double excitations well separated from the other excitations, within the common energy denominator approximation (CEDA) for the Kohn-Sham (KS) and interacting density response functions, chis and chi, respectively. The kernel fCEDAHxc (r1, r2, omega) obtained from the direct analytical inverse of chiCEDAs and chiCEDA is a sum of the delta-function and non-local orbital-dependent spatial terms with frequency-dependent factors, with which fCEDAHxc acquires a modulated quadratic dependence on omega. The effective incorporation in fCEDAHxc of the complete manifold of excited states (through the delta function term) represents an extension of the kernel reported by Maitra, Zhang, Cave, and Burke [J. Chem. Phys., 2004, 120, 5932]. In the TDDFT eigenvalue equations considered in the diagonal approximation, fCEDAHxc generates two excitation energies omegaq and omegaq+1, which both correspond to the same single KS excitation omegasq, thus producing the effect of the single-double excitation interaction.
Isegawa, Miho; Truhlar, Donald G.
2013-04-01
Time-dependent density functional theory (TDDFT) holds great promise for studying photochemistry because of its affordable cost for large systems and for repeated calculations as required for direct dynamics. The chief obstacle is uncertain accuracy. There have been many validation studies, but there are also many formulations, and there have been few studies where several formulations were applied systematically to the same problems. Another issue, when TDDFT is applied with only a single exchange-correlation functional, is that errors in the functional may mask successes or failures of the formulation. Here, to try to sort out some of the issues, we apply eight formulations of adiabatic TDDFT to the first valence excitations of ten molecules with 18 density functionals of diverse types. The formulations examined are linear response from the ground state (LR-TDDFT), linear response from the ground state with the Tamm-Dancoff approximation (TDDFT-TDA), the original collinear spin-flip approximation with the Tamm-Dancoff (TD) approximation (SF1-TDDFT-TDA), the original noncollinear spin-flip approximation with the TDA approximation (SF1-NC-TDDFT-TDA), combined self-consistent-field (SCF) and collinear spin-flip calculations in the original spin-projected form (SF2-TDDFT-TDA) or non-spin-projected (NSF2-TDDFT-TDA), and combined SCF and noncollinear spin-flip calculations (SF2-NC-TDDFT-TDA and NSF2-NC-TDDFT-TDA). Comparing LR-TDDFT to TDDFT-TDA, we observed that the excitation energy is raised by the TDA; this brings the excitation energies underestimated by full linear response closer to experiment, but sometimes it makes the results worse. For ethylene and butadiene, the excitation energies are underestimated by LR-TDDFT, and the error becomes smaller making the TDA. Neither SF1-TDDFT-TDA nor SF2-TDDFT-TDA provides a lower mean unsigned error than LR-TDDFT or TDDFT-TDA. The comparison between collinear and noncollinear kernels shows that the noncollinear kernel
Life Sciences Data Archive (LSDA)
Fitts, M.; Johnson-Throop, Kathy; Thomas, D.; Shackelford, K.
2008-01-01
In the early days of spaceflight, space life sciences data were been collected and stored in numerous databases, formats, media-types and geographical locations. While serving the needs of individual research teams, these data were largely unknown/unavailable to the scientific community at large. As a result, the Space Act of 1958 and the Science Data Management Policy mandated that research data collected by the National Aeronautics and Space Administration be made available to the science community at large. The Biomedical Informatics and Health Care Systems Branch of the Space Life Sciences Directorate at JSC and the Data Archive Project at ARC, with funding from the Human Research Program through the Exploration Medical Capability Element, are fulfilling these requirements through the systematic population of the Life Sciences Data Archive. This program constitutes a formal system for the acquisition, archival and distribution of data for Life Sciences-sponsored experiments and investigations. The general goal of the archive is to acquire, preserve, and distribute these data using a variety of media which are accessible and responsive to inquiries from the science communities.
Roper, Ian P E; Besley, Nicholas A
2016-03-21
The simulation of X-ray emission spectra of transition metal complexes with time-dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by using a reference determinant with a vacancy in the relevant core orbital, and these calculations can be performed using the frozen orbital approximation or with the relaxation of the orbitals of the intermediate core-ionised state included. Both standard exchange-correlation functionals and functionals specifically designed for X-ray emission spectroscopy are studied, and it is shown that the computed spectral band profiles are sensitive to the exchange-correlation functional used. The computed intensities of the spectral bands can be rationalised by considering the metal p orbital character of the valence molecular orbitals. To compute X-ray emission spectra with the correct energy scale allowing a direct comparison with experiment requires the relaxation of the core-ionised state to be included and the use of specifically designed functionals with increased amounts of Hartree-Fock exchange in conjunction with high quality basis sets. A range-corrected functional with increased Hartree-Fock exchange in the short range provides transition energies close to experiment and spectral band profiles that have a similar accuracy to those from standard functionals.
Gao, Hongwei; Xia, FengYi; Huang, ChangJiang; Lin, Kuangfei
2011-04-01
A comparison of six density functional theory (DFT) methods and six basis sets for predicting the molecular structures and vibration spectra of cisplatin is reported. The theoretical results are discussed and compared with the experimental data. It is remarkable that LSDA/SDD level is clearly superior to all the remaining density functional methods (including mPW1PW) in predicting the structures of cisplatin. Mean deviation between the calculated harmonic and observed fundamental vibration frequencies for each method is also calculated. The results indicate that PBE1PBE/SDD is the best method to predict all frequencies on average for cisplatin molecule in DFT methods.
Electronic structure and magnetic anisotropy of CrO_2
Toropova, A.; Kotliar, G.; Savrasov, S. Y.; Oudovenko, V. S.
2004-01-01
The problem of importance of strong correlations for the electronic structure, transport and magnetic properties of half--metallic ferromagnetic CrO_2 is addressed by performing density functional electronic structure calculations in the local spin density approximation (LSDA) as well as using the LSDA+U method. It is shown that the corresponding low--temperature experimental data are best fitted without accounting for the Hubbard U corrections. We conclude that the ordered phase of CrO$_2 is...
Diophantine approximation and badly approximable sets
DEFF Research Database (Denmark)
Kristensen, S.; Thorn, R.; Velani, S.
2006-01-01
Let (X,d) be a metric space and (Omega, d) a compact subspace of X which supports a non-atomic finite measure m. We consider `natural' classes of badly approximable subsets of Omega. Loosely speaking, these consist of points in Omega which `stay clear' of some given set of points in X. The clas......Let (X,d) be a metric space and (Omega, d) a compact subspace of X which supports a non-atomic finite measure m. We consider `natural' classes of badly approximable subsets of Omega. Loosely speaking, these consist of points in Omega which `stay clear' of some given set of points in X....... The classical set Bad of `badly approximable' numbers in the theory of Diophantine approximation falls within our framework as do the sets Bad(i,j) of simultaneously badly approximable numbers. Under various natural conditions we prove that the badly approximable subsets of Omega have full Hausdorff dimension...
Leike, Reimar H
2016-01-01
In Bayesian statistics probability distributions express beliefs. However, for many problems the beliefs cannot be computed analytically and approximations of beliefs are needed. We seek a ranking function that quantifies how "embarrassing" it is to communicate a given approximation. We show that there is only one ranking under the requirements that (1) the best ranked approximation is the non-approximated belief and (2) that the ranking judges approximations only by their predictions for actual outcomes. We find that this ranking is equivalent to the Kullback-Leibler divergence that is frequently used in the literature. However, there seems to be confusion about the correct order in which its functional arguments, the approximated and non-approximated beliefs, should be used. We hope that our elementary derivation settles the apparent confusion. We show for example that when approximating beliefs with Gaussian distributions the optimal approximation is given by moment matching. This is in contrast to many su...
Rašin, Andrija
1994-01-01
We discuss the idea of approximate flavor symmetries. Relations between approximate flavor symmetries and natural flavor conservation and democracy models is explored. Implications for neutrino physics are also discussed.
On Element SDD Approximability
Avron, Haim; Toledo, Sivan
2009-01-01
This short communication shows that in some cases scalar elliptic finite element matrices cannot be approximated well by an SDD matrix. We also give a theoretical analysis of a simple heuristic method for approximating an element by an SDD matrix.
Approximate iterative algorithms
Almudevar, Anthony Louis
2014-01-01
Iterative algorithms often rely on approximate evaluation techniques, which may include statistical estimation, computer simulation or functional approximation. This volume presents methods for the study of approximate iterative algorithms, providing tools for the derivation of error bounds and convergence rates, and for the optimal design of such algorithms. Techniques of functional analysis are used to derive analytical relationships between approximation methods and convergence properties for general classes of algorithms. This work provides the necessary background in functional analysis a
Approximation of distributed delays
Lu, Hao; Eberard, Damien; Simon, Jean-Pierre
2010-01-01
We address in this paper the approximation problem of distributed delays. Such elements are convolution operators with kernel having bounded support, and appear in the control of time-delay systems. From the rich literature on this topic, we propose a general methodology to achieve such an approximation. For this, we enclose the approximation problem in the graph topology, and work with the norm defined over the convolution Banach algebra. The class of rational approximates is described, and a constructive approximation is proposed. Analysis in time and frequency domains is provided. This methodology is illustrated on the stabilization control problem, for which simulations results show the effectiveness of the proposed methodology.
Diophantine approximation and badly approximable sets
DEFF Research Database (Denmark)
Kristensen, S.; Thorn, R.; Velani, S.
2006-01-01
Let (X,d) be a metric space and (Omega, d) a compact subspace of X which supports a non-atomic finite measure m. We consider `natural' classes of badly approximable subsets of Omega. Loosely speaking, these consist of points in Omega which `stay clear' of some given set of points in X. The clas......Let (X,d) be a metric space and (Omega, d) a compact subspace of X which supports a non-atomic finite measure m. We consider `natural' classes of badly approximable subsets of Omega. Loosely speaking, these consist of points in Omega which `stay clear' of some given set of points in X...
Sparse approximation with bases
2015-01-01
This book systematically presents recent fundamental results on greedy approximation with respect to bases. Motivated by numerous applications, the last decade has seen great successes in studying nonlinear sparse approximation. Recent findings have established that greedy-type algorithms are suitable methods of nonlinear approximation in both sparse approximation with respect to bases and sparse approximation with respect to redundant systems. These insights, combined with some previous fundamental results, form the basis for constructing the theory of greedy approximation. Taking into account the theoretical and practical demand for this kind of theory, the book systematically elaborates a theoretical framework for greedy approximation and its applications. The book addresses the needs of researchers working in numerical mathematics, harmonic analysis, and functional analysis. It quickly takes the reader from classical results to the latest frontier, but is written at the level of a graduate course and do...
A simple nonlocal model for exchange.
Janesko, Benjamin G
2009-12-21
This work presents a new nonlocal model for the exchange energy density. The model is obtained from the product of the Kohn-Sham one-particle density matrix used to construct exact [Hartree-Fock-like (HF)] exchange, and an approximate density matrix used to construct local spin-density approximation (LSDA) exchange. The proposed exchange energy density has useful formal properties, including correct spin and coordinate scaling and the correct uniform limit. It can readily be evaluated in finite basis sets, with a computational scaling intermediate between HF exchange and semilocal quantities such as the noninteracting kinetic energy density. Applications to representative systems indicate that its properties are typically intermediate between HF and LSDA exchange, and often similar to global hybrids of HF and LSDA exchange. The model is proposed as a novel "Rung 3.5" ingredient for constructing approximate exchange-correlation functionals.
Approximation techniques for engineers
Komzsik, Louis
2006-01-01
Presenting numerous examples, algorithms, and industrial applications, Approximation Techniques for Engineers is your complete guide to the major techniques used in modern engineering practice. Whether you need approximations for discrete data of continuous functions, or you''re looking for approximate solutions to engineering problems, everything you need is nestled between the covers of this book. Now you can benefit from Louis Komzsik''s years of industrial experience to gain a working knowledge of a vast array of approximation techniques through this complete and self-contained resource.
Achieser, N I
2004-01-01
A pioneer of many modern developments in approximation theory, N. I. Achieser designed this graduate-level text from the standpoint of functional analysis. The first two chapters address approximation problems in linear normalized spaces and the ideas of P. L. Tchebysheff. Chapter III examines the elements of harmonic analysis, and Chapter IV, integral transcendental functions of the exponential type. The final two chapters explore the best harmonic approximation of functions and Wiener's theorem on approximation. Professor Achieser concludes this exemplary text with an extensive section of pr
The Actinide Transition Revisited by Gutzwiller Approximation
Xu, Wenhu; Lanata, Nicola; Yao, Yongxin; Kotliar, Gabriel
2015-03-01
We revisit the problem of the actinide transition using the Gutzwiller approximation (GA) in combination with the local density approximation (LDA). In particular, we compute the equilibrium volumes of the actinide series and reproduce the abrupt change of density found experimentally near plutonium as a function of the atomic number. We discuss how this behavior relates with the electron correlations in the 5 f states, the lattice structure, and the spin-orbit interaction. Our results are in good agreement with the experiments.
Expectation Consistent Approximate Inference
DEFF Research Database (Denmark)
Opper, Manfred; Winther, Ole
2005-01-01
We propose a novel framework for approximations to intractable probabilistic models which is based on a free energy formulation. The approximation can be understood from replacing an average over the original intractable distribution with a tractable one. It requires two tractable probability dis...
Ordered cones and approximation
Keimel, Klaus
1992-01-01
This book presents a unified approach to Korovkin-type approximation theorems. It includes classical material on the approximation of real-valuedfunctions as well as recent and new results on set-valued functions and stochastic processes, and on weighted approximation. The results are notonly of qualitative nature, but include quantitative bounds on the order of approximation. The book is addressed to researchers in functional analysis and approximation theory as well as to those that want to applythese methods in other fields. It is largely self- contained, but the readershould have a solid background in abstract functional analysis. The unified approach is based on a new notion of locally convex ordered cones that are not embeddable in vector spaces but allow Hahn-Banach type separation and extension theorems. This concept seems to be of independent interest.
Approximate Modified Policy Iteration
Scherrer, Bruno; Ghavamzadeh, Mohammad; Geist, Matthieu
2012-01-01
Modified policy iteration (MPI) is a dynamic programming (DP) algorithm that contains the two celebrated policy and value iteration methods. Despite its generality, MPI has not been thoroughly studied, especially its approximation form which is used when the state and/or action spaces are large or infinite. In this paper, we propose three approximate MPI (AMPI) algorithms that are extensions of the well-known approximate DP algorithms: fitted-value iteration, fitted-Q iteration, and classification-based policy iteration. We provide an error propagation analysis for AMPI that unifies those for approximate policy and value iteration. We also provide a finite-sample analysis for the classification-based implementation of AMPI (CBMPI), which is more general (and somehow contains) than the analysis of the other presented AMPI algorithms. An interesting observation is that the MPI's parameter allows us to control the balance of errors (in value function approximation and in estimating the greedy policy) in the fina...
Comparative study of optical and magneto-optical properties of GdFe{sub 2} and GdCo{sub 2}
Energy Technology Data Exchange (ETDEWEB)
Saini, Sapan Mohan [Department of Physics, Indian Institute of Technology Roorkee, Roorkee 247667 (India); Singh, Nirpendra [Department of Physics, Indian Institute of Technology Roorkee, Roorkee 247667 (India); Nautiyal, Tashi [Department of Physics, Indian Institute of Technology Roorkee, Roorkee 247667 (India); Auluck, Sushil [Department of Physics, Indian Institute of Technology Roorkee, Roorkee 247667 (India)
2007-04-30
We report calculations of the optical and magneto-optical properties of GdFe{sub 2} and GdCo{sub 2} using the full-potential linear-augmented-plane-wave method. Calculations with the Coulomb corrected local spin density approximation (LSDA+U) give a better representation of the band structure, density of states and magnetic moments compared to LSDA alone. However, both LSDA and LSDA+U approximations give fairly good agreement with experiment for the diagonal optical conductivity. The calculated results for GdCo{sub 2} are in better agreement with the 'oxide corrected' data. Our results suggest that the data for GdFe{sub 2} are most likely influenced by surface oxidation, due to the high reactivity of these compounds. For the much smaller off-diagonal components and Kerr rotation, LSDA results are better than the LSDA+U results, particularly in the energy range 0-3 eV. We show that the unphysical negative ellipticity values are taken care of by the use of stronger relaxation, which also improves the qualitative agreement with experimental data. Overall we have obtained a fair agreement with the experimental data for both optical and magneto-optical properties. We feel that measurements over a larger energy range are required for facilitating an exhaustive and decisive comparison and also to strengthen the bond between theory and experiments.
Approximate calculation of integrals
Krylov, V I
2006-01-01
A systematic introduction to the principal ideas and results of the contemporary theory of approximate integration, this volume approaches its subject from the viewpoint of functional analysis. In addition, it offers a useful reference for practical computations. Its primary focus lies in the problem of approximate integration of functions of a single variable, rather than the more difficult problem of approximate integration of functions of more than one variable.The three-part treatment begins with concepts and theorems encountered in the theory of quadrature. The second part is devoted to t
Approximate and renormgroup symmetries
Energy Technology Data Exchange (ETDEWEB)
Ibragimov, Nail H. [Blekinge Institute of Technology, Karlskrona (Sweden). Dept. of Mathematics Science; Kovalev, Vladimir F. [Russian Academy of Sciences, Moscow (Russian Federation). Inst. of Mathematical Modeling
2009-07-01
''Approximate and Renormgroup Symmetries'' deals with approximate transformation groups, symmetries of integro-differential equations and renormgroup symmetries. It includes a concise and self-contained introduction to basic concepts and methods of Lie group analysis, and provides an easy-to-follow introduction to the theory of approximate transformation groups and symmetries of integro-differential equations. The book is designed for specialists in nonlinear physics - mathematicians and non-mathematicians - interested in methods of applied group analysis for investigating nonlinear problems in physical science and engineering. (orig.)
Approximating Stationary Statistical Properties
Institute of Scientific and Technical Information of China (English)
Xiaoming WANG
2009-01-01
It is well-known that physical laws for large chaotic dynamical systems are revealed statistically. Many times these statistical properties of the system must be approximated numerically. The main contribution of this manuscript is to provide simple and natural criterions on numerical methods (temporal and spatial discretization) that are able to capture the stationary statistical properties of the underlying dissipative chaotic dynamical systems asymptotically. The result on temporal approximation is a recent finding of the author, and the result on spatial approximation is a new one. Applications to the infinite Prandtl number model for convection and the barotropic quasi-geostrophic model are also discussed.
Directory of Open Access Journals (Sweden)
Malvina Baica
1985-01-01
Full Text Available The author uses a new modification of Jacobi-Perron Algorithm which holds for complex fields of any degree (abbr. ACF, and defines it as Generalized Euclidean Algorithm (abbr. GEA to approximate irrationals.
Approximations in Inspection Planning
DEFF Research Database (Denmark)
Engelund, S.; Sørensen, John Dalsgaard; Faber, M. H.
2000-01-01
Planning of inspections of civil engineering structures may be performed within the framework of Bayesian decision analysis. The effort involved in a full Bayesian decision analysis is relatively large. Therefore, the actual inspection planning is usually performed using a number of approximations....... One of the more important of these approximations is the assumption that all inspections will reveal no defects. Using this approximation the optimal inspection plan may be determined on the basis of conditional probabilities, i.e. the probability of failure given no defects have been found...... by the inspection. In this paper the quality of this approximation is investigated. The inspection planning is formulated both as a full Bayesian decision problem and on the basis of the assumption that the inspection will reveal no defects....
The Karlqvist approximation revisited
Tannous, C
2015-01-01
The Karlqvist approximation signaling the historical beginning of magnetic recording head theory is reviewed and compared to various approaches progressing from Green, Fourier, Conformal mapping that obeys the Sommerfeld edge condition at angular points and leads to exact results.
Approximations in Inspection Planning
DEFF Research Database (Denmark)
Engelund, S.; Sørensen, John Dalsgaard; Faber, M. H.
2000-01-01
Planning of inspections of civil engineering structures may be performed within the framework of Bayesian decision analysis. The effort involved in a full Bayesian decision analysis is relatively large. Therefore, the actual inspection planning is usually performed using a number of approximations....... One of the more important of these approximations is the assumption that all inspections will reveal no defects. Using this approximation the optimal inspection plan may be determined on the basis of conditional probabilities, i.e. the probability of failure given no defects have been found...... by the inspection. In this paper the quality of this approximation is investigated. The inspection planning is formulated both as a full Bayesian decision problem and on the basis of the assumption that the inspection will reveal no defects....
Gautschi, Walter; Rassias, Themistocles M
2011-01-01
Approximation theory and numerical analysis are central to the creation of accurate computer simulations and mathematical models. Research in these areas can influence the computational techniques used in a variety of mathematical and computational sciences. This collection of contributed chapters, dedicated to renowned mathematician Gradimir V. Milovanovia, represent the recent work of experts in the fields of approximation theory and numerical analysis. These invited contributions describe new trends in these important areas of research including theoretic developments, new computational alg
Approximation Behooves Calibration
DEFF Research Database (Denmark)
da Silva Ribeiro, André Manuel; Poulsen, Rolf
2013-01-01
Calibration based on an expansion approximation for option prices in the Heston stochastic volatility model gives stable, accurate, and fast results for S&P500-index option data over the period 2005–2009.......Calibration based on an expansion approximation for option prices in the Heston stochastic volatility model gives stable, accurate, and fast results for S&P500-index option data over the period 2005–2009....
Approximate kernel competitive learning.
Wu, Jian-Sheng; Zheng, Wei-Shi; Lai, Jian-Huang
2015-03-01
Kernel competitive learning has been successfully used to achieve robust clustering. However, kernel competitive learning (KCL) is not scalable for large scale data processing, because (1) it has to calculate and store the full kernel matrix that is too large to be calculated and kept in the memory and (2) it cannot be computed in parallel. In this paper we develop a framework of approximate kernel competitive learning for processing large scale dataset. The proposed framework consists of two parts. First, it derives an approximate kernel competitive learning (AKCL), which learns kernel competitive learning in a subspace via sampling. We provide solid theoretical analysis on why the proposed approximation modelling would work for kernel competitive learning, and furthermore, we show that the computational complexity of AKCL is largely reduced. Second, we propose a pseudo-parallelled approximate kernel competitive learning (PAKCL) based on a set-based kernel competitive learning strategy, which overcomes the obstacle of using parallel programming in kernel competitive learning and significantly accelerates the approximate kernel competitive learning for large scale clustering. The empirical evaluation on publicly available datasets shows that the proposed AKCL and PAKCL can perform comparably as KCL, with a large reduction on computational cost. Also, the proposed methods achieve more effective clustering performance in terms of clustering precision against related approximate clustering approaches.
Directory of Open Access Journals (Sweden)
Maksim Duškin
2015-11-01
Full Text Available Approximation and supposition This article compares exponents of approximation (expressions like Russian около, примерно, приблизительно, более, свыше and the words expressing supposition (for example Russian скорее всего, наверное, возможно. These words are often confused in research, in particular researchers often mention exponents of supposition in case of exponents of approximation. Such approach arouses some objections. The author intends to demonstrate in this article a notional difference between approximation and supposition, therefore the difference between exponents of these two notions. This difference could be described by specifying different attitude of approximation and supposition to the notion of knowledge. Supposition implies speaker’s ignorance of the exact number, while approximation does not mean such ignorance. The article offers examples proving this point of view.
Energy Technology Data Exchange (ETDEWEB)
Simoens, S.; Michelot, C.; Ayrault, M. [Ecole Centrale de Lyon, 69 - Ecully (France). Lab. de Mecanique des Fluides et d`Acoustique; Sabelnikov, V. [Institut Vaktsin i Syvorotok, Moscow (Russian Federation)
1997-12-31
This note presents the results obtained from the theoretical analysis of the continuous stochastic mixing model (CSM model) and its discretized counterpart. The CSM model contains an unspecified coefficient {xi}. When {xi} is a random variable uniformly distributed in the range [0, 1], the CSM model is reduced to the Hsu and Chen (1991) model. Differential approximation of the concentration pdf equation corresponding to the discretized CSM model for homogeneous turbulence is derived. The analysis shows that the pdf shape tends to a Gaussian shape only in the case when {xi} is a deterministic variable. The model is then in agreement with experimental data (Jayesh and Warhaft, 1992). (author)
Low Rank Approximation in $G_0W_0$ Approximation
Shao, Meiyue; Yang, Chao; Liu, Fang; da Jornada, Felipe H; Deslippe, Jack; Louie, Steven G
2016-01-01
The single particle energies obtained in a Kohn--Sham density functional theory (DFT) calculation are generally known to be poor approximations to electron excitation energies that are measured in transport, tunneling and spectroscopic experiments such as photo-emission spectroscopy. The correction to these energies can be obtained from the poles of a single particle Green's function derived from a many-body perturbation theory. From a computational perspective, the accuracy and efficiency of such an approach depends on how a self energy term that properly accounts for dynamic screening of electrons is approximated. The $G_0W_0$ approximation is a widely used technique in which the self energy is expressed as the convolution of a non-interacting Green's function ($G_0$) and a screened Coulomb interaction ($W_0$) in the frequency domain. The computational cost associated with such a convolution is high due to the high complexity of evaluating $W_0$ at multiple frequencies. In this paper, we discuss how the cos...
Covariant approximation averaging
Shintani, Eigo; Blum, Thomas; Izubuchi, Taku; Jung, Chulwoo; Lehner, Christoph
2014-01-01
We present a new class of statistical error reduction techniques for Monte-Carlo simulations. Using covariant symmetries, we show that correlation functions can be constructed from inexpensive approximations without introducing any systematic bias in the final result. We introduce a new class of covariant approximation averaging techniques, known as all-mode averaging (AMA), in which the approximation takes account of contributions of all eigenmodes through the inverse of the Dirac operator computed from the conjugate gradient method with a relaxed stopping condition. In this paper we compare the performance and computational cost of our new method with traditional methods using correlation functions and masses of the pion, nucleon, and vector meson in $N_f=2+1$ lattice QCD using domain-wall fermions. This comparison indicates that AMA significantly reduces statistical errors in Monte-Carlo calculations over conventional methods for the same cost.
Diophantine approximations on fractals
Einsiedler, Manfred; Shapira, Uri
2009-01-01
We exploit dynamical properties of diagonal actions to derive results in Diophantine approximations. In particular, we prove that the continued fraction expansion of almost any point on the middle third Cantor set (with respect to the natural measure) contains all finite patterns (hence is well approximable). Similarly, we show that for a variety of fractals in [0,1]^2, possessing some symmetry, almost any point is not Dirichlet improvable (hence is well approximable) and has property C (after Cassels). We then settle by similar methods a conjecture of M. Boshernitzan saying that there are no irrational numbers x in the unit interval such that the continued fraction expansions of {nx mod1 : n is a natural number} are uniformly eventually bounded.
Monotone Boolean approximation
Energy Technology Data Exchange (ETDEWEB)
Hulme, B.L.
1982-12-01
This report presents a theory of approximation of arbitrary Boolean functions by simpler, monotone functions. Monotone increasing functions can be expressed without the use of complements. Nonconstant monotone increasing functions are important in their own right since they model a special class of systems known as coherent systems. It is shown here that when Boolean expressions for noncoherent systems become too large to treat exactly, then monotone approximations are easily defined. The algorithms proposed here not only provide simpler formulas but also produce best possible upper and lower monotone bounds for any Boolean function. This theory has practical application for the analysis of noncoherent fault trees and event tree sequences.
Many Faces of Boussinesq Approximations
Vladimirov, Vladimir A
2016-01-01
The \\emph{equations of Boussinesq approximation} (EBA) for an incompressible and inhomogeneous in density fluid are analyzed from a viewpoint of the asymptotic theory. A systematic scaling shows that there is an infinite number of related asymptotic models. We have divided them into three classes: `poor', `reasonable' and `good' Boussinesq approximations. Each model can be characterized by two parameters $q$ and $k$, where $q =1, 2, 3, \\dots$ and $k=0, \\pm 1, \\pm 2,\\dots$. Parameter $q$ is related to the `quality' of approximation, while $k$ gives us an infinite set of possible scales of velocity, time, viscosity, \\emph{etc.} Increasing $q$ improves the quality of a model, but narrows the limits of its applicability. Parameter $k$ allows us to vary the scales of time, velocity and viscosity and gives us the possibility to consider any initial and boundary conditions. In general, we discover and classify a rich variety of possibilities and restrictions, which are hidden behind the routine use of the Boussinesq...
Prestack wavefield approximations
Alkhalifah, Tariq
2013-09-01
The double-square-root (DSR) relation offers a platform to perform prestack imaging using an extended single wavefield that honors the geometrical configuration between sources, receivers, and the image point, or in other words, prestack wavefields. Extrapolating such wavefields, nevertheless, suffers from limitations. Chief among them is the singularity associated with horizontally propagating waves. I have devised highly accurate approximations free of such singularities which are highly accurate. Specifically, I use Padé expansions with denominators given by a power series that is an order lower than that of the numerator, and thus, introduce a free variable to balance the series order and normalize the singularity. For the higher-order Padé approximation, the errors are negligible. Additional simplifications, like recasting the DSR formula as a function of scattering angle, allow for a singularity free form that is useful for constant-angle-gather imaging. A dynamic form of this DSR formula can be supported by kinematic evaluations of the scattering angle to provide efficient prestack wavefield construction. Applying a similar approximation to the dip angle yields an efficient 1D wave equation with the scattering and dip angles extracted from, for example, DSR ray tracing. Application to the complex Marmousi data set demonstrates that these approximations, although they may provide less than optimal results, allow for efficient and flexible implementations. © 2013 Society of Exploration Geophysicists.
On Convex Quadratic Approximation
den Hertog, D.; de Klerk, E.; Roos, J.
2000-01-01
In this paper we prove the counterintuitive result that the quadratic least squares approximation of a multivariate convex function in a finite set of points is not necessarily convex, even though it is convex for a univariate convex function. This result has many consequences both for the field of
Norton, Andrew H.
1991-01-01
Local spline approximants offer a means for constructing finite difference formulae for numerical solution of PDEs. These formulae seem particularly well suited to situations in which the use of conventional formulae leads to non-linear computational instability of the time integration. This is explained in terms of frequency responses of the FDF.
On Convex Quadratic Approximation
den Hertog, D.; de Klerk, E.; Roos, J.
2000-01-01
In this paper we prove the counterintuitive result that the quadratic least squares approximation of a multivariate convex function in a finite set of points is not necessarily convex, even though it is convex for a univariate convex function. This result has many consequences both for the field of
Approximation by Cylinder Surfaces
DEFF Research Database (Denmark)
Randrup, Thomas
1997-01-01
We present a new method for approximation of a given surface by a cylinder surface. It is a constructive geometric method, leading to a monorail representation of the cylinder surface. By use of a weighted Gaussian image of the given surface, we determine a projection plane. In the orthogonal...
Institute of Scientific and Technical Information of China (English)
王路; 徐江荣
2015-01-01
统一色噪声近似方法对简单一维色噪声问题研究较为充分，本文将统一色噪声法应用到高度复杂的多维气固两相湍流系统之中。首先从颗粒运动Langevin方程出发，利用统一色噪声法获得两相湍流Fokker-Planck方程，然后以此为基础建立颗粒轨道两阶矩模型。文中建立的新模型成功应用于后台阶两相湍流流场的数值模拟，预报合理正确。研究表明，对于多维两相湍流系统，统一色噪声法仍然行之有效。%A unified colored-noise approximation (UCNA) method has been widely used to solve the simple one-dimensional problem, and this paper attempts to extend this method to multi-dimensional systems. Firstly, a Fokker-Planck equation is obtained by UCNA method based on the Langevin equation for particle motion, then a two-order moment trajectory model is established on this basis. The new model can be successfully used to predict the backward-facing step two-phase flow, and the simulation results agree well with the measurements. This study shows that the UCNA method is still effective in dealing with multi-dimensional two-phase turbulent systems.
Topology, calculus and approximation
Komornik, Vilmos
2017-01-01
Presenting basic results of topology, calculus of several variables, and approximation theory which are rarely treated in a single volume, this textbook includes several beautiful, but almost forgotten, classical theorems of Descartes, Erdős, Fejér, Stieltjes, and Turán. The exposition style of Topology, Calculus and Approximation follows the Hungarian mathematical tradition of Paul Erdős and others. In the first part, the classical results of Alexandroff, Cantor, Hausdorff, Helly, Peano, Radon, Tietze and Urysohn illustrate the theories of metric, topological and normed spaces. Following this, the general framework of normed spaces and Carathéodory's definition of the derivative are shown to simplify the statement and proof of various theorems in calculus and ordinary differential equations. The third and final part is devoted to interpolation, orthogonal polynomials, numerical integration, asymptotic expansions and the numerical solution of algebraic and differential equations. Students of both pure an...
Prestack traveltime approximations
Alkhalifah, Tariq Ali
2011-01-01
Most prestack traveltime relations we tend work with are based on homogeneous (or semi-homogenous, possibly effective) media approximations. This includes the multi-focusing or double square-root (DSR) and the common reflection stack (CRS) equations. Using the DSR equation, I analyze the associated eikonal form in the general source-receiver domain. Like its wave-equation counterpart, it suffers from a critical singularity for horizontally traveling waves. As a result, I derive expansion based solutions of this eikonal based on polynomial expansions in terms of the reflection and dip angles in a generally inhomogenous background medium. These approximate solutions are free of singularities and can be used to estimate travetimes for small to moderate offsets (or reflection angles) in a generally inhomogeneous medium. A Marmousi example demonstrates the usefulness of the approach. © 2011 Society of Exploration Geophysicists.
Optimization and approximation
Pedregal, Pablo
2017-01-01
This book provides a basic, initial resource, introducing science and engineering students to the field of optimization. It covers three main areas: mathematical programming, calculus of variations and optimal control, highlighting the ideas and concepts and offering insights into the importance of optimality conditions in each area. It also systematically presents affordable approximation methods. Exercises at various levels have been included to support the learning process.
Topics in Metric Approximation
Leeb, William Edward
This thesis develops effective approximations of certain metrics that occur frequently in pure and applied mathematics. We show that distances that often arise in applications, such as the Earth Mover's Distance between two probability measures, can be approximated by easily computed formulas for a wide variety of ground distances. We develop simple and easily computed characterizations both of norms measuring a function's regularity -- such as the Lipschitz norm -- and of their duals. We are particularly concerned with the tensor product of metric spaces, where the natural notion of regularity is not the Lipschitz condition but the mixed Lipschitz condition. A theme that runs throughout this thesis is that snowflake metrics (metrics raised to a power less than 1) are often better-behaved than ordinary metrics. For example, we show that snowflake metrics on finite spaces can be approximated by the average of tree metrics with a distortion bounded by intrinsic geometric characteristics of the space and not the number of points. Many of the metrics for which we characterize the Lipschitz space and its dual are snowflake metrics. We also present applications of the characterization of certain regularity norms to the problem of recovering a matrix that has been corrupted by noise. We are able to achieve an optimal rate of recovery for certain families of matrices by exploiting the relationship between mixed-variable regularity conditions and the decay of a function's coefficients in a certain orthonormal basis.
Ramalingam, S; Jayaprakash, A; Mohan, S; Karabacak, M
2011-11-01
FT-IR and FT-Raman (4000-100 cm(-1)) spectral measurements of 3-methyl-1,2-butadiene (3M12B) have been attempted in the present work. Ab-initio HF and DFT (LSDA/B3LYP/B3PW91) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies, IR intensities and Raman activities. Complete vibrational assignments on the observed spectra are made with vibrational frequencies obtained by HF and DFT (LSDA/B3LYP/B3PW91) at 6-31G(d,p) and 6-311G(d,p) basis sets. The results of the calculations have been used to simulate IR and Raman spectra for the molecule that showed good agreement with the observed spectra. The potential energy distribution (PED) corresponding to each of the observed frequencies are calculated which confirms the reliability and precision of the assignment and analysis of the vibrational fundamentals modes. The oscillation of vibrational frequencies of butadiene due to the couple of methyl group is also discussed. A study on the electronic properties such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The thermodynamic properties of the title compound at different temperatures reveal the correlations between standard heat capacities (C) standard entropies (S), and standard enthalpy changes (H).
Staying Thermal with Hartree Ensemble Approximations
Salle, M; Vink, Jeroen C
2000-01-01
Using Hartree ensemble approximations to compute the real time dynamics of scalar fields in 1+1 dimension, we find that with suitable initial conditions, approximate thermalization is achieved much faster than found in our previous work. At large times, depending on the interaction strength and temperature, the particle distribution slowly changes: the Bose-Einstein distribution of the particle densities develops classical features. We also discuss variations of our method which are numerically more efficient.
Energy Technology Data Exchange (ETDEWEB)
Chalasani, P.; Saias, I. [Los Alamos National Lab., NM (United States); Jha, S. [Carnegie Mellon Univ., Pittsburgh, PA (United States)
1996-04-08
As increasingly large volumes of sophisticated options (called derivative securities) are traded in world financial markets, determining a fair price for these options has become an important and difficult computational problem. Many valuation codes use the binomial pricing model, in which the stock price is driven by a random walk. In this model, the value of an n-period option on a stock is the expected time-discounted value of the future cash flow on an n-period stock price path. Path-dependent options are particularly difficult to value since the future cash flow depends on the entire stock price path rather than on just the final stock price. Currently such options are approximately priced by Monte carlo methods with error bounds that hold only with high probability and which are reduced by increasing the number of simulation runs. In this paper the authors show that pricing an arbitrary path-dependent option is {number_sign}-P hard. They show that certain types f path-dependent options can be valued exactly in polynomial time. Asian options are path-dependent options that are particularly hard to price, and for these they design deterministic polynomial-time approximate algorithms. They show that the value of a perpetual American put option (which can be computed in constant time) is in many cases a good approximation to the value of an otherwise identical n-period American put option. In contrast to Monte Carlo methods, the algorithms have guaranteed error bounds that are polynormally small (and in some cases exponentially small) in the maturity n. For the error analysis they derive large-deviation results for random walks that may be of independent interest.
Finite elements and approximation
Zienkiewicz, O C
2006-01-01
A powerful tool for the approximate solution of differential equations, the finite element is extensively used in industry and research. This book offers students of engineering and physics a comprehensive view of the principles involved, with numerous illustrative examples and exercises.Starting with continuum boundary value problems and the need for numerical discretization, the text examines finite difference methods, weighted residual methods in the context of continuous trial functions, and piecewise defined trial functions and the finite element method. Additional topics include higher o
Rational approximations to fluid properties
Kincaid, J. M.
1990-05-01
The purpose of this report is to summarize some results that were presented at the Spring AIChE meeting in Orlando, Florida (20 March 1990). We report on recent attempts to develop a systematic method, based on the technique of rational approximation, for creating mathematical models of real-fluid equations of state and related properties. Equation-of-state models for real fluids are usually created by selecting a function tilde p(T,rho) that contains a set of parameters (gamma sub i); the (gamma sub i) is chosen such that tilde p(T,rho) provides a good fit to the experimental data. (Here p is the pressure, T the temperature and rho is the density). In most cases, a nonlinear least-squares numerical method is used to determine (gamma sub i). There are several drawbacks to this method: one has essentially to guess what tilde p(T,rho) should be; the critical region is seldom fit very well and nonlinear numerical methods are time consuming and sometimes not very stable. The rational approximation approach we describe may eliminate all of these drawbacks. In particular, it lets the data choose the function tilde p(T,rho) and its numerical implementation involves only linear algorithms.
Approximate Bayesian computation.
Directory of Open Access Journals (Sweden)
Mikael Sunnåker
Full Text Available Approximate Bayesian computation (ABC constitutes a class of computational methods rooted in Bayesian statistics. In all model-based statistical inference, the likelihood function is of central importance, since it expresses the probability of the observed data under a particular statistical model, and thus quantifies the support data lend to particular values of parameters and to choices among different models. For simple models, an analytical formula for the likelihood function can typically be derived. However, for more complex models, an analytical formula might be elusive or the likelihood function might be computationally very costly to evaluate. ABC methods bypass the evaluation of the likelihood function. In this way, ABC methods widen the realm of models for which statistical inference can be considered. ABC methods are mathematically well-founded, but they inevitably make assumptions and approximations whose impact needs to be carefully assessed. Furthermore, the wider application domain of ABC exacerbates the challenges of parameter estimation and model selection. ABC has rapidly gained popularity over the last years and in particular for the analysis of complex problems arising in biological sciences (e.g., in population genetics, ecology, epidemiology, and systems biology.
Roy, Swapnoneel; Thakur, Ashok Kumar
2008-01-01
Genome rearrangements have been modelled by a variety of primitives such as reversals, transpositions, block moves and block interchanges. We consider such a genome rearrangement primitive Strip Exchanges. Given a permutation, the challenge is to sort it by using minimum number of strip exchanges. A strip exchanging move interchanges the positions of two chosen strips so that they merge with other strips. The strip exchange problem is to sort a permutation using minimum number of strip exchanges. We present here the first non-trivial 2-approximation algorithm to this problem. We also observe that sorting by strip-exchanges is fixed-parameter-tractable. Lastly we discuss the application of strip exchanges in a different area Optical Character Recognition (OCR) with an example.
Approximation by Cylinder Surfaces
DEFF Research Database (Denmark)
Randrup, Thomas
1997-01-01
We present a new method for approximation of a given surface by a cylinder surface. It is a constructive geometric method, leading to a monorail representation of the cylinder surface. By use of a weighted Gaussian image of the given surface, we determine a projection plane. In the orthogonal...... projection of the surface onto this plane, a reference curve is determined by use of methods for thinning of binary images. Finally, the cylinder surface is constructed as follows: the directrix of the cylinder surface is determined by a least squares method minimizing the distance to the points...... in the projection within a tolerance given by the reference curve, and the rulings are lines perpendicular to the projection plane. Application of the method in ship design is given....
S-Approximation: A New Approach to Algebraic Approximation
Directory of Open Access Journals (Sweden)
M. R. Hooshmandasl
2014-01-01
Full Text Available We intend to study a new class of algebraic approximations, called S-approximations, and their properties. We have shown that S-approximations can be used for applied problems which cannot be modeled by inclusion based approximations. Also, in this work, we studied a subclass of S-approximations, called Sℳ-approximations, and showed that this subclass preserves most of the properties of inclusion based approximations but is not necessarily inclusionbased. The paper concludes by studying some basic operations on S-approximations and counting the number of S-min functions.
Saravanan, S; Balachandran, V
2015-03-05
The experimental and theoretical study on the structures and vibrations of 4-hexylacetophenone (abbreviated as 4HAP) are presented. The FT-IR and FT-Raman spectra of the title compound have been recorded in the region 4000-400cm(-1) and 3500-100cm(-1) respectively. The molecular structures, vibrational wavenumbers, infrared intensities and Raman activities were calculated using DFT (B3LYP and LSDA) method with 6-311++G(d,p) basis set. The most stable conformer of 4HAP is identified from the computational results. The assignments of the vibrational spectra have been carried out with the aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMEF). The linear polarizability (α) and the first hyperpolarizability (βtot) values of the investigated molecule have been computed using B3LYP and LSDA with 6-311++G(d,p) basis set. Stability of the molecule arising from hyper conjugative interaction and charge transfer delocalization has been analyzed using natural bond orbital (NBO) analysis. The molecule orbital contributions are studied by density of energy states (DOSs). UV-Vis spectrum and effects of solvents have been discussed effects of solvents have been discussed and the electronic properties such as HOMO and LUMO energies were determined by time-dependent TD-DFT approach. Fukui function and Mulliken analysis on atomic charges of the title compound have been calculated. Finally, electrophilic and nucleophilic descriptors of the title molecule have been calculated.
Prestack traveltime approximations
Alkhalifah, Tariq Ali
2012-05-01
Many of the explicit prestack traveltime relations used in practice are based on homogeneous (or semi-homogenous, possibly effective) media approximations. This includes the multifocusing, based on the double square-root (DSR) equation, and the common reflection stack (CRS) approaches. Using the DSR equation, I constructed the associated eikonal form in the general source-receiver domain. Like its wave-equation counterpart, it suffers from a critical singularity for horizontally traveling waves. As a result, I recasted the eikonal in terms of the reflection angle, and thus, derived expansion based solutions of this eikonal in terms of the difference between the source and receiver velocities in a generally inhomogenous background medium. The zero-order term solution, corresponding to ignoring the lateral velocity variation in estimating the prestack part, is free of singularities and can be used to estimate traveltimes for small to moderate offsets (or reflection angles) in a generally inhomogeneous medium. The higher-order terms include limitations for horizontally traveling waves, however, we can readily enforce stability constraints to avoid such singularities. In fact, another expansion over reflection angle can help us avoid these singularities by requiring the source and receiver velocities to be different. On the other hand, expansions in terms of reflection angles result in singularity free equations. For a homogenous background medium, as a test, the solutions are reasonably accurate to large reflection and dip angles. A Marmousi example demonstrated the usefulness and versatility of the formulation. © 2012 Society of Exploration Geophysicists.
Insight into Structural Phase Transitions from Density Functional Theory
Ruzsinszky, Adrienn
2014-03-01
Structural phase transitions caused by high pressure or temperature are very relevant in materials science. The high pressure transitions are essential to understand the interior of planets. Pressure or temperature induced phase transitions can be relevant to understand other phase transitions in strongly correlated systems or molecular crystals.Phase transitions are important also from the aspect of method development. Lower level density functionals, LSDA and GGAs all fail to predict the lattice parameters of different polymorphs and the phase transition parameters at the same time. At this time only nonlocal density functionals like HSE and RPA have been proved to resolve the geometry-energy dilemma to some extent in structural phase transitions. In this talk I will report new results from the MGGA_MS family of meta-GGAs and give an insight why this type of meta-GGAs can give a systematic improvement of the geometry and phase transition parameters together. I will also present results from the RPA and show a possible way to improve beyond RPA.
Operators of Approximations and Approximate Power Set Spaces
Institute of Scientific and Technical Information of China (English)
ZHANG Xian-yong; MO Zhi-wen; SHU Lan
2004-01-01
Boundary inner and outer operators are introduced; and union, intersection, complement operators of approximations are redefined. The approximation operators have a good property of maintaining union, intersection, complement operators, so the rough set theory has been enriched from the operator-oriented and set-oriented views. Approximate power set spaces are defined, and it is proved that the approximation operators are epimorphisms from power set space to approximate power set spaces. Some basic properties of approximate power set space are got by epimorphisms in contrast to power set space.
Electronic structure and magnetic anisotropy of CrO2
Toropova, A.; Kotliar, G.; Savrasov, S. Y.; Oudovenko, V. S.
2005-05-01
The problem of importance of strong correlations for the electronic structure, transport, and magnetic properties of half-metallic ferromagnetic CrO2 is addressed by performing density functional electronic structure calculations in the local spin density approximation (LSDA) as well as using the LSDA+U method. It is shown that the corresponding low-temperature experimental data are best fitted without accounting for the Hubbard U corrections. We conclude that the ordered phase of CrO2 is weakly correlated.
Approximately-Balanced Drilling in Daqing Oilfield
Institute of Scientific and Technical Information of China (English)
Xia Bairu; Zheng Xiuhua; Li Guoqing; Tian Tuo
2004-01-01
The Daqing oilfield is a multilayered heterogeneous oil field where the pressure are different in the same vertical profile causing many troubles to the adjustment well drillings. The approximately-balanced drilling technique has been developed and proved to be efficient and successful in Daqing oilfield. This paper discusses the application of approximately-balanced drilling technique under the condition of multilayered pressure in Daqing oilfield, including the prediction of formation pressure, the pressure discharge technique for the drilling well and the control of the density of drilling fluid.
Excluded-Volume Approximation for Supernova Matter
Yudin, A V
2014-01-01
A general scheme of the excluded-volume approximation as applied to multicomponent systems with an arbitrary degree of degeneracy has been developed. This scheme also admits an allowance for additional interactions between the components of a system. A specific form of the excluded-volume approximation for investigating supernova matter at subnuclear densities has been found from comparison with the hard-sphere model. The possibility of describing the phase transition to uniform nuclear matter in terms of the formalism under consideration is discussed.
Static correlation beyond the random phase approximation
DEFF Research Database (Denmark)
Olsen, Thomas; Thygesen, Kristian Sommer
2014-01-01
We investigate various approximations to the correlation energy of a H2 molecule in the dissociation limit, where the ground state is poorly described by a single Slater determinant. The correlation energies are derived from the density response function and it is shown that response functions...... derived from Hedin's equations (Random Phase Approximation (RPA), Time-dependent Hartree-Fock (TDHF), Bethe-Salpeter equation (BSE), and Time-Dependent GW) all reproduce the correct dissociation limit. We also show that the BSE improves the correlation energies obtained within RPA and TDHF significantly...
International Conference Approximation Theory XV
Schumaker, Larry
2017-01-01
These proceedings are based on papers presented at the international conference Approximation Theory XV, which was held May 22–25, 2016 in San Antonio, Texas. The conference was the fifteenth in a series of meetings in Approximation Theory held at various locations in the United States, and was attended by 146 participants. The book contains longer survey papers by some of the invited speakers covering topics such as compressive sensing, isogeometric analysis, and scaling limits of polynomials and entire functions of exponential type. The book also includes papers on a variety of current topics in Approximation Theory drawn from areas such as advances in kernel approximation with applications, approximation theory and algebraic geometry, multivariate splines for applications, practical function approximation, approximation of PDEs, wavelets and framelets with applications, approximation theory in signal processing, compressive sensing, rational interpolation, spline approximation in isogeometric analysis, a...
Comparison of approximations to the transition rate in the DDHMS preequilibrium model
Energy Technology Data Exchange (ETDEWEB)
Brito, L.; Carlson, B.V., E-mail: britoluc@ita.br [Instituto Tecnologia de Aeronautica (ITA), Sao Jose dos Campos, SP (Brazil)
2014-07-01
The double differential hybrid Monte Carlo simulation model (DDHMS) originally used exciton model densities and transition densities with approximate angular distributions obtained using linear momentum conservation. Because the model uses only the simplest transition rates, calculations using more complex approximations to these are still viable. We compare calculations using the original approximation to one using a nonrelativistic Fermi gas transition densities with the approximate angular distributions and with exact nonrelativistic and relativistic transition transition densities. (author)
Hierarchical low-rank approximation for high dimensional approximation
Nouy, Anthony
2016-01-07
Tensor methods are among the most prominent tools for the numerical solution of high-dimensional problems where functions of multiple variables have to be approximated. Such high-dimensional approximation problems naturally arise in stochastic analysis and uncertainty quantification. In many practical situations, the approximation of high-dimensional functions is made computationally tractable by using rank-structured approximations. In this talk, we present algorithms for the approximation in hierarchical tensor format using statistical methods. Sparse representations in a given tensor format are obtained with adaptive or convex relaxation methods, with a selection of parameters using crossvalidation methods.
Nonlinear Approximation Using Gaussian Kernels
Hangelbroek, Thomas
2009-01-01
It is well-known that non-linear approximation has an advantage over linear schemes in the sense that it provides comparable approximation rates to those of the linear schemes, but to a larger class of approximands. This was established for spline approximations and for wavelet approximations, and more recently for homogeneous radial basis function (surface spline) approximations. However, no such results are known for the Gaussian function. The crux of the difficulty lies in the necessity to vary the tension parameter in the Gaussian function spatially according to local information about the approximand: error analysis of Gaussian approximation schemes with varying tension are, by and large, an elusive target for approximators. We introduce and analyze in this paper a new algorithm for approximating functions using translates of Gaussian functions with varying tension parameters. Our scheme is sophisticated to a degree that it employs even locally Gaussians with varying tensions, and that it resolves local ...
Forms of Approximate Radiation Transport
Brunner, G
2002-01-01
Photon radiation transport is described by the Boltzmann equation. Because this equation is difficult to solve, many different approximate forms have been implemented in computer codes. Several of the most common approximations are reviewed, and test problems illustrate the characteristics of each of the approximations. This document is designed as a tutorial so that code users can make an educated choice about which form of approximate radiation transport to use for their particular simulation.
Approximation by Multivariate Singular Integrals
Anastassiou, George A
2011-01-01
Approximation by Multivariate Singular Integrals is the first monograph to illustrate the approximation of multivariate singular integrals to the identity-unit operator. The basic approximation properties of the general multivariate singular integral operators is presented quantitatively, particularly special cases such as the multivariate Picard, Gauss-Weierstrass, Poisson-Cauchy and trigonometric singular integral operators are examined thoroughly. This book studies the rate of convergence of these operators to the unit operator as well as the related simultaneous approximation. The last cha
Approximations of fractional Brownian motion
Li, Yuqiang; 10.3150/10-BEJ319
2012-01-01
Approximations of fractional Brownian motion using Poisson processes whose parameter sets have the same dimensions as the approximated processes have been studied in the literature. In this paper, a special approximation to the one-parameter fractional Brownian motion is constructed using a two-parameter Poisson process. The proof involves the tightness and identification of finite-dimensional distributions.
Approximation by planar elastic curves
DEFF Research Database (Denmark)
Brander, David; Gravesen, Jens; Nørbjerg, Toke Bjerge
2016-01-01
We give an algorithm for approximating a given plane curve segment by a planar elastic curve. The method depends on an analytic representation of the space of elastic curve segments, together with a geometric method for obtaining a good initial guess for the approximating curve. A gradient......-driven optimization is then used to find the approximating elastic curve....
International Conference Approximation Theory XIV
Schumaker, Larry
2014-01-01
This volume developed from papers presented at the international conference Approximation Theory XIV, held April 7–10, 2013 in San Antonio, Texas. The proceedings contains surveys by invited speakers, covering topics such as splines on non-tensor-product meshes, Wachspress and mean value coordinates, curvelets and shearlets, barycentric interpolation, and polynomial approximation on spheres and balls. Other contributed papers address a variety of current topics in approximation theory, including eigenvalue sequences of positive integral operators, image registration, and support vector machines. This book will be of interest to mathematicians, engineers, and computer scientists working in approximation theory, computer-aided geometric design, numerical analysis, and related approximation areas.
Exact constants in approximation theory
Korneichuk, N
1991-01-01
This book is intended as a self-contained introduction for non-specialists, or as a reference work for experts, to the particular area of approximation theory that is concerned with exact constants. The results apply mainly to extremal problems in approximation theory, which in turn are closely related to numerical analysis and optimization. The book encompasses a wide range of questions and problems: best approximation by polynomials and splines; linear approximation methods, such as spline-approximation; optimal reconstruction of functions and linear functionals. Many of the results are base
Magnus approximation for neutrino oscillations with three flavors in matter
Energy Technology Data Exchange (ETDEWEB)
Aguilar-Arevalo, Alexis A; D' Olivo, Juan Carlos, E-mail: alexis@nucleares.unam.m, E-mail: dolivo@nucleares.unam.m [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, Apartado Postal 70-543, 04510, Distrito Federal (Mexico)
2010-01-01
The Magnus expansion of the evolution operator is used to find approximate analytical solutions to the problem of three neutrino oscillations in matter with varying density. Survival probabilities are calculated for the case of solar and supernova neutrinos.
BDD Minimization for Approximate Computing
Soeken, Mathias; Grosse, Daniel; Chandrasekharan, Arun; Drechsler, Rolf
2016-01-01
We present Approximate BDD Minimization (ABM) as a problem that has application in approximate computing. Given a BDD representation of a multi-output Boolean function, ABM asks whether there exists another function that has a smaller BDD representation but meets a threshold w.r.t. an error metric. We present operators to derive approximated functions and present algorithms to exactly compute the error metrics directly on the BDD representation. An experimental evaluation demonstrates the app...
Tree wavelet approximations with applications
Institute of Scientific and Technical Information of China (English)
XU Yuesheng; ZOU Qingsong
2005-01-01
We construct a tree wavelet approximation by using a constructive greedy scheme(CGS). We define a function class which contains the functions whose piecewise polynomial approximations generated by the CGS have a prescribed global convergence rate and establish embedding properties of this class. We provide sufficient conditions on a tree index set and on bi-orthogonal wavelet bases which ensure optimal order of convergence for the wavelet approximations encoded on the tree index set using the bi-orthogonal wavelet bases. We then show that if we use the tree index set associated with the partition generated by the CGS to encode a wavelet approximation, it gives optimal order of convergence.
On Nonlinear Approximations to Cosmic Problems with Mixed Boundary Conditions
Mancinelli, Paul J.; Yahil, Amos; Ganon, Galit; Dekel, Avishai
1993-01-01
Nonlinear approximations to problems with mixed boundary conditions are useful for predicting large-scale streaming velocities from the density field, or vice-versa. We evaluate the schemes of Bernardeau \\cite{bernardeau92}, Gramann \\cite{gramann93}, and Nusser \\etal \\cite{nusser91}, using smoothed density and velocity fields obtained from $N$-body simulations of a CDM universe. The approximation of Nusser \\etal is overall the most accurate and robust. For Gaussian smoothing of 1000\\kms\\ the ...
Diophantine approximation and automorphic spectrum
Ghosh, Anish; Nevo, Amos
2010-01-01
The present paper establishes qunatitative estimates on the rate of diophantine approximation in homogeneous varieties of semisimple algebraic groups. The estimates established generalize and improve previous ones, and are sharp in a number of cases. We show that the rate of diophantine approximation is controlled by the spectrum of the automorphic representation, and is thus subject to the generalised Ramanujan conjectures.
Some results in Diophantine approximation
DEFF Research Database (Denmark)
the basic concepts on which the papers build. Among other it introduces metric Diophantine approximation, Mahler’s approach on algebraic approximation, the Hausdorff measure, and properties of the formal Laurent series over Fq. The introduction ends with a discussion on Mahler’s problem when considered...
Uniform approximation by (quantum) polynomials
Drucker, A.; de Wolf, R.
2011-01-01
We show that quantum algorithms can be used to re-prove a classical theorem in approximation theory, Jackson's Theorem, which gives a nearly-optimal quantitative version of Weierstrass's Theorem on uniform approximation of continuous functions by polynomials. We provide two proofs, based respectivel
Global approximation of convex functions
Azagra, D
2011-01-01
We show that for every (not necessarily bounded) open convex subset $U$ of $\\R^n$, every (not necessarily Lipschitz or strongly) convex function $f:U\\to\\R$ can be approximated by real analytic convex functions, uniformly on all of $U$. In doing so we provide a technique which transfers results on uniform approximation on bounded sets to results on uniform approximation on unbounded sets, in such a way that not only convexity and $C^k$ smoothness, but also local Lipschitz constants, minimizers, order, and strict or strong convexity, are preserved. This transfer method is quite general and it can also be used to obtain new results on approximation of convex functions defined on Riemannian manifolds or Banach spaces. We also provide a characterization of the class of convex functions which can be uniformly approximated on $\\R^n$ by strongly convex functions.
Approximate circuits for increased reliability
Energy Technology Data Exchange (ETDEWEB)
Hamlet, Jason R.; Mayo, Jackson R.
2015-08-18
Embodiments of the invention describe a Boolean circuit having a voter circuit and a plurality of approximate circuits each based, at least in part, on a reference circuit. The approximate circuits are each to generate one or more output signals based on values of received input signals. The voter circuit is to receive the one or more output signals generated by each of the approximate circuits, and is to output one or more signals corresponding to a majority value of the received signals. At least some of the approximate circuits are to generate an output value different than the reference circuit for one or more input signal values; however, for each possible input signal value, the majority values of the one or more output signals generated by the approximate circuits and received by the voter circuit correspond to output signal result values of the reference circuit.
Approximate circuits for increased reliability
Energy Technology Data Exchange (ETDEWEB)
Hamlet, Jason R.; Mayo, Jackson R.
2015-12-22
Embodiments of the invention describe a Boolean circuit having a voter circuit and a plurality of approximate circuits each based, at least in part, on a reference circuit. The approximate circuits are each to generate one or more output signals based on values of received input signals. The voter circuit is to receive the one or more output signals generated by each of the approximate circuits, and is to output one or more signals corresponding to a majority value of the received signals. At least some of the approximate circuits are to generate an output value different than the reference circuit for one or more input signal values; however, for each possible input signal value, the majority values of the one or more output signals generated by the approximate circuits and received by the voter circuit correspond to output signal result values of the reference circuit.
Institute of Scientific and Technical Information of China (English)
陈祥磊; 孔伟; 杜淮江; 叶邦角
2009-01-01
On the basis of local density approximation, superposed-neutral-atom model and the finite-difference method (SNA-FD) are used to calculate the positron bulk lifetime and positron monovacancy lifetime in crystals of elements of the periodic table. The distribution of positron wavefunction and positron annihilation rate are analyzed. The calculated results of positron bulk lifetime in elementary substance agree well with the experiment results in literatures, which shows that the method of SNA-FD is an effective method in the study of positron annihilation in elementary substance.%在局域密度近似理论(LDA)的基础上用中性原子叠加模型和有限插分方法(SNA-FD)计算了元素周期表中各种元素单晶的正电子体寿命和单空位寿命.分析了不同结构的单晶中自由正电子的分布信息和湮没信息.元素单晶的正电子寿命计算值与文献中的实验测量值相符合,表明LDA基础上的SNA-FD方法可以作为单晶中正电子湮没理论计算的有效研究手段.
Estimating Mutual Information by Local Gaussian Approximation
Gao, Shuyang; Galstyan, Aram
2015-01-01
Estimating mutual information (MI) from samples is a fundamental problem in statistics, machine learning, and data analysis. Recently it was shown that a popular class of non-parametric MI estimators perform very poorly for strongly dependent variables and have sample complexity that scales exponentially with the true MI. This undesired behavior was attributed to the reliance of those estimators on local uniformity of the underlying (and unknown) probability density function. Here we present a novel semi-parametric estimator of mutual information, where at each sample point, densities are {\\em locally} approximated by a Gaussians distribution. We demonstrate that the estimator is asymptotically unbiased. We also show that the proposed estimator has a superior performance compared to several baselines, and is able to accurately measure relationship strengths over many orders of magnitude.
An approximate version of Sidorenko's conjecture
Conlon, David; Sudakov, Benny
2010-01-01
A beautiful conjecture of Erd\\H{o}s-Simonovits and Sidorenko states that if H is a bipartite graph, then the random graph with edge density p has in expectation asymptotically the minimum number of copies of H over all graphs of the same order and edge density. This conjecture also has an equivalent analytic form and has connections to a broad range of topics, such as matrix theory, Markov chains, graph limits, and quasirandomness. Here we prove the conjecture if H has a vertex complete to the other part, and deduce an approximate version of the conjecture for all H. Furthermore, for a large class of bipartite graphs, we prove a stronger stability result which answers a question of Chung, Graham, and Wilson on quasirandomness for these graphs.
Rytov approximation in electron scattering
Krehl, Jonas; Lubk, Axel
2017-06-01
In this work we introduce the Rytov approximation in the scope of high-energy electron scattering with the motivation of developing better linear models for electron scattering. Such linear models play an important role in tomography and similar reconstruction techniques. Conventional linear models, such as the phase grating approximation, have reached their limits in current and foreseeable applications, most importantly in achieving three-dimensional atomic resolution using electron holographic tomography. The Rytov approximation incorporates propagation effects which are the most pressing limitation of conventional models. While predominately used in the weak-scattering regime of light microscopy, we show that the Rytov approximation can give reasonable results in the inherently strong-scattering regime of transmission electron microscopy.
Rollout sampling approximate policy iteration
Dimitrakakis, C.; Lagoudakis, M.G.
2008-01-01
Several researchers have recently investigated the connection between reinforcement learning and classification. We are motivated by proposals of approximate policy iteration schemes without value functions, which focus on policy representation using classifiers and address policy learning as a
Approximate common divisors via lattices
Cohn, Henry
2011-01-01
We analyze the multivariate generalization of Howgrave-Graham's algorithm for the approximate common divisor problem. In the m-variable case with modulus N and approximate common divisor of size N^beta, this improves the size of the error tolerated from N^(beta^2) to N^(beta^((m+1)/m)), under a commonly used heuristic assumption. This gives a more detailed analysis of the hardness assumption underlying the recent fully homomorphic cryptosystem of van Dijk, Gentry, Halevi, and Vaikuntanathan. While these results do not challenge the suggested parameters, a 2^sqrt(n) approximation algorithm for lattice basis reduction in n dimensions could be used to break these parameters. We have implemented our algorithm, and it performs better in practice than the theoretical analysis suggests. Our results fit into a broader context of analogies between cryptanalysis and coding theory. The multivariate approximate common divisor problem is the number-theoretic analogue of noisy multivariate polynomial interpolation, and we ...
Approximate Implicitization Using Linear Algebra
Directory of Open Access Journals (Sweden)
Oliver J. D. Barrowclough
2012-01-01
Full Text Available We consider a family of algorithms for approximate implicitization of rational parametric curves and surfaces. The main approximation tool in all of the approaches is the singular value decomposition, and they are therefore well suited to floating-point implementation in computer-aided geometric design (CAGD systems. We unify the approaches under the names of commonly known polynomial basis functions and consider various theoretical and practical aspects of the algorithms. We offer new methods for a least squares approach to approximate implicitization using orthogonal polynomials, which tend to be faster and more numerically stable than some existing algorithms. We propose several simple propositions relating the properties of the polynomial bases to their implicit approximation properties.
Binary nucleation beyond capillarity approximation
Kalikmanov, V.I.
2010-01-01
Large discrepancies between binary classical nucleation theory (BCNT) and experiments result from adsorption effects and inability of BCNT, based on the phenomenological capillarity approximation, to treat small clusters. We propose a model aimed at eliminating both of these deficiencies. Adsorption
Weighted approximation with varying weight
Totik, Vilmos
1994-01-01
A new construction is given for approximating a logarithmic potential by a discrete one. This yields a new approach to approximation with weighted polynomials of the form w"n"(" "= uppercase)P"n"(" "= uppercase). The new technique settles several open problems, and it leads to a simple proof for the strong asymptotics on some L p(uppercase) extremal problems on the real line with exponential weights, which, for the case p=2, are equivalent to power- type asymptotics for the leading coefficients of the corresponding orthogonal polynomials. The method is also modified toyield (in a sense) uniformly good approximation on the whole support. This allows one to deduce strong asymptotics in some L p(uppercase) extremal problems with varying weights. Applications are given, relating to fast decreasing polynomials, asymptotic behavior of orthogonal polynomials and multipoint Pade approximation. The approach is potential-theoretic, but the text is self-contained.
Nonlinear approximation with redundant dictionaries
DEFF Research Database (Denmark)
Borup, Lasse; Nielsen, M.; Gribonval, R.
2005-01-01
In this paper we study nonlinear approximation and data representation with redundant function dictionaries. In particular, approximation with redundant wavelet bi-frame systems is studied in detail. Several results for orthonormal wavelets are generalized to the redundant case. In general......, for a wavelet bi-frame system the approximation properties are limited by the number of vanishing moments of the system. In some cases this can be overcome by oversampling, but at a price of replacing the canonical expansion by another linear expansion. Moreover, for special non-oversampled wavelet bi-frames we...... can obtain good approximation properties not restricted by the number of vanishing moments, but again without using the canonical expansion....
Mathematical algorithms for approximate reasoning
Murphy, John H.; Chay, Seung C.; Downs, Mary M.
1988-01-01
Most state of the art expert system environments contain a single and often ad hoc strategy for approximate reasoning. Some environments provide facilities to program the approximate reasoning algorithms. However, the next generation of expert systems should have an environment which contain a choice of several mathematical algorithms for approximate reasoning. To meet the need for validatable and verifiable coding, the expert system environment must no longer depend upon ad hoc reasoning techniques but instead must include mathematically rigorous techniques for approximate reasoning. Popular approximate reasoning techniques are reviewed, including: certainty factors, belief measures, Bayesian probabilities, fuzzy logic, and Shafer-Dempster techniques for reasoning. A group of mathematically rigorous algorithms for approximate reasoning are focused on that could form the basis of a next generation expert system environment. These algorithms are based upon the axioms of set theory and probability theory. To separate these algorithms for approximate reasoning various conditions of mutual exclusivity and independence are imposed upon the assertions. Approximate reasoning algorithms presented include: reasoning with statistically independent assertions, reasoning with mutually exclusive assertions, reasoning with assertions that exhibit minimum overlay within the state space, reasoning with assertions that exhibit maximum overlay within the state space (i.e. fuzzy logic), pessimistic reasoning (i.e. worst case analysis), optimistic reasoning (i.e. best case analysis), and reasoning with assertions with absolutely no knowledge of the possible dependency among the assertions. A robust environment for expert system construction should include the two modes of inference: modus ponens and modus tollens. Modus ponens inference is based upon reasoning towards the conclusion in a statement of logical implication, whereas modus tollens inference is based upon reasoning away
Twisted inhomogeneous Diophantine approximation and badly approximable sets
Harrap, Stephen
2010-01-01
For any real pair i, j geq 0 with i+j=1 let Bad(i, j) denote the set of (i, j)-badly approximable pairs. That is, Bad(i, j) consists of irrational vectors x:=(x_1, x_2) in R^2 for which there exists a positive constant c(x) such that max {||qx_1||^(-i), ||qx_2||^(-j)} > c(x)/q for all q in N. Building on a result of Kurzweil, a new characterization of the set Bad(i, j) in terms of `well-approximable' vectors in the area of `twisted' inhomogeneous Diophantine approximation is established. In addition, it is shown that Bad^x(i, j), the `twisted' inhomogeneous analogue of Bad(i, j), has full Hausdorff dimension 2 when x is chosen from the set Bad(i, j).
Reinforcement Learning via AIXI Approximation
Veness, Joel; Hutter, Marcus; Silver, David
2010-01-01
This paper introduces a principled approach for the design of a scalable general reinforcement learning agent. This approach is based on a direct approximation of AIXI, a Bayesian optimality notion for general reinforcement learning agents. Previously, it has been unclear whether the theory of AIXI could motivate the design of practical algorithms. We answer this hitherto open question in the affirmative, by providing the first computationally feasible approximation to the AIXI agent. To develop our approximation, we introduce a Monte Carlo Tree Search algorithm along with an agent-specific extension of the Context Tree Weighting algorithm. Empirically, we present a set of encouraging results on a number of stochastic, unknown, and partially observable domains.
Approximate Matching of Hierarchial Data
DEFF Research Database (Denmark)
Augsten, Nikolaus
The goal of this thesis is to design, develop, and evaluate new methods for the approximate matching of hierarchical data represented as labeled trees. In approximate matching scenarios two items should be matched if they are similar. Computing the similarity between labeled trees is hard...... as in addition to the data values also the structure must be considered. A well-known measure for comparing trees is the tree edit distance. It is computationally expensive and leads to a prohibitively high run time. Our solution for the approximate matching of hierarchical data are pq-grams. The pq...... formally proof that the pq-gram index can be incrementally updated based on the log of edit operations without reconstructing intermediate tree versions. The incremental update is independent of the data size and scales to a large number of changes in the data. We introduce windowed pq...
Concept Approximation between Fuzzy Ontologies
Institute of Scientific and Technical Information of China (English)
无
2006-01-01
Fuzzy ontologies are efficient tools to handle fuzzy and uncertain knowledge on the semantic web; but there are heterogeneity problems when gaining interoperability among different fuzzy ontologies. This paper uses concept approximation between fuzzy ontologies based on instances to solve the heterogeneity problems. It firstly proposes an instance selection technology based on instance clustering and weighting to unify the fuzzy interpretation of different ontologies and reduce the number of instances to increase the efficiency. Then the paper resolves the problem of computing the approximations of concepts into the problem of computing the least upper approximations of atom concepts. It optimizes the search strategies by extending atom concept sets and defining the least upper bounds of concepts to reduce the searching space of the problem. An efficient algorithm for searching the least upper bounds of concept is given.
Approximating Graphic TSP by Matchings
Mömke, Tobias
2011-01-01
We present a framework for approximating the metric TSP based on a novel use of matchings. Traditionally, matchings have been used to add edges in order to make a given graph Eulerian, whereas our approach also allows for the removal of certain edges leading to a decreased cost. For the TSP on graphic metrics (graph-TSP), the approach yields a 1.461-approximation algorithm with respect to the Held-Karp lower bound. For graph-TSP restricted to a class of graphs that contains degree three bounded and claw-free graphs, we show that the integrality gap of the Held-Karp relaxation matches the conjectured ratio 4/3. The framework allows for generalizations in a natural way and also leads to a 1.586-approximation algorithm for the traveling salesman path problem on graphic metrics where the start and end vertices are prespecified.
Diophantine approximation and Dirichlet series
Queffélec, Hervé
2013-01-01
This self-contained book will benefit beginners as well as researchers. It is devoted to Diophantine approximation, the analytic theory of Dirichlet series, and some connections between these two domains, which often occur through the Kronecker approximation theorem. Accordingly, the book is divided into seven chapters, the first three of which present tools from commutative harmonic analysis, including a sharp form of the uncertainty principle, ergodic theory and Diophantine approximation to be used in the sequel. A presentation of continued fraction expansions, including the mixing property of the Gauss map, is given. Chapters four and five present the general theory of Dirichlet series, with classes of examples connected to continued fractions, the famous Bohr point of view, and then the use of random Dirichlet series to produce non-trivial extremal examples, including sharp forms of the Bohnenblust-Hille theorem. Chapter six deals with Hardy-Dirichlet spaces, which are new and useful Banach spaces of anal...
Approximation methods in probability theory
Čekanavičius, Vydas
2016-01-01
This book presents a wide range of well-known and less common methods used for estimating the accuracy of probabilistic approximations, including the Esseen type inversion formulas, the Stein method as well as the methods of convolutions and triangle function. Emphasising the correct usage of the methods presented, each step required for the proofs is examined in detail. As a result, this textbook provides valuable tools for proving approximation theorems. While Approximation Methods in Probability Theory will appeal to everyone interested in limit theorems of probability theory, the book is particularly aimed at graduate students who have completed a standard intermediate course in probability theory. Furthermore, experienced researchers wanting to enlarge their toolkit will also find this book useful.
Approximate Sparse Regularized Hyperspectral Unmixing
Directory of Open Access Journals (Sweden)
Chengzhi Deng
2014-01-01
Full Text Available Sparse regression based unmixing has been recently proposed to estimate the abundance of materials present in hyperspectral image pixel. In this paper, a novel sparse unmixing optimization model based on approximate sparsity, namely, approximate sparse unmixing (ASU, is firstly proposed to perform the unmixing task for hyperspectral remote sensing imagery. And then, a variable splitting and augmented Lagrangian algorithm is introduced to tackle the optimization problem. In ASU, approximate sparsity is used as a regularizer for sparse unmixing, which is sparser than l1 regularizer and much easier to be solved than l0 regularizer. Three simulated and one real hyperspectral images were used to evaluate the performance of the proposed algorithm in comparison to l1 regularizer. Experimental results demonstrate that the proposed algorithm is more effective and accurate for hyperspectral unmixing than state-of-the-art l1 regularizer.
Transfinite Approximation of Hindman's Theorem
Beiglböck, Mathias
2010-01-01
Hindman's Theorem states that in any finite coloring of the integers, there is an infinite set all of whose finite sums belong to the same color. This is much stronger than the corresponding finite form, stating that in any finite coloring of the integers there are arbitrarily long finite sets with the same property. We extend the finite form of Hindman's Theorem to a "transfinite" version for each countable ordinal, and show that Hindman's Theorem is equivalent to the appropriate transfinite approximation holding for every countable ordinal. We then give a proof of Hindman's Theorem by directly proving these transfinite approximations.
Tree wavelet approximations with applications
Institute of Scientific and Technical Information of China (English)
无
2005-01-01
[1]Baraniuk, R. G., DeVore, R. A., Kyriazis, G., Yu, X. M., Near best tree approximation, Adv. Comput. Math.,2002, 16: 357-373.[2]Cohen, A., Dahmen, W., Daubechies, I., DeVore, R., Tree approximation and optimal encoding, Appl. Comput.Harmonic Anal., 2001, 11: 192-226.[3]Dahmen, W., Schneider, R., Xu, Y., Nonlinear functionals of wavelet expansions-adaptive reconstruction and fast evaluation, Numer. Math., 2000, 86: 49-101.[4]DeVore, R. A., Nonlinear approximation, Acta Numer., 1998, 7: 51-150.[5]Davis, G., Mallat, S., Avellaneda, M., Adaptive greedy approximations, Const. Approx., 1997, 13: 57-98.[6]DeVore, R. A., Temlyakov, V. N., Some remarks on greedy algorithms, Adv. Comput. Math., 1996, 5: 173-187.[7]Kashin, B. S., Temlyakov, V. N., Best m-term approximations and the entropy of sets in the space L1, Mat.Zametki (in Russian), 1994, 56: 57-86.[8]Temlyakov, V. N., The best m-term approximation and greedy algorithms, Adv. Comput. Math., 1998, 8:249-265.[9]Temlyakov, V. N., Greedy algorithm and m-term trigonometric approximation, Constr. Approx., 1998, 14:569-587.[10]Hutchinson, J. E., Fractals and self similarity, Indiana. Univ. Math. J., 1981, 30: 713-747.[11]Binev, P., Dahmen, W., DeVore, R. A., Petruchev, P., Approximation classes for adaptive methods, Serdica Math.J., 2002, 28: 1001-1026.[12]Gilbarg, D., Trudinger, N. S., Elliptic Partial Differential Equations of Second Order, Berlin: Springer-Verlag,1983.[13]Ciarlet, P. G., The Finite Element Method for Elliptic Problems, New York: North Holland, 1978.[14]Birman, M. S., Solomiak, M. Z., Piecewise polynomial approximation of functions of the class Wαp, Math. Sb.,1967, 73: 295-317.[15]DeVore, R. A., Lorentz, G. G., Constructive Approximation, New York: Springer-Verlag, 1993.[16]DeVore, R. A., Popov, V., Interpolation of Besov spaces, Trans. Amer. Math. Soc., 1988, 305: 397-414.[17]Devore, R., Jawerth, B., Popov, V., Compression of wavelet decompositions, Amer. J. Math., 1992, 114: 737-785.[18]Storozhenko, E
WKB Approximation in Noncommutative Gravity
Directory of Open Access Journals (Sweden)
Maja Buric
2007-12-01
Full Text Available We consider the quasi-commutative approximation to a noncommutative geometry defined as a generalization of the moving frame formalism. The relation which exists between noncommutativity and geometry is used to study the properties of the high-frequency waves on the flat background.
Approximation properties of haplotype tagging
Directory of Open Access Journals (Sweden)
Dreiseitl Stephan
2006-01-01
Full Text Available Abstract Background Single nucleotide polymorphisms (SNPs are locations at which the genomic sequences of population members differ. Since these differences are known to follow patterns, disease association studies are facilitated by identifying SNPs that allow the unique identification of such patterns. This process, known as haplotype tagging, is formulated as a combinatorial optimization problem and analyzed in terms of complexity and approximation properties. Results It is shown that the tagging problem is NP-hard but approximable within 1 + ln((n2 - n/2 for n haplotypes but not approximable within (1 - ε ln(n/2 for any ε > 0 unless NP ⊂ DTIME(nlog log n. A simple, very easily implementable algorithm that exhibits the above upper bound on solution quality is presented. This algorithm has running time O((2m - p + 1 ≤ O(m(n2 - n/2 where p ≤ min(n, m for n haplotypes of size m. As we show that the approximation bound is asymptotically tight, the algorithm presented is optimal with respect to this asymptotic bound. Conclusion The haplotype tagging problem is hard, but approachable with a fast, practical, and surprisingly simple algorithm that cannot be significantly improved upon on a single processor machine. Hence, significant improvement in computatational efforts expended can only be expected if the computational effort is distributed and done in parallel.
Truthful approximations to range voting
DEFF Research Database (Denmark)
Filos-Ratsika, Aris; Miltersen, Peter Bro
We consider the fundamental mechanism design problem of approximate social welfare maximization under general cardinal preferences on a finite number of alternatives and without money. The well-known range voting scheme can be thought of as a non-truthful mechanism for exact social welfare...
Approximate Reasoning with Fuzzy Booleans
Broek, van den P.M.; Noppen, J.A.R.
2004-01-01
This paper introduces, in analogy to the concept of fuzzy numbers, the concept of fuzzy booleans, and examines approximate reasoning with the compositional rule of inference using fuzzy booleans. It is shown that each set of fuzzy rules is equivalent to a set of fuzzy rules with singleton crisp ante
Ultrafast Approximation for Phylogenetic Bootstrap
Bui Quang Minh, [No Value; Nguyen, Thi; von Haeseler, Arndt
2013-01-01
Nonparametric bootstrap has been a widely used tool in phylogenetic analysis to assess the clade support of phylogenetic trees. However, with the rapidly growing amount of data, this task remains a computational bottleneck. Recently, approximation methods such as the RAxML rapid bootstrap (RBS) and
On badly approximable complex numbers
DEFF Research Database (Denmark)
Esdahl-Schou, Rune; Kristensen, S.
We show that the set of complex numbers which are badly approximable by ratios of elements of , where has maximal Hausdorff dimension. In addition, the intersection of these sets is shown to have maximal dimension. The results remain true when the sets in question are intersected with a suitably...
Rational approximation of vertical segments
Salazar Celis, Oliver; Cuyt, Annie; Verdonk, Brigitte
2007-08-01
In many applications, observations are prone to imprecise measurements. When constructing a model based on such data, an approximation rather than an interpolation approach is needed. Very often a least squares approximation is used. Here we follow a different approach. A natural way for dealing with uncertainty in the data is by means of an uncertainty interval. We assume that the uncertainty in the independent variables is negligible and that for each observation an uncertainty interval can be given which contains the (unknown) exact value. To approximate such data we look for functions which intersect all uncertainty intervals. In the past this problem has been studied for polynomials, or more generally for functions which are linear in the unknown coefficients. Here we study the problem for a particular class of functions which are nonlinear in the unknown coefficients, namely rational functions. We show how to reduce the problem to a quadratic programming problem with a strictly convex objective function, yielding a unique rational function which intersects all uncertainty intervals and satisfies some additional properties. Compared to rational least squares approximation which reduces to a nonlinear optimization problem where the objective function may have many local minima, this makes the new approach attractive.
Approximation on the complex sphere
Alsaud, Huda; Kushpel, Alexander; Levesley, Jeremy
2012-01-01
We develop new elements of harmonic analysis on the complex sphere on the basis of which Bernstein's, Jackson's and Kolmogorov's inequalities are established. We apply these results to get order sharp estimates of $m$-term approximations. The results obtained is a synthesis of new results on classical orthogonal polynomials, harmonic analysis on manifolds and geometric properties of Euclidean spaces.
On badly approximable complex numbers
DEFF Research Database (Denmark)
Esdahl-Schou, Rune; Kristensen, S.
We show that the set of complex numbers which are badly approximable by ratios of elements of , where has maximal Hausdorff dimension. In addition, the intersection of these sets is shown to have maximal dimension. The results remain true when the sets in question are intersected with a suitably...
Pythagorean Approximations and Continued Fractions
Peralta, Javier
2008-01-01
In this article, we will show that the Pythagorean approximations of [the square root of] 2 coincide with those achieved in the 16th century by means of continued fractions. Assuming this fact and the known relation that connects the Fibonacci sequence with the golden section, we shall establish a procedure to obtain sequences of rational numbers…
Approximation of Surfaces by Cylinders
DEFF Research Database (Denmark)
Randrup, Thomas
1998-01-01
We present a new method for approximation of a given surface by a cylinder surface. It is a constructive geometric method, leading to a monorail representation of the cylinder surface. By use of a weighted Gaussian image of the given surface, we determine a projection plane. In the orthogonal...
Approximate Reanalysis in Topology Optimization
DEFF Research Database (Denmark)
Amir, Oded; Bendsøe, Martin P.; Sigmund, Ole
2009-01-01
In the nested approach to structural optimization, most of the computational effort is invested in the solution of the finite element analysis equations. In this study, the integration of an approximate reanalysis procedure into the framework of topology optimization of continuum structures...
Electronic and optical properties of rare earth trifluorides RF{sub 3} (R La, Ce, Pr, Nd, Gd and Dy)
Energy Technology Data Exchange (ETDEWEB)
Saini, Sapan Mohan [National Institute of Technology Raipur (C.G.) (India); Nautiyal, Tashi, E-mail: tashifph@iitr.ernet.in [Indian Institute of Technology Roorkee, Roorkee (U.K.) (India); Auluck, Sushil [Indian Institute of Technology Roorkee, Roorkee (U.K.) (India)
2011-09-15
Highlights: {yields} The electronic structure and optical properties of some rare earth trifluorides. {yields} Band structure and optical properties indicate these are large band gap insulators. {yields} The 4f electrons do not play a decisive role in the optical properties of these. - Abstract: This work presents the electronic structure and optical properties of some rare earth trifluorides (RF{sub 3}) coarsely covering a large range of rare-earths with R La, Ce, Pr, Nd, Gd and Dy. Our theoretical investigations are based on the first principles, using the full potential linearized augmented plane wave method with the inclusion of spin orbit coupling. The local spin density approximation (LSDA) and the Coulomb-corrected LSDA + U method have been employed. We find that the standard LSDA approach is incapable of correctly describing the electronic properties of such materials since it positions the f-bands incorrectly resulting in an incorrect metallic ground state. On the other hand, LSDA + U approximation, known for treating the highly correlated 4f electrons properly, is able to reproduce the correct insulating ground state. Interestingly, however, we do not find any significant differences in the optical properties calculated using LSDA and LSDA + U suggesting that the 4f electrons do not play a decisive role in the optical properties of these compounds. The reflectivity for all the compounds stays low till {approx}7 eV which is consistent with their large energy gaps. The calculated energy gaps are in good agreement with experiments. Our calculated reflectivity compares well with the experimental data and the results are analyzed in the light of band to band transitions.
U.S. Environmental Protection Agency — Road density is generally highly correlated with amount of developed land cover. High road densities usually indicate high levels of ecological disturbance. More...
Approximate Inference for Wireless Communications
DEFF Research Database (Denmark)
Hansen, Morten
This thesis investigates signal processing techniques for wireless communication receivers. The aim is to improve the performance or reduce the computationally complexity of these, where the primary focus area is cellular systems such as Global System for Mobile communications (GSM) (and extensions...... complexity can potentially lead to limited power consumption, which translates into longer battery life-time in the handsets. The scope of the thesis is more specifically to investigate approximate (nearoptimal) detection methods that can reduce the computationally complexity significantly compared...... to the optimal one, which usually requires an unacceptable high complexity. Some of the treated approximate methods are based on QL-factorization of the channel matrix. In the work presented in this thesis it is proven how the QL-factorization of frequency-selective channels asymptotically provides the minimum...
Hydrogen Beyond the Classic Approximation
Scivetti, I
2003-01-01
The classical nucleus approximation is the most frequently used approach for the resolution of problems in condensed matter physics.However, there are systems in nature where it is necessary to introduce the nuclear degrees of freedom to obtain a correct description of the properties.Examples of this, are the systems with containing hydrogen.In this work, we have studied the resolution of the quantum nuclear problem for the particular case of the water molecule.The Hartree approximation has been used, i.e. we have considered that the nuclei are distinguishable particles.In addition, we have proposed a model to solve the tunneling process, which involves the resolution of the nuclear problem for configurations of the system away from its equilibrium position
Validity of the eikonal approximation
Kabat, D
1992-01-01
We summarize results on the reliability of the eikonal approximation in obtaining the high energy behavior of a two particle forward scattering amplitude. Reliability depends on the spin of the exchanged field. For scalar fields the eikonal fails at eighth order in perturbation theory, when it misses the leading behavior of the exchange-type diagrams. In a vector theory the eikonal gets the exchange diagrams correctly, but fails by ignoring certain non-exchange graphs which dominate the asymptotic behavior of the full amplitude. For spin--2 tensor fields the eikonal captures the leading behavior of each order in perturbation theory, but the sum of eikonal terms is subdominant to graphs neglected by the approximation. We also comment on the eikonal for Yang-Mills vector exchange, where the additional complexities of the non-abelian theory may be absorbed into Regge-type modifications of the gauge boson propagators.
Approximate Privacy: Foundations and Quantification
Feigenbaum, Joan; Schapira, Michael
2009-01-01
Increasing use of computers and networks in business, government, recreation, and almost all aspects of daily life has led to a proliferation of online sensitive data about individuals and organizations. Consequently, concern about the privacy of these data has become a top priority, particularly those data that are created and used in electronic commerce. There have been many formulations of privacy and, unfortunately, many negative results about the feasibility of maintaining privacy of sensitive data in realistic networked environments. We formulate communication-complexity-based definitions, both worst-case and average-case, of a problem's privacy-approximation ratio. We use our definitions to investigate the extent to which approximate privacy is achievable in two standard problems: the second-price Vickrey auction and the millionaires problem of Yao. For both the second-price Vickrey auction and the millionaires problem, we show that not only is perfect privacy impossible or infeasibly costly to achieve...
Validity of the Eikonal Approximation
Kabat, Daniel
1992-01-01
We summarize results on the reliability of the eikonal approximation in obtaining the high energy behavior of a two particle forward scattering amplitude. Reliability depends on the spin of the exchanged field. For scalar fields the eikonal fails at eighth order in perturbation theory, when it misses the leading behavior of the exchange-type diagrams. In a vector theory the eikonal gets the exchange diagrams correctly, but fails by ignoring certain non-exchange graphs which dominate the asymp...
Approximate Counting of Graphical Realizations.
Erdős, Péter L; Kiss, Sándor Z; Miklós, István; Soukup, Lajos
2015-01-01
In 1999 Kannan, Tetali and Vempala proposed a MCMC method to uniformly sample all possible realizations of a given graphical degree sequence and conjectured its rapidly mixing nature. Recently their conjecture was proved affirmative for regular graphs (by Cooper, Dyer and Greenhill, 2007), for regular directed graphs (by Greenhill, 2011) and for half-regular bipartite graphs (by Miklós, Erdős and Soukup, 2013). Several heuristics on counting the number of possible realizations exist (via sampling processes), and while they work well in practice, so far no approximation guarantees exist for such an approach. This paper is the first to develop a method for counting realizations with provable approximation guarantee. In fact, we solve a slightly more general problem; besides the graphical degree sequence a small set of forbidden edges is also given. We show that for the general problem (which contains the Greenhill problem and the Miklós, Erdős and Soukup problem as special cases) the derived MCMC process is rapidly mixing. Further, we show that this new problem is self-reducible therefore it provides a fully polynomial randomized approximation scheme (a.k.a. FPRAS) for counting of all realizations.
Approximate Counting of Graphical Realizations.
Directory of Open Access Journals (Sweden)
Péter L Erdős
Full Text Available In 1999 Kannan, Tetali and Vempala proposed a MCMC method to uniformly sample all possible realizations of a given graphical degree sequence and conjectured its rapidly mixing nature. Recently their conjecture was proved affirmative for regular graphs (by Cooper, Dyer and Greenhill, 2007, for regular directed graphs (by Greenhill, 2011 and for half-regular bipartite graphs (by Miklós, Erdős and Soukup, 2013. Several heuristics on counting the number of possible realizations exist (via sampling processes, and while they work well in practice, so far no approximation guarantees exist for such an approach. This paper is the first to develop a method for counting realizations with provable approximation guarantee. In fact, we solve a slightly more general problem; besides the graphical degree sequence a small set of forbidden edges is also given. We show that for the general problem (which contains the Greenhill problem and the Miklós, Erdős and Soukup problem as special cases the derived MCMC process is rapidly mixing. Further, we show that this new problem is self-reducible therefore it provides a fully polynomial randomized approximation scheme (a.k.a. FPRAS for counting of all realizations.
Superfluid Thomas—Fermi approximation for trapped fermi gases
Hernández, E. S.; Capuzzi, P.; Szybisz, L.
2009-02-01
We present a generalization of fermionic fluiddynamics to the case of two trapped fermion species with a contact interaction. Within a mean field approximation, we derive coupled equations of motion for the particle densities, particle currents, and anomalous pair density. For an inhomogeneous system, the equilibrium situation with vanishing currents is described by a generalized Thomas-Fermi relation that includes the superfluid gap, together with a new nonlocal gap equation that replaces the usual BCS one. These equations are numericaly solved resorting to a local density approximation (LDA). Density and gap profiles are analyzed in terms of the scattering length, revealing that the current frame can exhibit microscopic details of quantum origin that are frequently absent in more macroscopic scenarios.
Superfluid Thomas-Fermi approximation for trapped fermi gases
Energy Technology Data Exchange (ETDEWEB)
Hernandez, E S; Capuzzi, P; Szybisz, L [Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires (Argentina)], E-mail: shernand@df.uba.ar, E-mail: capuzzi@df.uba.ar, E-mail: szybisz@tandar.cnea.gov.ar
2009-02-01
We present a generalization of fermionic fluiddynamics to the case of two trapped fermion species with a contact interaction. Within a mean field approximation, we derive coupled equations of motion for the particle densities, particle currents, and anomalous pair density. For an inhomogeneous system, the equilibrium situation with vanishing currents is described by a generalized Thomas-Fermi relation that includes the superfluid gap, together with a new nonlocal gap equation that replaces the usual BCS one. These equations are numericaly solved resorting to a local density approximation (LDA). Density and gap profiles are analyzed in terms of the scattering length, revealing that the current frame can exhibit microscopic details of quantum origin that are frequently absent in more macroscopic scenarios.
Convergence of the natural approximations of piecewise monotone interval maps.
Haydn, Nicolai
2004-06-01
We consider piecewise monotone interval mappings which are topologically mixing and satisfy the Markov property. It has previously been shown that the invariant densities of the natural approximations converge exponentially fast in uniform pointwise topology to the invariant density of the given map provided its derivative is piecewise Lipshitz continuous. We provide an example of a map which is Lipshitz continuous and for which the densities converge in the bounded variation norm at a logarithmic rate. This shows that in general one cannot expect exponential convergence in the bounded variation norm. Here we prove that if the derivative of the interval map is Holder continuous and its variation is well approximable (gamma-uniform variation for gamma>0), then the densities converge exponentially fast in the norm.
Revised Thomas-Fermi approximation for singular potentials
Dufty, James W.; Trickey, S. B.
2016-08-01
Approximations for the many-fermion free-energy density functional that include the Thomas-Fermi (TF) form for the noninteracting part lead to singular densities for singular external potentials (e.g., attractive Coulomb). This limitation of the TF approximation is addressed here by a formal map of the exact Euler equation for the density onto an equivalent TF form characterized by a modified Kohn-Sham potential. It is shown to be a "regularized" version of the Kohn-Sham potential, tempered by convolution with a finite-temperature response function. The resulting density is nonsingular, with the equilibrium properties obtained from the total free-energy functional evaluated at this density. This new representation is formally exact. Approximate expressions for the regularized potential are given to leading order in a nonlocality parameter, and the limiting behavior at high and low temperatures is described. The noninteracting part of the free energy in this approximation is the usual Thomas-Fermi functional. These results generalize and extend to finite temperatures the ground-state regularization by R. G. Parr and S. Ghosh [Proc. Natl. Acad. Sci. U.S.A. 83, 3577 (1986), 10.1073/pnas.83.11.3577] and by L. R. Pratt, G. G. Hoffman, and R. A. Harris [J. Chem. Phys. 88, 1818 (1988), 10.1063/1.454105] and formally systematize the finite-temperature regularization given by the latter authors.
Gedanken Densities and Exact Constraints in Density Functional Theory
Perdew, John P; Sun, Jianwei; Burke, Kieron
2014-01-01
Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities are designed for the purpose of this construction, but need not be realistic. The uniform electron gas is an old gedanken density. Here, we propose a spherical two-electron gedanken density in which the dimensionless density gradient can be an arbitrary positive constant wherever the density is non-zero. The Lieb-Oxford lower bound on the exchange energy can be satisfied within a generalized gradient approximation (GGA) by bounding its enhancement factor or simplest GGA exchange-energy density. This enhancement-factor bound is well known to be sufficient, but our gedanken density shows that it is also necessary. The conventional exact exchange-energy density satisfies no such local bound, but energy densities are not unique, and the simplest GGA exchange-energy density is no...
Quantal Density Functional Theory II
Sahni, Viraht
2009-01-01
Discusses approximation methods and applications of Quantal Density Functional Theory (QDFT), a local effective-potential-energy theory of electronic structure. This book describes approximations methods based on the incorporation of different electron correlations, as well as a many-body perturbation theory within the context of QDFT
Rollout Sampling Approximate Policy Iteration
Dimitrakakis, Christos
2008-01-01
Several researchers have recently investigated the connection between reinforcement learning and classification. We are motivated by proposals of approximate policy iteration schemes without value functions which focus on policy representation using classifiers and address policy learning as a supervised learning problem. This paper proposes variants of an improved policy iteration scheme which addresses the core sampling problem in evaluating a policy through simulation as a multi-armed bandit machine. The resulting algorithm offers comparable performance to the previous algorithm achieved, however, with significantly less computational effort. An order of magnitude improvement is demonstrated experimentally in two standard reinforcement learning domains: inverted pendulum and mountain-car.
Approximate Deconvolution Reduced Order Modeling
Xie, Xuping; Wang, Zhu; Iliescu, Traian
2015-01-01
This paper proposes a large eddy simulation reduced order model(LES-ROM) framework for the numerical simulation of realistic flows. In this LES-ROM framework, the proper orthogonal decomposition(POD) is used to define the ROM basis and a POD differential filter is used to define the large ROM structures. An approximate deconvolution(AD) approach is used to solve the ROM closure problem and develop a new AD-ROM. This AD-ROM is tested in the numerical simulation of the one-dimensional Burgers equation with a small diffusion coefficient(10^{-3})
Approximation for Bayesian Ability Estimation.
1987-02-18
posterior pdfs of ande are given by p(-[Y) p(F) F P((y lei’ j)P )d. SiiJ i (4) a r~d p(e Iy) - p(t0) 1 J i P(Yij ei, (5) As shown in Tsutakawa and Lin...inverse A Hessian of the log of (27) with respect to , evaulatedat a Then, under regularity conditions, the marginal posterior pdf of O is...two-way contingency tables. Journal of Educational Statistics, 11, 33-56. Lindley, D.V. (1980). Approximate Bayesian methods. Trabajos Estadistica , 31
Engel, J
2006-01-01
The Hohenberg-Kohn theorem and Kohn-Sham procedure are extended to functionals of the localized intrinsic density of a self-bound system such as a nucleus. After defining the intrinsic-density functional, we modify the usual Kohn-Sham procedure slightly to evaluate the mean-field approximation to the functional, and carefully describe the construction of the leading corrections for a system of fermions in one dimension with a spin-degeneracy equal to the number of particles N. Despite the fact that the corrections are complicated and nonlocal, we are able to construct a local Skyrme-like intrinsic-density functional that, while different from the exact functional, shares with it a minimum value equal to the exact ground-state energy at the exact ground-state intrinsic density, to next-to-leading order in 1/N. We briefly discuss implications for real Skyrme functionals.
DEFF Research Database (Denmark)
Garnett, E S; Webber, C E; Coates, G
1977-01-01
The density of a defined volume of the human lung can be measured in vivo by a new noninvasive technique. A beam of gamma-rays is directed at the lung and, by measuring the scattered gamma-rays, lung density is calculated. The density in the lower lobe of the right lung in normal man during quiet...... breathing in the sitting position ranged from 0.25 to 0.37 g.cm-3. Subnormal values were found in patients with emphsema. In patients with pulmonary congestion and edema, lung density values ranged from 0.33 to 0.93 g.cm-3. The lung density measurement correlated well with the findings in chest radiographs...... but the lung density values were more sensitive indices. This was particularly evident in serial observations of individual patients....
Plasma Physics Approximations in Ares
Energy Technology Data Exchange (ETDEWEB)
Managan, R. A.
2015-01-08
Lee & More derived analytic forms for the transport properties of a plasma. Many hydro-codes use their formulae for electrical and thermal conductivity. The coefficients are complex functions of Fermi-Dirac integrals, F_{n}( μ/θ ), the chemical potential, μ or ζ = ln(1+e^{ μ/θ} ), and the temperature, θ = kT. Since these formulae are expensive to compute, rational function approximations were fit to them. Approximations are also used to find the chemical potential, either μ or ζ . The fits use ζ as the independent variable instead of μ/θ . New fits are provided for A^{α} (ζ ),A^{β} (ζ ), ζ, f(ζ ) = (1 + e^{-μ/θ})F_{1/2}(μ/θ), F_{1/2}'/F_{1/2}, F_{c}^{α}, and F_{c}^{β}. In each case the relative error of the fit is minimized since the functions can vary by many orders of magnitude. The new fits are designed to exactly preserve the limiting values in the non-degenerate and highly degenerate limits or as ζ→ 0 or ∞. The original fits due to Lee & More and George Zimmerman are presented for comparison.
Magnus approximation in neutrino oscillations
Acero, Mario A.; Aguilar-Arevalo, Alexis A.; D'Olivo, J. C.
2011-04-01
Oscillations between active and sterile neutrinos remain as an open possibility to explain some anomalous experimental observations. In a four-neutrino (three active plus one sterile) mixing scheme, we use the Magnus expansion of the evolution operator to study the evolution of neutrino flavor amplitudes within the Earth. We apply this formalism to calculate the transition probabilities from active to sterile neutrinos with energies of the order of a few GeV, taking into account the matter effect for a varying terrestrial density.
Lantri, T.; Bentata, S.; Bouadjemi, B.; Benstaali, W.; Bouhafs, B.; Abbad, A.; Zitouni, A.
2016-12-01
Using the first-principle calculations, we have investigated the structural, elastic, optoelectronic and magnetic properties of Co2MnSi Heusler alloy. Based on the density functional theory (DFT) and hiring the full-potential linearized augmented plane wave (FP-LAPW) method, we have used five approaches: the Hybrid on-site exact exchange, the Local Spin Density Approximation (LSDA), the LSDA+U, the Generalized Gradient Approximation GGA and GGA+U; where the Hubbard on-site Coulomb interaction correction U is calculated by constraint local density approximation for Co and Mn atoms. Our results show that the highly-ordered Co2MnSi alloy is a ductile, stiff and anisotropic material. It has a half-metallic ferromagnetic character with an integer magnetic moment of 5 μB which is in good agreement with the Slater-Pauling rule.
Dodgson's Rule Approximations and Absurdity
McCabe-Dansted, John C
2010-01-01
With the Dodgson rule, cloning the electorate can change the winner, which Young (1977) considers an "absurdity". Removing this absurdity results in a new rule (Fishburn, 1977) for which we can compute the winner in polynomial time (Rothe et al., 2003), unlike the traditional Dodgson rule. We call this rule DC and introduce two new related rules (DR and D&). Dodgson did not explicitly propose the "Dodgson rule" (Tideman, 1987); we argue that DC and DR are better realizations of the principle behind the Dodgson rule than the traditional Dodgson rule. These rules, especially D&, are also effective approximations to the traditional Dodgson's rule. We show that, unlike the rules we have considered previously, the DC, DR and D& scores differ from the Dodgson score by no more than a fixed amount given a fixed number of alternatives, and thus these new rules converge to Dodgson under any reasonable assumption on voter behaviour, including the Impartial Anonymous Culture assumption.
Approximation by double Walsh polynomials
Directory of Open Access Journals (Sweden)
Ferenc Móricz
1992-01-01
Full Text Available We study the rate of approximation by rectangular partial sums, Cesàro means, and de la Vallée Poussin means of double Walsh-Fourier series of a function in a homogeneous Banach space X. In particular, X may be Lp(I2, where 1≦p<∞ and I2=[0,1×[0,1, or CW(I2, the latter being the collection of uniformly W-continuous functions on I2. We extend the results by Watari, Fine, Yano, Jastrebova, Bljumin, Esfahanizadeh and Siddiqi from univariate to multivariate cases. As by-products, we deduce sufficient conditions for convergence in Lp(I2-norm and uniform convergence on I2 as well as characterizations of Lipschitz classes of functions. At the end, we raise three problems.
Interplay of approximate planning strategies.
Huys, Quentin J M; Lally, Níall; Faulkner, Paul; Eshel, Neir; Seifritz, Erich; Gershman, Samuel J; Dayan, Peter; Roiser, Jonathan P
2015-03-10
Humans routinely formulate plans in domains so complex that even the most powerful computers are taxed. To do so, they seem to avail themselves of many strategies and heuristics that efficiently simplify, approximate, and hierarchically decompose hard tasks into simpler subtasks. Theoretical and cognitive research has revealed several such strategies; however, little is known about their establishment, interaction, and efficiency. Here, we use model-based behavioral analysis to provide a detailed examination of the performance of human subjects in a moderately deep planning task. We find that subjects exploit the structure of the domain to establish subgoals in a way that achieves a nearly maximal reduction in the cost of computing values of choices, but then combine partial searches with greedy local steps to solve subtasks, and maladaptively prune the decision trees of subtasks in a reflexive manner upon encountering salient losses. Subjects come idiosyncratically to favor particular sequences of actions to achieve subgoals, creating novel complex actions or "options."
Approximate reduction of dynamical systems
Tabuada, Paulo; Julius, Agung; Pappas, George J
2007-01-01
The reduction of dynamical systems has a rich history, with many important applications related to stability, control and verification. Reduction of nonlinear systems is typically performed in an exact manner - as is the case with mechanical systems with symmetry--which, unfortunately, limits the type of systems to which it can be applied. The goal of this paper is to consider a more general form of reduction, termed approximate reduction, in order to extend the class of systems that can be reduced. Using notions related to incremental stability, we give conditions on when a dynamical system can be projected to a lower dimensional space while providing hard bounds on the induced errors, i.e., when it is behaviorally similar to a dynamical system on a lower dimensional space. These concepts are illustrated on a series of examples.
Diophantine approximations and Diophantine equations
Schmidt, Wolfgang M
1991-01-01
"This book by a leading researcher and masterly expositor of the subject studies diophantine approximations to algebraic numbers and their applications to diophantine equations. The methods are classical, and the results stressed can be obtained without much background in algebraic geometry. In particular, Thue equations, norm form equations and S-unit equations, with emphasis on recent explicit bounds on the number of solutions, are included. The book will be useful for graduate students and researchers." (L'Enseignement Mathematique) "The rich Bibliography includes more than hundred references. The book is easy to read, it may be a useful piece of reading not only for experts but for students as well." Acta Scientiarum Mathematicarum
Truthful approximations to range voting
DEFF Research Database (Denmark)
Filos-Ratsika, Aris; Miltersen, Peter Bro
We consider the fundamental mechanism design problem of approximate social welfare maximization under general cardinal preferences on a finite number of alternatives and without money. The well-known range voting scheme can be thought of as a non-truthful mechanism for exact social welfare...... maximization in this setting. With m being the number of alternatives, we exhibit a randomized truthful-in-expectation ordinal mechanism implementing an outcome whose expected social welfare is at least an Omega(m^{-3/4}) fraction of the social welfare of the socially optimal alternative. On the other hand, we...... show that for sufficiently many agents and any truthful-in-expectation ordinal mechanism, there is a valuation profile where the mechanism achieves at most an O(m^{-{2/3}) fraction of the optimal social welfare in expectation. We get tighter bounds for the natural special case of m = 3...
Approximation of Surfaces by Cylinders
DEFF Research Database (Denmark)
Randrup, Thomas
1998-01-01
We present a new method for approximation of a given surface by a cylinder surface. It is a constructive geometric method, leading to a monorail representation of the cylinder surface. By use of a weighted Gaussian image of the given surface, we determine a projection plane. In the orthogonal...... projection of the surface onto this plane, a reference curve is determined by use of methods for thinning of binary images. Finally, the cylinder surface is constructed as follows: the directrix of the cylinder surface is determined by a least squares method minimizing the distance to the points...... in the projection within a tolerance given by the reference curve, and the rulings are lines perpendicular to the projection plane. Application of the method in ship design is given....
Analytical approximations for spiral waves
Energy Technology Data Exchange (ETDEWEB)
Löber, Jakob, E-mail: jakob@physik.tu-berlin.de; Engel, Harald [Institut für Theoretische Physik, Technische Universität Berlin, Hardenbergstrasse 36, EW 7-1, 10623 Berlin (Germany)
2013-12-15
We propose a non-perturbative attempt to solve the kinematic equations for spiral waves in excitable media. From the eikonal equation for the wave front we derive an implicit analytical relation between rotation frequency Ω and core radius R{sub 0}. For free, rigidly rotating spiral waves our analytical prediction is in good agreement with numerical solutions of the linear eikonal equation not only for very large but also for intermediate and small values of the core radius. An equivalent Ω(R{sub +}) dependence improves the result by Keener and Tyson for spiral waves pinned to a circular defect of radius R{sub +} with Neumann boundaries at the periphery. Simultaneously, analytical approximations for the shape of free and pinned spirals are given. We discuss the reasons why the ansatz fails to correctly describe the dependence of the rotation frequency on the excitability of the medium.
On quantum and approximate privacy
Klauck, H
2001-01-01
This paper studies privacy in communication complexity. The focus is on quantum versions of the model and on protocols with only approximate privacy against honest players. We show that the privacy loss (the minimum divulged information) in computing a function can be decreased exponentially by using quantum protocols, while the class of privately computable functions (i.e., those with privacy loss 0) is not increased by quantum protocols. Quantum communication combined with small information leakage on the other hand makes certain functions computable (almost) privately which are not computable using quantum communication without leakage or using classical communication with leakage. We also give an example of an exponential reduction of the communication complexity of a function by allowing a privacy loss of o(1) instead of privacy loss 0.
IONIS: Approximate atomic photoionization intensities
Heinäsmäki, Sami
2012-02-01
A program to compute relative atomic photoionization cross sections is presented. The code applies the output of the multiconfiguration Dirac-Fock method for atoms in the single active electron scheme, by computing the overlap of the bound electron states in the initial and final states. The contribution from the single-particle ionization matrix elements is assumed to be the same for each final state. This method gives rather accurate relative ionization probabilities provided the single-electron ionization matrix elements do not depend strongly on energy in the region considered. The method is especially suited for open shell atoms where electronic correlation in the ionic states is large. Program summaryProgram title: IONIS Catalogue identifier: AEKK_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKK_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.: 1149 No. of bytes in distributed program, including test data, etc.: 12 877 Distribution format: tar.gz Programming language: Fortran 95 Computer: Workstations Operating system: GNU/Linux, Unix Classification: 2.2, 2.5 Nature of problem: Photoionization intensities for atoms. Solution method: The code applies the output of the multiconfiguration Dirac-Fock codes Grasp92 [1] or Grasp2K [2], to compute approximate photoionization intensities. The intensity is computed within the one-electron transition approximation and by assuming that the sum of the single-particle ionization probabilities is the same for all final ionic states. Restrictions: The program gives nonzero intensities for those transitions where only one electron is removed from the initial configuration(s). Shake-type many-electron transitions are not computed. The ionized shell must be closed in the initial state. Running time: Few seconds for a
Approximate analytic solutions to the NPDD: Short exposure approximations
Close, Ciara E.; Sheridan, John T.
2014-04-01
There have been many attempts to accurately describe the photochemical processes that take places in photopolymer materials. As the models have become more accurate, solving them has become more numerically intensive and more 'opaque'. Recent models incorporate the major photochemical reactions taking place as well as the diffusion effects resulting from the photo-polymerisation process, and have accurately described these processes in a number of different materials. It is our aim to develop accessible mathematical expressions which provide physical insights and simple quantitative predictions of practical value to material designers and users. In this paper, starting with the Non-Local Photo-Polymerisation Driven Diffusion (NPDD) model coupled integro-differential equations, we first simplify these equations and validate the accuracy of the resulting approximate model. This new set of governing equations are then used to produce accurate analytic solutions (polynomials) describing the evolution of the monomer and polymer concentrations, and the grating refractive index modulation, in the case of short low intensity sinusoidal exposures. The physical significance of the results and their consequences for holographic data storage (HDS) are then discussed.
On Nonlinear Approximations to Cosmic Problems with Mixed Boundary Conditions
Mancinelli, P J; Ganon, G; Dekel, A; Mancinelli, Paul J.; Yahil, Amos; Ganon, Galit; Dekel, Avishai
1993-01-01
Nonlinear approximations to problems with mixed boundary conditions are useful for predicting large-scale streaming velocities from the density field, or vice-versa. We evaluate the schemes of Bernardeau \\cite{bernardeau92}, Gramann \\cite{gramann93}, and Nusser \\etal \\cite{nusser91}, using smoothed density and velocity fields obtained from $N$-body simulations of a CDM universe. The approximation of Nusser \\etal is overall the most accurate and robust. For Gaussian smoothing of 1000\\kms\\ the mean error in the approximated relative density perturbation, $\\delta$, is smaller than 0.06, and the dispersion is 0.1. The \\rms\\ error in the estimated velocity is smaller than 60\\kms, and the dispersion is 40\\kms. For smoothing of 500\\kms\\ these numbers increase by about a factor $\\sim 2$ for $\\delta < 4-5$, but deteriorate at higher densities. The other approximations are comparable to those of Nusser \\etal for smoothing of 1000\\kms, but are much less successful for the smaller smoothing of 500\\kms.
Cold pasta phase in the extended Thomas-Fermi approximation
Avancini, S. S.; Bertolino, B. P.
2015-10-01
In this paper, we aim to obtain more accurate values for the transition density to the homogenous phase in the nuclear pasta that occurs in the inner crust of neutron stars. To that end, we use the nonlinear Walecka model at zero temperature and an approach based on the extended Thomas-Fermi (ETF) approximation.
Stochastic level-value approximation for quadratic integer convex programming
Institute of Scientific and Technical Information of China (English)
PENG Zheng; WU Dong-hua
2008-01-01
We propose a stochastic level value approximation method for a quadratic integer convex minimizing problem in this paper. This method applies an importance sampling technique, and make use of the cross-entropy method to update the sample density functions. We also prove the asymptotic convergence of this algorithm, and re-port some numerical results to illuminate its effectiveness.
Density functionals from deep learning
McMahon, Jeffrey M
2016-01-01
Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep learning is developed to approximate this functional. Deep learning allows computational models that are capable of naturally discovering intricate structure in large and/or high-dimensional data sets, with multiple levels of abstraction. As no assumptions are made as to the form of this structure, this approach is much more powerful and flexible than traditional approaches. As an example application, the model is shown to perform well on approximating the kinetic-energy density functional for noninteracting electrons. The model is analyzed in detail, and its advantages over conventional machine learning are discussed.
Randomized approximate nearest neighbors algorithm.
Jones, Peter Wilcox; Osipov, Andrei; Rokhlin, Vladimir
2011-09-20
We present a randomized algorithm for the approximate nearest neighbor problem in d-dimensional Euclidean space. Given N points {x(j)} in R(d), the algorithm attempts to find k nearest neighbors for each of x(j), where k is a user-specified integer parameter. The algorithm is iterative, and its running time requirements are proportional to T·N·(d·(log d) + k·(d + log k)·(log N)) + N·k(2)·(d + log k), with T the number of iterations performed. The memory requirements of the procedure are of the order N·(d + k). A by-product of the scheme is a data structure, permitting a rapid search for the k nearest neighbors among {x(j)} for an arbitrary point x ∈ R(d). The cost of each such query is proportional to T·(d·(log d) + log(N/k)·k·(d + log k)), and the memory requirements for the requisite data structure are of the order N·(d + k) + T·(d + N). The algorithm utilizes random rotations and a basic divide-and-conquer scheme, followed by a local graph search. We analyze the scheme's behavior for certain types of distributions of {x(j)} and illustrate its performance via several numerical examples.
Locality of correlation in density functional theory.
Burke, Kieron; Cancio, Antonio; Gould, Tim; Pittalis, Stefano
2016-08-07
The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi (TF) approximation in the non-relativistic semiclassical (or large-Z) limit for all matter, i.e., the kinetic energy becomes local. Exchange also becomes local in this limit. Numerical data on the correlation energy of atoms support the conjecture that this is also true for correlation, but much less relevant to atoms. We illustrate how expansions around a large particle number are equivalent to local density approximations and their strong relevance to density functional approximations. Analyzing highly accurate atomic correlation energies, we show that EC → -AC ZlnZ + BCZ as Z → ∞, where Z is the atomic number, AC is known, and we estimate BC to be about 37 mhartree. The local density approximation yields AC exactly, but a very incorrect value for BC, showing that the local approximation is less relevant for the correlation alone. This limit is a benchmark for the non-empirical construction of density functional approximations. We conjecture that, beyond atoms, the leading correction to the local density approximation in the large-Z limit generally takes this form, but with BC a functional of the TF density for the system. The implications for the construction of approximate density functionals are discussed.
Accurate and efficient computation of nonlocal potentials based on Gaussian-sum approximation
Exl, Lukas; Mauser, Norbert J.; Yong ZHANG
2015-01-01
We introduce an accurate and efficient method for a class of nonlocal potential evaluations with free boundary condition, including the 3D/2D Coulomb, 2D Poisson and 3D dipolar potentials. Our method is based on a Gaussian-sum approximation of the singular convolution kernel and Taylor expansion of the density. Starting from the convolution formulation, for smooth and fast decaying densities, we make a full use of the Fourier pseudospectral (plane wave) approximation of the density and a sepa...
Obtaining exact value by approximate computations
Institute of Scientific and Technical Information of China (English)
Jing-zhong ZHANG; Yong FENG
2007-01-01
Numerical approximate computations can solve large and complex problems fast. They have the advantage of high efficiency. However they only give approximate results, whereas we need exact results in some fields. There is a gap between approximate computations and exact results.In this paper, we build a bridge by which exact results can be obtained by numerical approximate computations.
Fuzzy Set Approximations in Fuzzy Formal Contexts
Institute of Scientific and Technical Information of China (English)
Mingwen Shao; Shiqing Fan
2006-01-01
In this paper, a kind of multi-level formal concept is introduced. Based on the proposed multi-level formal concept, we present a pair of rough fuzzy set approximations within fuzzy formal contexts. By the proposed rough fuzzy set approximations, we can approximate a fuzzy set according to different precision level. We discuss the properties of the proposed approximation operators in detail.
Obtaining exact value by approximate computations
Institute of Scientific and Technical Information of China (English)
2007-01-01
Numerical approximate computations can solve large and complex problems fast.They have the advantage of high efficiency.However they only give approximate results,whereas we need exact results in some fields.There is a gap between approximate computations and exact results. In this paper,we build a bridge by which exact results can be obtained by numerical approximate computations.
Directory of Open Access Journals (Sweden)
Jisha Annie Abraham
2015-01-01
Full Text Available The electronic properties of magnetic cubic AuCu3 type GdX3 (X = In, Sn, Tl, and Pb have been studied using first principles calculations based on density functional theory. Because of the presence of strong on-site Coulomb repulsion between the highly localized 4f electrons of Gd atoms, we have used LSDA + U approach to get accurate results in the present study. The electronic band structures as well as density of states reveal that the studied compounds show metallic behavior under ambient conditions. The calculated density of states at the Fermi level N(EF shows good agreement with the available experimental results. The calculated electronic charge density plots show the presence of ionic bonding in all the compounds along with partial covalent bonding except in GdIn3. The complex optical dielectric function’s dispersion and the related optical properties such as refractive indices, reflectivity, and energy-loss function were calculated and discussed in detail.
Nonlinear approximation with dictionaries I. Direct estimates
DEFF Research Database (Denmark)
Gribonval, Rémi; Nielsen, Morten
2004-01-01
We study various approximation classes associated with m-term approximation by elements from a (possibly) redundant dictionary in a Banach space. The standard approximation class associated with the best m-term approximation is compared to new classes defined by considering m-term approximation...... with algorithmic constraints: thresholding and Chebychev approximation classes are studied, respectively. We consider embeddings of the Jackson type (direct estimates) of sparsity spaces into the mentioned approximation classes. General direct estimates are based on the geometry of the Banach space, and we prove...
Nonlinear approximation with dictionaries, I: Direct estimates
DEFF Research Database (Denmark)
Gribonval, Rémi; Nielsen, Morten
We study various approximation classes associated with $m$-term approximation by elements from a (possibly redundant) dictionary in a Banach space. The standard approximation class associated with the best $m$-term approximation is compared to new classes defined by considering $m......$-term approximation with algorithmic constraints: thresholding and Chebychev approximation classes are studied respectively. We consider embeddings of the Jackson type (direct estimates) of sparsity spaces into the mentioned approximation classes. General direct estimates are based on the geometry of the Banach space...
Electronic and Magnetic Properties of the p-NPNN
Institute of Scientific and Technical Information of China (English)
LUOShi-Jun; YAOKai-Lun
2003-01-01
In this paper, we study the electronic band structure and the ferromagnetic properties of the organic radical p-NPNN by employing density-functional theory with generalized gradient approximation (GGA ) and local-spin density approximation (LSDA). The density of states, the total energy, and the spin magnetic moment are calculated. The calculations reveal that the δ-phase of p-NPNN has a stable ferromagnetic ground state. It is found that an unpaired electron in this compound is localized in a single occupied molecular orbital (SOMO) constituted primarily of π* (NO) orbitals, and the main contribution of the spin magnetic moment comes from the π* (NO) orbitals. By comparison, we find that the GGA is more suitable to describe free radical systems than LSDA.
APPROXIMATE SAMPLING THEOREM FOR BIVARIATE CONTINUOUS FUNCTION
Institute of Scientific and Technical Information of China (English)
杨守志; 程正兴; 唐远炎
2003-01-01
An approximate solution of the refinement equation was given by its mask, and the approximate sampling theorem for bivariate continuous function was proved by applying the approximate solution. The approximate sampling function defined uniquely by the mask of the refinement equation is the approximate solution of the equation, a piece-wise linear function, and posseses an explicit computation formula. Therefore the mask of the refinement equation is selected according to one' s requirement, so that one may controll the decay speed of the approximate sampling function.
Bernstein-type approximations of smooth functions
Directory of Open Access Journals (Sweden)
Andrea Pallini
2007-10-01
Full Text Available The Bernstein-type approximation for smooth functions is proposed and studied. We propose the Bernstein-type approximation with definitions that directly apply the binomial distribution and the multivariate binomial distribution. The Bernstein-type approximations generalize the corresponding Bernstein polynomials, by considering definitions that depend on a convenient approximation coefficient in linear kernels. In the Bernstein-type approximations, we study the uniform convergence and the degree of approximation. The Bernstein-type estimators of smooth functions of population means are also proposed and studied.
Partition density functional theory
Nafziger, Jonathan
Partition density functional theory (PDFT) is a method for dividing a molecular electronic structure calculation into fragment calculations. The molecular density and energy corresponding to Kohn Sham density-functional theory (KS-DFT) may be exactly recovered from these fragments. Each fragment acts as an isolated system except for the influence of a global one-body 'partition' potential which deforms the fragment densities. In this work, the developments of PDFT are put into the context of other fragment-based density functional methods. We developed three numerical implementations of PDFT: One within the NWChem computational chemistry package using basis sets, and the other two developed from scratch using real-space grids. It is shown that all three of these programs can exactly reproduce a KS-DFT calculation via fragment calculations. The first of our in-house codes handles non-interacting electrons in arbitrary one-dimensional potentials with any number of fragments. This code is used to explore how the exact partition potential changes for different partitionings of the same system and also to study features which determine which systems yield non-integer PDFT occupations and which systems are locked into integer PDFT occupations. The second in-house code, CADMium, performs real-space calculations of diatomic molecules. Features of the exact partition potential are studied for a variety of cases and an analytical formula determining singularities in the partition potential is derived. We introduce an approximation for the non-additive kinetic energy and show how this quantity can be computed exactly. Finally a PDFT functional is developed to address the issues of static correlation and delocalization errors in approximations within DFT. The functional is applied to the dissociation of H2 + and H2.
Energy Technology Data Exchange (ETDEWEB)
Peng, Degao; Yang, Yang; Zhang, Peng [Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States); Yang, Weitao, E-mail: weitao.yang@duke.edu [Department of Chemistry and Department of Physics, Duke University, Durham, North Carolina 27708 (United States)
2014-12-07
In this article, we develop systematically second random phase approximations (RPA) and Tamm-Dancoff approximations (TDA) of particle-hole and particle-particle channels for calculating molecular excitation energies. The second particle-hole RPA/TDA can capture double excitations missed by the particle-hole RPA/TDA and time-dependent density-functional theory (TDDFT), while the second particle-particle RPA/TDA recovers non-highest-occupied-molecular-orbital excitations missed by the particle-particle RPA/TDA. With proper orbital restrictions, these restricted second RPAs and TDAs have a formal scaling of only O(N{sup 4}). The restricted versions of second RPAs and TDAs are tested with various small molecules to show some positive results. Data suggest that the restricted second particle-hole TDA (r2ph-TDA) has the best overall performance with a correlation coefficient similar to TDDFT, but with a larger negative bias. The negative bias of the r2ph-TDA may be induced by the unaccounted ground state correlation energy to be investigated further. Overall, the r2ph-TDA is recommended to study systems with both single and some low-lying double excitations with a moderate accuracy. Some expressions on excited state property evaluations, such as 〈S{sup ^2}〉 are also developed and tested.
Peng, Degao; Yang, Yang; Zhang, Peng; Yang, Weitao
2014-12-01
In this article, we develop systematically second random phase approximations (RPA) and Tamm-Dancoff approximations (TDA) of particle-hole and particle-particle channels for calculating molecular excitation energies. The second particle-hole RPA/TDA can capture double excitations missed by the particle-hole RPA/TDA and time-dependent density-functional theory (TDDFT), while the second particle-particle RPA/TDA recovers non-highest-occupied-molecular-orbital excitations missed by the particle-particle RPA/TDA. With proper orbital restrictions, these restricted second RPAs and TDAs have a formal scaling of only O(N4). The restricted versions of second RPAs and TDAs are tested with various small molecules to show some positive results. Data suggest that the restricted second particle-hole TDA (r2ph-TDA) has the best overall performance with a correlation coefficient similar to TDDFT, but with a larger negative bias. The negative bias of the r2ph-TDA may be induced by the unaccounted ground state correlation energy to be investigated further. Overall, the r2ph-TDA is recommended to study systems with both single and some low-lying double excitations with a moderate accuracy. Some expressions on excited state property evaluations, such as < hat{S}2rangle are also developed and tested.
Applications of Discrepancy Theory in Multiobjective Approximation
Glaßer, Christian; Witek, Maximilian
2011-01-01
We apply a multi-color extension of the Beck-Fiala theorem to show that the multiobjective maximum traveling salesman problem is randomized 1/2-approximable on directed graphs and randomized 2/3-approximable on undirected graphs. Using the same technique we show that the multiobjective maximum satisfiablilty problem is 1/2-approximable.
Fractal Trigonometric Polynomials for Restricted Range Approximation
Chand, A. K. B.; Navascués, M. A.; Viswanathan, P.; Katiyar, S. K.
2016-05-01
One-sided approximation tackles the problem of approximation of a prescribed function by simple traditional functions such as polynomials or trigonometric functions that lie completely above or below it. In this paper, we use the concept of fractal interpolation function (FIF), precisely of fractal trigonometric polynomials, to construct one-sided uniform approximants for some classes of continuous functions.
Axiomatic Characterizations of IVF Rough Approximation Operators
Directory of Open Access Journals (Sweden)
Guangji Yu
2014-01-01
Full Text Available This paper is devoted to the study of axiomatic characterizations of IVF rough approximation operators. IVF approximation spaces are investigated. The fact that different IVF operators satisfy some axioms to guarantee the existence of different types of IVF relations which produce the same operators is proved and then IVF rough approximation operators are characterized by axioms.
Some relations between entropy and approximation numbers
Institute of Scientific and Technical Information of China (English)
郑志明
1999-01-01
A general result is obtained which relates the entropy numbers of compact maps on Hilbert space to its approximation numbers. Compared with previous works in this area, it is particularly convenient for dealing with the cases where the approximation numbers decay rapidly. A nice estimation between entropy and approximation numbers for noncompact maps is given.
Nonlinear approximation with dictionaries, I: Direct estimates
DEFF Research Database (Denmark)
Gribonval, Rémi; Nielsen, Morten
$-term approximation with algorithmic constraints: thresholding and Chebychev approximation classes are studied respectively. We consider embeddings of the Jackson type (direct estimates) of sparsity spaces into the mentioned approximation classes. General direct estimates are based on the geometry of the Banach space...
Operator approximant problems arising from quantum theory
Maher, Philip J
2017-01-01
This book offers an account of a number of aspects of operator theory, mainly developed since the 1980s, whose problems have their roots in quantum theory. The research presented is in non-commutative operator approximation theory or, to use Halmos' terminology, in operator approximants. Focusing on the concept of approximants, this self-contained book is suitable for graduate courses.
Advanced Concepts and Methods of Approximate Reasoning
1989-12-01
and L. Valverde. On mode and implication in approximate reasoning. In M.M. Gupta, A. Kandel, W. Bandler , J.B. Kiszka, editors, Approximate Reasoning and...190, 1981. [43] E. Trillas and L. Valverde. On mode and implication in approximate reasoning. In M.M. Gupta, A. Kandel, W. Bandler , J.B. Kiszka
NONLINEAR APPROXIMATION WITH GENERAL WAVE PACKETS
Institute of Scientific and Technical Information of China (English)
L. Borup; M. Nielsen
2005-01-01
We study nonlinear approximation in the Triebel-Lizorkin spaces with dictionaries formed by dilating and translating one single function g. A general Jackson inequality is derived for best m-term approximation with such dictionaries. In some special cases where g has a special structure, a complete characterization of the approximation spaces is derived.
Approximate Nearest Neighbor Queries among Parallel Segments
DEFF Research Database (Denmark)
Emiris, Ioannis Z.; Malamatos, Theocharis; Tsigaridas, Elias
2010-01-01
We develop a data structure for answering efficiently approximate nearest neighbor queries over a set of parallel segments in three dimensions. We connect this problem to approximate nearest neighbor searching under weight constraints and approximate nearest neighbor searching on historical data...
Nonlinear approximation with general wave packets
DEFF Research Database (Denmark)
Borup, Lasse; Nielsen, Morten
2005-01-01
We study nonlinear approximation in the Triebel-Lizorkin spaces with dictionaries formed by dilating and translating one single function g. A general Jackson inequality is derived for best m-term approximation with such dictionaries. In some special cases where g has a special structure, a complete...... characterization of the approximation spaces is derived....
Nonlinear approximation with bi-framelets
DEFF Research Database (Denmark)
Borup, Lasse; Nielsen, Morten; Gribonval, Rémi
2005-01-01
We study the approximation in Lebesgue spaces of wavelet bi-frame systems given by translations and dilations of a finite set of generators. A complete characterization of the approximation spaces associated with best m-term approximation of wavelet bi-framelet systems is given...
Approximation properties of fine hyperbolic graphs
Indian Academy of Sciences (India)
Benyin Fu
2016-05-01
In this paper, we propose a definition of approximation property which is called the metric invariant translation approximation property for a countable discrete metric space. Moreover, we use the techniques of Ozawa’s to prove that a fine hyperbolic graph has the metric invariant translation approximation property.
Hydration thermodynamics beyond the linear response approximation
Raineri, Fernando O.
2016-10-01
The solvation energetics associated with the transformation of a solute molecule at infinite dilution in water from an initial state A to a final state B is reconsidered. The two solute states have different potentials energies of interaction, {{\\Psi}\\text{A}} and {{\\Psi}\\text{B}} , with the solvent environment. Throughout the A \\to B transformation of the solute, the solvation system is described by a Hamiltonian H≤ft(ξ \\right) that changes linearly with the coupling parameter ξ. By focusing on the characterization of the probability density {{\\wp}ξ}≤ft( y\\right) that the dimensionless perturbational solute-solvent interaction energy Y=β ≤ft({{\\Psi}\\text{B}}-{{\\Psi}\\text{A}}\\right) has numerical value y when the coupling parameter is ξ, we derive a hierarchy of differential equation relations between the ξ-dependent cumulant functions of various orders in the expansion of the appropriate cumulant generating function. On the basis of this theoretical framework we then introduce an inherently nonlinear solvation model for which we are able to find analytical results for both {{\\wp}ξ} ≤ft( y\\right) and for the solvation thermodynamic functions. The solvation model is based on the premise that there is an upper or a lower bound (depending on the nature of the interactions considered) to the amplitude of the fluctuations of Y in the solution system at equilibrium. The results reveal essential differences in behavior for the model when compared with the linear response approximation to solvation, particularly with regards to the probability density {{\\wp}ξ} ≤ft( y\\right) . The analytical expressions for the solvation properties show, however, that the linear response behavior is recovered from the new model when the room for the thermal fluctuations in Y is not restricted by the existence of a nearby bound. We compare the predictions of the model with the results from molecular dynamics computer simulations for aqueous solvation, in
Pfaff, R.; Freudenreich, H.; Klenzing, J.; Liebrecht, C.; Valladares, C.
2011-01-01
As solar activity has increased, the ionosphere F-peak has been elevated on numerous occasions above the C/NOFS satellite perigee of 400km. In particular, during the month of April, 2011, the satellite consistently journeyed below the F-peak whenever the orbit was in the region of the South Atlantic anomaly after sunset. During these passes, data from the electric field and plasma density probes on the satellite have revealed two types of instabilities which had not previously been observed in the C/NOFS data set (to our knowledge): The first is evidence for 400-500km-scale bottomside "undulations" that appear in the density and electric field data. In one case, these large scale waves are associated with a strong shear in the zonal E x B flow, as evidenced by variations in the meridional (outward) electric fields observed above and below the F-peak. These undulations are devoid of smaller scale structures in the early evening, yet appear at later local times along the same orbit associated with fully-developed spread-F with smaller scale structures. This suggests that they may be precursor waves for spread-F, driven by a collisional shear instability, following ideas advanced previously by researchers using data from the Jicamarca radar. A second new result (for C/NOFS) is the appearance of km-scale irregularities that are a common feature in the electric field and plasma density data that also appear when the satellite is below the F -peak at night. The vector electric field instrument on C/NOFS clearly shows that the electric field component of these waves is strongest in the zonal direction. These waves are strongly correlated with simultaneous observations of plasma density oscillations and appear both with, and without, evidence of larger-scale spread-F depletions. These km-scale, quasi-coherent waves strongly resemble the bottomside, sinusoidal irregularities reported in the Atmosphere Explorer satellite data set by Valladares et al. [JGR, 88, 8025, 1983
Ions in solution: density corrected density functional theory (DC-DFT).
Kim, Min-Cheol; Sim, Eunji; Burke, Kieron
2014-05-14
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes of density functional theory calculations are significantly improved by using densities more accurate than the self-consistent densities. We discuss how to identify such cases, and how DC-DFT applies more generally. To illustrate, we calculate potential energy surfaces of HO·Cl(-) and HO·H2O complexes using various common approximate functionals, with and without this density correction. Commonly used approximations yield wrongly shaped surfaces and/or incorrect minima when calculated self consistently, while yielding almost identical shapes and minima when density corrected. This improvement is retained even in the presence of implicit solvent.
Ions in solution: Density Corrected Density Functional Theory (DC-DFT)
Kim, Min-Cheol; Burke, Kieron
2014-01-01
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes of density functional theory calculations are significantly improved by using densities more accurate than the self-consistent densities. We discuss how to identify such cases, and how DC-DFT applies more generally. To illustrate, we calculate potential energy surfaces of HO$\\cdot$Cl$^-$ and HO$\\cdot$H$_2$O complexes using various common approximate functionals, with and without this density correction. Commonly used approximations yield wrongly shaped surfaces and/or incorrect minima when calculated self consistently, while yielding almost identical shapes and minima when density corrected. This improvement is retained even in the presence of implicit solvent.
Resonant-state expansion Born Approximation
Doost, M B
2015-01-01
The Born Approximation is a fundamental formula in Physics, it allows the calculation of weak scattering via the Fourier transform of the scattering potential. I extend the Born Approximation by including in the formula the Fourier transform of a truncated basis of the infinite number of appropriately normalised resonant states. This extension of the Born Approximation is named the Resonant-State Expansion Born Approximation or RSE Born Approximation. The resonant-states of the system can be calculated using the recently discovered RSE perturbation theory for electrodynamics and normalised correctly to appear in spectral Green's functions via the flux volume normalisation.
Canonical Sets of Best L1-Approximation
Directory of Open Access Journals (Sweden)
Dimiter Dryanov
2012-01-01
Full Text Available In mathematics, the term approximation usually means either interpolation on a point set or approximation with respect to a given distance. There is a concept, which joins the two approaches together, and this is the concept of characterization of the best approximants via interpolation. It turns out that for some large classes of functions the best approximants with respect to a certain distance can be constructed by interpolation on a point set that does not depend on the choice of the function to be approximated. Such point sets are called canonical sets of best approximation. The present paper summarizes results on canonical sets of best L1-approximation with emphasis on multivariate interpolation and best L1-approximation by blending functions. The best L1-approximants are characterized as transfinite interpolants on canonical sets. The notion of a Haar-Chebyshev system in the multivariate case is discussed also. In this context, it is shown that some multivariate interpolation spaces share properties of univariate Haar-Chebyshev systems. We study also the problem of best one-sided multivariate L1-approximation by sums of univariate functions. Explicit constructions of best one-sided L1-approximants give rise to well-known and new inequalities.
Mapping moveout approximations in TI media
Stovas, Alexey
2013-11-21
Moveout approximations play a very important role in seismic modeling, inversion, and scanning for parameters in complex media. We developed a scheme to map one-way moveout approximations for transversely isotropic media with a vertical axis of symmetry (VTI), which is widely available, to the tilted case (TTI) by introducing the effective tilt angle. As a result, we obtained highly accurate TTI moveout equations analogous with their VTI counterparts. Our analysis showed that the most accurate approximation is obtained from the mapping of generalized approximation. The new moveout approximations allow for, as the examples demonstrate, accurate description of moveout in the TTI case even for vertical heterogeneity. The proposed moveout approximations can be easily used for inversion in a layered TTI medium because the parameters of these approximations explicitly depend on corresponding effective parameters in a layered VTI medium.
An Approximate Approach to Automatic Kernel Selection.
Ding, Lizhong; Liao, Shizhong
2016-02-02
Kernel selection is a fundamental problem of kernel-based learning algorithms. In this paper, we propose an approximate approach to automatic kernel selection for regression from the perspective of kernel matrix approximation. We first introduce multilevel circulant matrices into automatic kernel selection, and develop two approximate kernel selection algorithms by exploiting the computational virtues of multilevel circulant matrices. The complexity of the proposed algorithms is quasi-linear in the number of data points. Then, we prove an approximation error bound to measure the effect of the approximation in kernel matrices by multilevel circulant matrices on the hypothesis and further show that the approximate hypothesis produced with multilevel circulant matrices converges to the accurate hypothesis produced with kernel matrices. Experimental evaluations on benchmark datasets demonstrate the effectiveness of approximate kernel selection.
On Gakerkin approximations for the quasigeostrophic equations
Rocha, Cesar B; Grooms, Ian
2015-01-01
We study the representation of approximate solutions of the three-dimensional quasigeostrophic (QG) equations using Galerkin series with standard vertical modes. In particular, we show that standard modes are compatible with nonzero buoyancy at the surfaces and can be used to solve the Eady problem. We extend two existing Galerkin approaches (A and B) and develop a new Galerkin approximation (C). Approximation A, due to Flierl (1978), represents the streamfunction as a truncated Galerkin series and defines the potential vorticity (PV) that satisfies the inversion problem exactly. Approximation B, due to Tulloch and Smith (2009b), represents the PV as a truncated Galerkin series and calculates the streamfunction that satisfies the inversion problem exactly. Approximation C, the true Galerkin approximation for the QG equations, represents both streamfunction and PV as truncated Galerkin series, but does not satisfy the inversion equation exactly. The three approximations are fundamentally different unless the b...
Approximation of quadrilaterals by rational quadrilaterals in the plane
Indian Academy of Sciences (India)
2017-02-01
Many questions about triangles and quadrilaterals with rational sides, diagonals and areas can be reduced to solving certain diophantine equations. We look at a number of such questions including the question of approximating arbitrary triangles and quadrilaterals by those with rational sides, diagonals and areas. We transform these problems into questions on the existence of infinitely many rational solutions on a two parameter family of quartic curves. This is further transformed to a two parameter family of elliptic curves to deduce our main result concerning density of points on a line which are at a rational distance from three collinear points (Theorem 4). We deducefrom this a new proof of density of rational quadrilaterals in the space of all quadrilaterals (Theorem 39). The other main result (Theorem 3) of this article is on the density of rational triangles which is related to analyzing rational points on the unit circle. Interestingly, this enables us to deduce that parallelograms with rational sides and area are dense in the class of all parallelograms. We also give a criterion for density of certain sets in topological spaces using local product structure and prove the density Theorem 6 in the appendix section. An application of this proves the density of rational points as stated in Theorem 31.
Disagreement, Uncertainty and the True Predictive Density
Fabian Krüger; Ingmar Nolte
2011-01-01
This paper generalizes the discussion about disagreement versus uncertainty in macroeconomic survey data by emphasizing the importance of the (unknown) true predictive density. Using a forecast combination approach, we ask whether cross sections of survey point forecasts help to approximate the true predictive density. We find that although these cross-sections perform poorly individually, their inclusion into combined predictive densities can significantly improve upon densities relying sole...
Parity Violating Electron Scattering in the Relativistic Eikonal Approximation
Institute of Scientific and Technical Information of China (English)
DONG Tie-Kuang; REN Zhong-Zhou
2008-01-01
The parity violating electron scattering is investigated in the relativistic Eikonal approximation. The parity violating asymmetry parameters for many isotopes are calculated. In calculations the proton and neutron densities are obtained from the relativistic mean-field theory. We take Ni isotopes as examples to analyse the behaviour of the parity violating asymmetry parameters. The results show that the parity violating asymmetry parameter is sensitive to the difference between the proton and neutron densities. The amplitude of the parity violating asymmetry parameter increases with the distance between the minima of proton and neutron form factors. Our results are useful for future parity violating electron scattering experiments. By comparing our results with experimental data one can test the validity of the relativistic mean-field theory in calculating the neutron densities of nuclei.
Improving biconnectivity approximation via local optimization
Energy Technology Data Exchange (ETDEWEB)
Ka Wong Chong; Tak Wah Lam [Univ. of Hong Kong (Hong Kong)
1996-12-31
The problem of finding the minimum biconnected spanning subgraph of an undirected graph is NP-hard. A lot of effort has been made to find biconnected spanning subgraphs that approximate to the minimum one as close as possible. Recently, new polynomial-time (sequential) approximation algorithms have been devised to improve the approximation factor from 2 to 5/3 , then 3/2, while NC algorithms have also been known to achieve 7/4 + {epsilon}. This paper presents a new technique which can be used to further improve parallel approximation factors to 5/3 + {epsilon}. In the sequential context, the technique reveals an algorithm with a factor of {alpha} + 1/5, where a is the approximation factor of any 2-edge connectivity approximation algorithm.
Frankenstein's Glue: Transition functions for approximate solutions
Yunes, N
2006-01-01
Approximations are commonly employed to find approximate solutions to the Einstein equations. These solutions, however, are usually only valid in some specific spacetime region. A global solution can be constructed by gluing approximate solutions together, but this procedure is difficult because discontinuities can arise, leading to large violations of the Einstein equations. In this paper, we provide an attempt to formalize this gluing scheme by studying transition functions that join approximate solutions together. In particular, we propose certain sufficient conditions on these functions and proof that these conditions guarantee that the joined solution still satisfies the Einstein equations to the same order as the approximate ones. An example is also provided for a binary system of non-spinning black holes, where the approximate solutions are taken to be given by a post-Newtonian expansion and a perturbed Schwarzschild solution. For this specific case, we show that if the transition functions satisfy the...
Floating-Point $L^2$-Approximations
Brisebarre, Nicolas; Hanrot, Guillaume
2007-01-01
International audience; Computing good polynomial approximations to usual functions is an important topic for the computer evaluation of those functions. These approximations can be good under several criteria, the most desirable being probably that the relative error is as small as possible in the $L^{\\infty}$ sense, i.e. everywhere on the interval under study. In the present paper, we investigate a simpler criterion, the $L^2$ case. Though finding a best polynomial $L^2$-approximation with ...
Metric Diophantine approximation on homogeneous varieties
Ghosh, Anish; Nevo, Amos
2012-01-01
We develop the metric theory of Diophantine approximation on homogeneous varieties of semisimple algebraic groups and prove results analogous to the classical Khinchin and Jarnik theorems. In full generality our results establish simultaneous Diophantine approximation with respect to several completions, and Diophantine approximation over general number fields using S-algebraic integers. In several important examples, the metric results we obtain are optimal. The proof uses quantitative equidistribution properties of suitable averaging operators, which are derived from spectral bounds in automorphic representations.
Approximately liner phase IIR digital filter banks
J. D. Ćertić; M. D. Lutovac; L. D. Milić
2013-01-01
In this paper, uniform and nonuniform digital filter banks based on approximately linear phase IIR filters and frequency response masking technique (FRM) are presented. Both filter banks are realized as a connection of an interpolated half-band approximately linear phase IIR filter as a first stage of the FRM design and an appropriate number of masking filters. The masking filters are half-band IIR filters with an approximately linear phase. The resulting IIR filter banks are compared with li...
A Note on Generalized Approximation Property
Directory of Open Access Journals (Sweden)
Antara Bhar
2013-01-01
Full Text Available We introduce a notion of generalized approximation property, which we refer to as --AP possessed by a Banach space , corresponding to an arbitrary Banach sequence space and a convex subset of , the class of bounded linear operators on . This property includes approximation property studied by Grothendieck, -approximation property considered by Sinha and Karn and Delgado et al., and also approximation property studied by Lissitsin et al. We characterize a Banach space having --AP with the help of -compact operators, -nuclear operators, and quasi--nuclear operators. A particular case for ( has also been characterized.
Upper Bounds on Numerical Approximation Errors
DEFF Research Database (Denmark)
Raahauge, Peter
2004-01-01
This paper suggests a method for determining rigorous upper bounds on approximationerrors of numerical solutions to infinite horizon dynamic programming models.Bounds are provided for approximations of the value function and the policyfunction as well as the derivatives of the value function....... The bounds apply to moregeneral problems than existing bounding methods do. For instance, since strict concavityis not required, linear models and piecewise linear approximations can bedealt with. Despite the generality, the bounds perform well in comparison with existingmethods even when applied...... to approximations of a standard (strictly concave)growth model.KEYWORDS: Numerical approximation errors, Bellman contractions, Error bounds...
TMB: Automatic differentiation and laplace approximation
DEFF Research Database (Denmark)
Kristensen, Kasper; Nielsen, Anders; Berg, Casper Willestofte
2016-01-01
computations. The user defines the joint likelihood for the data and the random effects as a C++ template function, while all the other operations are done in R; e.g., reading in the data. The package evaluates and maximizes the Laplace approximation of the marginal likelihood where the random effects...... are automatically integrated out. This approximation, and its derivatives, are obtained using automatic differentiation (up to order three) of the joint likelihood. The computations are designed to be fast for problems with many random effects (approximate to 10(6)) and parameters (approximate to 10...
A multiconfigurational hybrid density-functional theory
Sharkas, Kamal; Jensen, Hans Jørgen Aa; Toulouse, Julien; 10.1063/1.4733672
2012-01-01
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the electron-electron interaction. This gives a straightforward extension of the usual hybrid approximations by essentially adding a fraction \\lambda of exact static correlation in addition to the fraction \\lambda of exact exchange. Test calculations on the cycloaddition reactions of ozone with ethylene or acetylene and the dissociation of diatomic molecules with the Perdew-Burke-Ernzerhof (PBE) and Becke-Lee-Yang-Parr (BLYP) density functionals show that a good value of \\lambda is 0.25, as in the usual hybrid approximations. The results suggest that the proposed multiconfigurational hybrid approximations can improve over usual density-functional calculations for situations with strong static correlation effects.
Integer Discontinuity of Density Functional Theory
Mosquera, Martin A
2014-01-01
Density functional approximations to the exchange-correlation energy of Kohn-Sham theory, such as the local density approximation and generalized gradient approximations, lack the well-known integer discontinuity, a feature that is critical to describe molecular dissociation correctly. Moreover, standard approximations to the exchange-correlation energy also fail to yield the correct linear dependence of the ground-state energy on the number of electrons when this is a non-integer number obtained from the grand canonical ensemble statistics. We present a formal framework to restore the integer discontinuity of any density functional approximation. Our formalism derives from a formula for the exact energy functional and a new constrained search functional that recovers the linear dependence of the energy on the number of electrons.
Inversion and approximation of Laplace transforms
Lear, W. M.
1980-01-01
A method of inverting Laplace transforms by using a set of orthonormal functions is reported. As a byproduct of the inversion, approximation of complicated Laplace transforms by a transform with a series of simple poles along the left half plane real axis is shown. The inversion and approximation process is simple enough to be put on a programmable hand calculator.
Computing Functions by Approximating the Input
Goldberg, Mayer
2012-01-01
In computing real-valued functions, it is ordinarily assumed that the input to the function is known, and it is the output that we need to approximate. In this work, we take the opposite approach: we show how to compute the values of some transcendental functions by approximating the input to these functions, and obtaining exact answers for their…
Non-Linear Approximation of Bayesian Update
Litvinenko, Alexander
2016-06-23
We develop a non-linear approximation of expensive Bayesian formula. This non-linear approximation is applied directly to Polynomial Chaos Coefficients. In this way, we avoid Monte Carlo sampling and sampling error. We can show that the famous Kalman Update formula is a particular case of this update.
Random Attractors of Stochastic Modified Boussinesq Approximation
Institute of Scientific and Technical Information of China (English)
郭春晓
2011-01-01
The Boussinesq approximation is a reasonable model to describe processes in body interior in planetary physics. We refer to [1] and [2] for a derivation of the Boussinesq approximation, and [3] for some related results of existence and uniqueness of solution.
Approximating a harmonizable isotropic random field
Directory of Open Access Journals (Sweden)
Randall J. Swift
2001-01-01
Full Text Available The class of harmonizable fields is a natural extension of the class of stationary fields. This paper considers a stochastic series approximation of a harmonizable isotropic random field. This approximation is useful for numerical simulation of such a field.
On approximating multi-criteria TSP
Manthey, Bodo; Albers, S.; Marion, J.-Y.
2009-01-01
We present approximation algorithms for almost all variants of the multi-criteria traveling salesman problem (TSP), whose performances are independent of the number $k$ of criteria and come close to the approximation ratios obtained for TSP with a single objective function. We present randomized app
Regression with Sparse Approximations of Data
DEFF Research Database (Denmark)
Noorzad, Pardis; Sturm, Bob L.
2012-01-01
We propose sparse approximation weighted regression (SPARROW), a method for local estimation of the regression function that uses sparse approximation with a dictionary of measurements. SPARROW estimates the regression function at a point with a linear combination of a few regressands selected by...
A case where BO Approximation breaks down
Institute of Scientific and Technical Information of China (English)
无
2007-01-01
@@ The Bom-Oppenheimer (BO)Approximation is ubiquitous in molecular physics,quantum physics and quantum chemistry. However, CAS researchers recently observed a breakdown of the Approximation in the reaction of fluorine with deuterium atoms.The result has been published in the August 24 issue of Science.
Two Point Pade Approximants and Duality
Banks, Tom
2013-01-01
We propose the use of two point Pade approximants to find expressions valid uniformly in coupling constant for theories with both weak and strong coupling expansions. In particular, one can use these approximants in models with a strong/weak duality, when the symmetries do not determine exact expressions for some quantity.
Function Approximation Using Probabilistic Fuzzy Systems
J.H. van den Berg (Jan); U. Kaymak (Uzay); R.J. Almeida e Santos Nogueira (Rui Jorge)
2011-01-01
textabstractWe consider function approximation by fuzzy systems. Fuzzy systems are typically used for approximating deterministic functions, in which the stochastic uncertainty is ignored. We propose probabilistic fuzzy systems in which the probabilistic nature of uncertainty is taken into account.
Approximation of the Inverse -Frame Operator
Indian Academy of Sciences (India)
M R Abdollahpour; A Najati
2011-05-01
In this paper, we introduce the concept of (strong) projection method for -frames which works for all conditional -Riesz frames. We also derive a method for approximation of the inverse -frame operator which is efficient for all -frames. We show how the inverse of -frame operator can be approximated as close as we like using finite-dimensional linear algebra.
Nonlinear approximation with dictionaries I. Direct estimates
DEFF Research Database (Denmark)
Gribonval, Rémi; Nielsen, Morten
2004-01-01
with algorithmic constraints: thresholding and Chebychev approximation classes are studied, respectively. We consider embeddings of the Jackson type (direct estimates) of sparsity spaces into the mentioned approximation classes. General direct estimates are based on the geometry of the Banach space, and we prove...
Approximations for stop-loss reinsurance premiums
Reijnen, Rajko; Albers, Willem/Wim; Kallenberg, W.C.M.
2005-01-01
Various approximations of stop-loss reinsurance premiums are described in literature. For a wide variety of claim size distributions and retention levels, such approximations are compared in this paper to each other, as well as to a quantitative criterion. For the aggregate claims two models are use
Quirks of Stirling's Approximation
Macrae, Roderick M.; Allgeier, Benjamin M.
2013-01-01
Stirling's approximation to ln "n"! is typically introduced to physical chemistry students as a step in the derivation of the statistical expression for the entropy. However, naive application of this approximation leads to incorrect conclusions. In this article, the problem is first illustrated using a familiar "toy…
INVARIANT RANDOM APPROXIMATION IN NONCONVEX DOMAIN
Directory of Open Access Journals (Sweden)
R. Shrivastava
2012-05-01
Full Text Available Random fixed point results in the setup of compact and weakly compact domain of Banach spaces which is not necessary starshaped have been obtained in the present work. Invariant random approximation results have also been determined asits application. In this way, random version of invariant approximation results due toMukherjee and Som [13] and Singh [17] have been given.
Approximability and Parameterized Complexity of Minmax Values
DEFF Research Database (Denmark)
Hansen, Kristoffer Arnsfelt; Hansen, Thomas Dueholm; Miltersen, Peter Bro;
2008-01-01
We consider approximating the minmax value of a multi player game in strategic form. Tightening recent bounds by Borgs et al., we observe that approximating the value with a precision of ε log n digits (for any constant ε > 0) is NP-hard, where n is the size of the game. On the other hand...
Hardness of approximation for strip packing
DEFF Research Database (Denmark)
Adamaszek, Anna Maria; Kociumaka, Tomasz; Pilipczuk, Marcin
2017-01-01
[SODA 2016] have recently proposed a (1.4 + ϵ)-approximation algorithm for this variant, thus showing that strip packing with polynomially bounded data can be approximated better than when exponentially large values are allowed in the input. Their result has subsequently been improved to a (4/3 + ϵ...
Approximations for stop-loss reinsurance premiums
Reijnen, Rajko; Albers, Willem; Kallenberg, Wilbert C.M.
2005-01-01
Various approximations of stop-loss reinsurance premiums are described in literature. For a wide variety of claim size distributions and retention levels, such approximations are compared in this paper to each other, as well as to a quantitative criterion. For the aggregate claims two models are use
Approximations for stop-loss reinsurance premiums
Reijnen, R.; Albers, W.; Kallenberg, W.C.M.
2003-01-01
Various approximations of stop-loss reinsurance premiums are described in literature. For a wide variety of claim size distributions and retention levels, such approximations are compared in this paper to each other, as well as to a quantitative criterion. For the aggregate claims two models are use
Lifetime of the Nonlinear Geometric Optics Approximation
DEFF Research Database (Denmark)
Binzer, Knud Andreas
The subject of the thesis is to study acertain approximation method for highly oscillatory solutions to nonlinear partial differential equations.......The subject of the thesis is to study acertain approximation method for highly oscillatory solutions to nonlinear partial differential equations....
Simple Lie groups without the approximation property
DEFF Research Database (Denmark)
Haagerup, Uffe; de Laat, Tim
2013-01-01
For a locally compact group G, let A(G) denote its Fourier algebra, and let M0A(G) denote the space of completely bounded Fourier multipliers on G. The group G is said to have the Approximation Property (AP) if the constant function 1 can be approximated by a net in A(G) in the weak-∗ topology...
An improved proximity force approximation for electrostatics
Fosco, C D; Mazzitelli, F D
2012-01-01
A quite straightforward approximation for the electrostatic interaction between two perfectly conducting surfaces suggests itself when the distance between them is much smaller than the characteristic lengths associated to their shapes. Indeed, in the so called "proximity force approximation" the electrostatic force is evaluated by first dividing each surface into a set of small flat patches, and then adding up the forces due two opposite pairs, the contribution of which are approximated as due to pairs of parallel planes. This approximation has been widely and successfully applied to different contexts, ranging from nuclear physics to Casimir effect calculations. We present here an improvement on this approximation, based on a derivative expansion for the electrostatic energy contained between the surfaces. The results obtained could be useful to discuss the geometric dependence of the electrostatic force, and also as a convenient benchmark for numerical analyses of the tip-sample electrostatic interaction i...
Approximate Furthest Neighbor in High Dimensions
DEFF Research Database (Denmark)
Pagh, Rasmus; Silvestri, Francesco; Sivertsen, Johan von Tangen;
2015-01-01
Much recent work has been devoted to approximate nearest neighbor queries. Motivated by applications in recommender systems, we consider approximate furthest neighbor (AFN) queries. We present a simple, fast, and highly practical data structure for answering AFN queries in high-dimensional Euclid......Much recent work has been devoted to approximate nearest neighbor queries. Motivated by applications in recommender systems, we consider approximate furthest neighbor (AFN) queries. We present a simple, fast, and highly practical data structure for answering AFN queries in high......-dimensional Euclidean space. We build on the technique of Indyk (SODA 2003), storing random projections to provide sublinear query time for AFN. However, we introduce a different query algorithm, improving on Indyk’s approximation factor and reducing the running time by a logarithmic factor. We also present a variation...
Trajectory averaging for stochastic approximation MCMC algorithms
Liang, Faming
2010-01-01
The subject of stochastic approximation was founded by Robbins and Monro [Ann. Math. Statist. 22 (1951) 400--407]. After five decades of continual development, it has developed into an important area in systems control and optimization, and it has also served as a prototype for the development of adaptive algorithms for on-line estimation and control of stochastic systems. Recently, it has been used in statistics with Markov chain Monte Carlo for solving maximum likelihood estimation problems and for general simulation and optimizations. In this paper, we first show that the trajectory averaging estimator is asymptotically efficient for the stochastic approximation MCMC (SAMCMC) algorithm under mild conditions, and then apply this result to the stochastic approximation Monte Carlo algorithm [Liang, Liu and Carroll J. Amer. Statist. Assoc. 102 (2007) 305--320]. The application of the trajectory averaging estimator to other stochastic approximation MCMC algorithms, for example, a stochastic approximation MLE al...
Approximating maximum clique with a Hopfield network.
Jagota, A
1995-01-01
In a graph, a clique is a set of vertices such that every pair is connected by an edge. MAX-CLIQUE is the optimization problem of finding the largest clique in a given graph and is NP-hard, even to approximate well. Several real-world and theory problems can be modeled as MAX-CLIQUE. In this paper, we efficiently approximate MAX-CLIQUE in a special case of the Hopfield network whose stable states are maximal cliques. We present several energy-descent optimizing dynamics; both discrete (deterministic and stochastic) and continuous. One of these emulates, as special cases, two well-known greedy algorithms for approximating MAX-CLIQUE. We report on detailed empirical comparisons on random graphs and on harder ones. Mean-field annealing, an efficient approximation to simulated annealing, and a stochastic dynamics are the narrow but clear winners. All dynamics approximate much better than one which emulates a "naive" greedy heuristic.
A systematic sequence of relativistic approximations.
Dyall, Kenneth G
2002-06-01
An approach to the development of a systematic sequence of relativistic approximations is reviewed. The approach depends on the atomically localized nature of relativistic effects, and is based on the normalized elimination of the small component in the matrix modified Dirac equation. Errors in the approximations are assessed relative to four-component Dirac-Hartree-Fock calculations or other reference points. Projection onto the positive energy states of the isolated atoms provides an approximation in which the energy-dependent parts of the matrices can be evaluated in separate atomic calculations and implemented in terms of two sets of contraction coefficients. The errors in this approximation are extremely small, of the order of 0.001 pm in bond lengths and tens of microhartrees in absolute energies. From this approximation it is possible to partition the atoms into relativistic and nonrelativistic groups and to treat the latter with the standard operators of nonrelativistic quantum mechanics. This partitioning is shared with the relativistic effective core potential approximation. For atoms in the second period, errors in the approximation are of the order of a few hundredths of a picometer in bond lengths and less than 1 kJ mol(-1) in dissociation energies; for atoms in the third period, errors are a few tenths of a picometer and a few kilojoule/mole, respectively. A third approximation for scalar relativistic effects replaces the relativistic two-electron integrals with the nonrelativistic integrals evaluated with the atomic Foldy-Wouthuysen coefficients as contraction coefficients. It is similar to the Douglas-Kroll-Hess approximation, and is accurate to about 0.1 pm and a few tenths of a kilojoule/mole. The integrals in all the approximations are no more complicated than the integrals in the full relativistic methods, and their derivatives are correspondingly easy to formulate and evaluate.
Laplacian-based generalized gradient approximations for the exchange energy
Cancio, Antonio C
2013-01-01
It is well known that in the gradient expansion approximation to density functional theory (DFT) the gradient and Laplacian of the density make interchangeable contributions to the exchange correlation (XC) energy. This is an arbitrary "gauge" freedom for building DFT models, normally used to eliminate the Laplacian from the generalized gradient approximation (GGA) level of DFT development. We explore the implications of keeping the Laplacian at this level of DFT, to develop a model that fits the known behavior of the XC hole, which can only be described as a system average in conventional GGA. We generate a family of exchange models that obey the same constraints as conventional GGA's, but which in addition have a finite-valued potential at the atomic nucleus unlike GGA's. These are tested against exact densities and exchange potentials for small atoms, and for constraints chosen to reproduce the SOGGA and the APBE variants of the GGA. The model reliably reproduces exchange energies of closed shell atoms, on...
Energy Technology Data Exchange (ETDEWEB)
Shankar, A., E-mail: amitshan2009@gmail.com [Department of Physics, Mizoram University, Aizawl 796004 (India); Rai, D.P., E-mail: dibyaprakashrai@gmail.com [Beijing Computational Science Research Center, 3 Heqing Road, Beijing 100084 (China); Khenata, R. [Laboratoire de Physique Quantique et de Modlisation Mathmatique (LPQ3M), Dpartement de Technologie, Universit de Mascara, 29000 Mascara (Algeria); Maibam, J. [Department of Physics, Assam University, Silchar 788011 (India); Sandeep, E-mail: sndp.chettri@gmail.com [Department of Physics, Mizoram University, Aizawl 796004 (India); Thapa, R.K., E-mail: r.k.thapa@gmail.com [Department of Physics, Mizoram University, Aizawl 796004 (India)
2015-01-15
Highlights: • The compound EuFe{sub 4}Sb{sub 12} shows a semi-metallic behavior with pseudo gap. • The inherent dense band near E{sub F} facilitate the charge carriers. • The magnetic moment within LSDA and mBJ are underestimated. • The inclusion of onsite Coulomb repulsion (U) in LSDA has improved the result. • The results obtained from LSDA + U are consistent with the experimental data. - Abstract: We have studied the elastic, electronic and magnetic properties along with the thermoelectric properties of an undoped filled skutterudite EuFe{sub 4}Sb{sub 12} using full-potential linearized augmented plane wave (FP-LAPW) method. The LSDA, LSDA + U and a new exchange-correlation functional called modified Becke Johnson (mBJ) potential based on density functional theory (DFT) were used for studying material properties. The Eu-f and Fe-d are strongly correlated elements thus the inclusion of Coulomb repulsion (U) expected to give an exact ground state properties. The exchange-splitting of Eu-4f states were analyzed to explain the ferromagnetic behavior of EuFe{sub 4}Sb{sub 12} (half-metallic behavior). The numerical values of isotropic elastic parameters and related properties are estimated in the framework of the Voigt–Reuss–Hill approximation. The calculation of thermal transport properties at various temperature shows the high value of Seebeck coefficient and figure of merit (ZT) = 0.25 at room temperature in consistent to the experimental results.
Correlation effects in fcc-Fe(x)Ni(1-x) alloys investigated by means of the KKR-CPA.
Minár, J; Mankovsky, S; Šipr, O; Benea, D; Ebert, H
2014-07-09
The electronic structure and magnetic properties of the disordered alloy system fcc-FexNi1-x (fcc: face centered cubic) have been investigated by means of the KKR-CPA (Korringa-Kohn-Rostoker coherent potential approximation) band structure method. To investigate the impact of correlation effects, the calculations have been performed on the basis of the LSDA (local spin density approximation), the LSDA + U as well as the LSDA + DMFT (dynamical mean field theory). It turned out that the inclusion of correlation effects hardly changed the spin magnetic moments and the related hyperfine fields. The spin-orbit induced orbital magnetic moments and hyperfine fields, on the other hand, show a pronounced and element-specific enhancement. These findings are in full accordance with the results of a recent experimental study.
Frankenstein's glue: transition functions for approximate solutions
Yunes, Nicolás
2007-09-01
Approximations are commonly employed to find approximate solutions to the Einstein equations. These solutions, however, are usually only valid in some specific spacetime region. A global solution can be constructed by gluing approximate solutions together, but this procedure is difficult because discontinuities can arise, leading to large violations of the Einstein equations. In this paper, we provide an attempt to formalize this gluing scheme by studying transition functions that join approximate analytic solutions together. In particular, we propose certain sufficient conditions on these functions and prove that these conditions guarantee that the joined solution still satisfies the Einstein equations analytically to the same order as the approximate ones. An example is also provided for a binary system of non-spinning black holes, where the approximate solutions are taken to be given by a post-Newtonian expansion and a perturbed Schwarzschild solution. For this specific case, we show that if the transition functions satisfy the proposed conditions, then the joined solution does not contain any violations to the Einstein equations larger than those already inherent in the approximations. We further show that if these functions violate the proposed conditions, then the matter content of the spacetime is modified by the introduction of a matter shell, whose stress energy tensor depends on derivatives of these functions.
The tendon approximator device in traumatic injuries.
Forootan, Kamal S; Karimi, Hamid; Forootan, Nazilla-Sadat S
2015-01-01
Precise and tension-free approximation of two tendon endings is the key predictor of outcomes following tendon lacerations and repairs. We evaluate the efficacy of a new tendon approximator device in tendon laceration repairs. In a comparative study, we used our new tendon approximator device in 99 consecutive patients with laceration of 266 tendons who attend a university hospital and evaluated the operative time to repair the tendons, surgeons' satisfaction as well as patient's outcomes in a long-term follow-up. Data were compared with the data of control patients undergoing tendon repair by conventional method. Totally 266 tendons were repaired by approximator device and 199 tendons by conventional technique. 78.7% of patients in first group were male and 21.2% were female. In approximator group 38% of patients had secondary repair of cut tendons and 62% had primary repair. Patients were followed for a mean period of 3years (14-60 months). Time required for repair of each tendon was significantly reduced with the approximator device (2 min vs. 5.5 min, ptendon repair were identical in the two groups and were not significantly different. 1% of tendons in group A and 1.2% in group B had rupture that was not significantly different. The new nerve approximator device is cheap, feasible to use and reduces the time of tendon repair with sustained outcomes comparable to the conventional methods.
Entanglement in the Born-Oppenheimer Approximation
Izmaylov, Artur F
2016-01-01
The role of electron-nuclear entanglement on the validity of the Born-Oppenheimer (BO) approximation is investigated. While nonadiabatic couplings generally lead to entanglement and to a failure of the BO approximation, surprisingly the degree of electron-nuclear entanglement is found to be uncorrelated with the degree of validity of the BO approximation. This is because while the degree of entanglement of BO states is determined by their deviation from the corresponding states in the crude BO approximation, the accuracy of the BO approximation is dictated, instead, by the deviation of the BO states from the exact electron-nuclear states. In fact, in the context of a minimal avoided crossing model, extreme cases are identified where an adequate BO state is seen to be maximally entangled, and where the BO approximation fails but the associated BO state remains approximately unentangled. Further, the BO states are found to not preserve the entanglement properties of the exact electron-nuclear eigenstates, and t...
Multiconfiguration Pair-Density Functional Theory.
Li Manni, Giovanni; Carlson, Rebecca K; Luo, Sijie; Ma, Dongxia; Olsen, Jeppe; Truhlar, Donald G; Gagliardi, Laura
2014-09-09
We present a new theoretical framework, called Multiconfiguration Pair-Density Functional Theory (MC-PDFT), which combines multiconfigurational wave functions with a generalization of density functional theory (DFT). A multiconfigurational self-consistent-field (MCSCF) wave function with correct spin and space symmetry is used to compute the total electronic density, its gradient, the on-top pair density, and the kinetic and Coulomb contributions to the total electronic energy. We then use a functional of the total density, its gradient, and the on-top pair density to calculate the remaining part of the energy, which we call the on-top-density-functional energy in contrast to the exchange-correlation energy of Kohn-Sham DFT. Because the on-top pair density is an element of the two-particle density matrix, this goes beyond the Hohenberg-Kohn theorem that refers only to the one-particle density. To illustrate the theory, we obtain first approximations to the required new type of density functionals by translating conventional density functionals of the spin densities using a simple prescription, and we perform post-SCF density functional calculations using the total density, density gradient, and on-top pair density from the MCSCF calculations. Double counting of dynamic correlation or exchange does not occur because the MCSCF energy is not used. The theory is illustrated by applications to the bond energies and potential energy curves of H2, N2, F2, CaO, Cr2, and NiCl and the electronic excitation energies of Be, C, N, N(+), O, O(+), Sc(+), Mn, Co, Mo, Ru, N2, HCHO, C4H6, c-C5H6, and pyrazine. The method presented has a computational cost and scaling similar to MCSCF, but a quantitative accuracy, even with the present first approximations to the new types of density functionals, that is comparable to much more expensive multireference perturbation theory methods.
DIFFERENCE SCHEMES BASING ON COEFFICIENT APPROXIMATION
Institute of Scientific and Technical Information of China (English)
MOU Zong-ze; LONG Yong-xing; QU Wen-xiao
2005-01-01
In respect of variable coefficient differential equations, the equations of coefficient function approximation were more accurate than the coefficient to be frozen as a constant in every discrete subinterval. Usually, the difference schemes constructed based on Taylor expansion approximation of the solution do not suit the solution with sharp function.Introducing into local bases to be combined with coefficient function approximation, the difference can well depict more complex physical phenomena, for example, boundary layer as well as high oscillatory, with sharp behavior. The numerical test shows the method is more effective than the traditional one.
Approximate equivalence in von Neumann algebras
Institute of Scientific and Technical Information of China (English)
DING; Huiru; Don; Hadwin
2005-01-01
One formulation of D. Voiculescu's theorem on approximate unitary equivalence is that two unital representations π and ρ of a separable C*-algebra are approximately unitarily equivalent if and only if rank o π = rank o ρ. We study the analog when the ranges of π and ρ are contained in a von Neumann algebra R, the unitaries inducing the approximate equivalence must come from R, and "rank" is replaced with "R-rank" (defined as the Murray-von Neumann equivalence of the range projection).
Approximation of free-discontinuity problems
Braides, Andrea
1998-01-01
Functionals involving both volume and surface energies have a number of applications ranging from Computer Vision to Fracture Mechanics. In order to tackle numerical and dynamical problems linked to such functionals many approximations by functionals defined on smooth functions have been proposed (using high-order singular perturbations, finite-difference or non-local energies, etc.) The purpose of this book is to present a global approach to these approximations using the theory of gamma-convergence and of special functions of bounded variation. The book is directed to PhD students and researchers in calculus of variations, interested in approximation problems with possible applications.
Mathematical analysis, approximation theory and their applications
Gupta, Vijay
2016-01-01
Designed for graduate students, researchers, and engineers in mathematics, optimization, and economics, this self-contained volume presents theory, methods, and applications in mathematical analysis and approximation theory. Specific topics include: approximation of functions by linear positive operators with applications to computer aided geometric design, numerical analysis, optimization theory, and solutions of differential equations. Recent and significant developments in approximation theory, special functions and q-calculus along with their applications to mathematics, engineering, and social sciences are discussed and analyzed. Each chapter enriches the understanding of current research problems and theories in pure and applied research.
Regression with Sparse Approximations of Data
DEFF Research Database (Denmark)
Noorzad, Pardis; Sturm, Bob L.
2012-01-01
We propose sparse approximation weighted regression (SPARROW), a method for local estimation of the regression function that uses sparse approximation with a dictionary of measurements. SPARROW estimates the regression function at a point with a linear combination of a few regressands selected...... by a sparse approximation of the point in terms of the regressors. We show SPARROW can be considered a variant of \\(k\\)-nearest neighbors regression (\\(k\\)-NNR), and more generally, local polynomial kernel regression. Unlike \\(k\\)-NNR, however, SPARROW can adapt the number of regressors to use based...
Orthorhombic rational approximants for decagonal quasicrystals
Indian Academy of Sciences (India)
S Ranganathan; Anandh Subramaniam
2003-10-01
An important exercise in the study of rational approximants is to derive their metric, especially in relation to the corresponding quasicrystal or the underlying clusters. Kuo’s model has been the widely accepted model to calculate the metric of the decagonal approximants. Using an alternate model, the metric of the approximants and other complex structures with the icosahedral cluster are explained elsewhere. In this work a comparison is made between the two models bringing out their equivalence. Further, using the concept of average lattices, a modified model is proposed.
Approximation of the semi-infinite interval
Directory of Open Access Journals (Sweden)
A. McD. Mercer
1980-01-01
Full Text Available The approximation of a function f∈C[a,b] by Bernstein polynomials is well-known. It is based on the binomial distribution. O. Szasz has shown that there are analogous approximations on the interval [0,∞ based on the Poisson distribution. Recently R. Mohapatra has generalized Szasz' result to the case in which the approximating function is αe−ux∑k=N∞(uxkα+β−1Γ(kα+βf(kαuThe present note shows that these results are special cases of a Tauberian theorem for certain infinite series having positive coefficients.
Electronic and Magnetic Properties of the p-NPNN
Institute of Scientific and Technical Information of China (English)
LUO Shi-Jun; YAO Kai-Lun
2003-01-01
In this paper, we study the electronic band structure and the ferromagnetic properties of the organic radicalp-NPNN by employing density-functional theory with generalized gradient approximation (GGA) and local-spin densityapproximation (LSDA). The density of states, the total energy, and the spin magnetic moment are calculated. Thecalculations reveal that the δ-phase of p-NPNN has a stable ferromagnetic ground state. It is found that an unpairedelectron in this compound is localized in a single occupied molecular orbital (SOMO) constituted primarily of π* (NO)orbitals, and the main contribution of the spin magnetic moment comes from the π* (NO) orbitals. By comparison, wefind that the GGA is more suitable to describe free radical systems than LSDA.
Boussinesq approximation of the Cahn-Hilliard-Navier-Stokes equations
Vorobev, Anatoliy
2010-01-01
We study the interactions between the thermodynamic transition and hydrodynamic flows which would characterise a thermo- and hydro-dynamic evolution of a binary mixture in a dissolution/nucleation process. The primary attention is given to the slow dissolution dynamics. The Cahn-Hilliard approach is used to model the behaviour of evolving and diffusing interfaces. An important peculiarity of the full Cahn-Hilliard-Navier-Stokes equations is the use of the full continuity equation required even for a binary mixture of incompressible liquids, firstly, due to dependence of mixture density on concentration and, secondly, due to strong concentration gradients at liquids' interfaces. Using the multiple-scale method we separate the physical processes occurring on different time scales and, ultimately, provide a strict derivation of the Boussinesq approximation for the Cahn-Hilliard-Navier-Stokes equations. This approximation forms a universal theoretical model that can be further employed for a thermo/hydro-dynamic ...
Semiclassical approximation to neutron star superfluidity corrected for proximity effects.
Energy Technology Data Exchange (ETDEWEB)
Barranco, F.; Broglia, R. A.; Esbensen, H.; Vigezzi, E.; Physics; Univ. of Seville; Univ. of Milan and INFN; Univ. of Copenhagen
1998-08-01
The inner crust of a neutron star is a superfluid and inhomogeneous system, consisting of a lattice of nuclei immersed in a sea of neutrons. We perform a quantum calculation of the associated pairing gap and compare it to the results one obtains in the local density approximation (LDA). It is found that the LDA overestimates the spatial dependence of the gap, and leads to a specific heat of the system which is too large at low temperatures, as compared with the quantal result. This is caused by the neglect of proximity effects and the delocalized character of the single-particle wave functions close to the Fermi energy. It is possible to introduce an alternative, simple semiclassical approximation of the pairing gap which leads to a specific heat that is in good agreement with the quantum calculation.
Strong semiclassical approximation of Wigner functions for the Hartree dynamics
Athanassoulis, Agissilaos
2011-01-01
We consider the Wigner equation corresponding to a nonlinear Schrödinger evolution of the Hartree type in the semiclassical limit h → 0. Under appropriate assumptions on the initial data and the interaction potential, we show that the Wigner function is close in L 2 to its weak limit, the solution of the corresponding Vlasov equation. The strong approximation allows the construction of semiclassical operator-valued observables, approximating their quantum counterparts in Hilbert-Schmidt topology. The proof makes use of a pointwise-positivity manipulation, which seems necessary in working with the L 2 norm and the precise form of the nonlinearity. We employ the Husimi function as a pivot between the classical probability density and the Wigner function, which - as it is well known - is not pointwise positive in general.
Approximate Universal Relations among Tidal Parameters for Neutron Star Binaries
Yagi, Kent
2016-01-01
One of largest uncertainties in nuclear physics is the relation between the pressure and density of supranuclear matter: the equation of state. Some of this uncertainty may be removed through future gravitational wave observations of neutron star binaries by extracting the tidal deformabilities (or Love numbers) of neutron stars. Previous studies showed that only a certain combination of the individual deformabilities of each body (chirp tidal deformability) can be measured with second-generation gravitational wave interferometers, such as Adv. LIGO, due to correlations between the individual deformabilities. To overcome this, we search for approximately universal (or equation-of-state independent) relations between two combinations of the individual tidal deformabilities, such that once one of them has been measured, the other can be automatically obtained and the individual ones decoupled through these relations. We find an approximately universal relation between the symmetric and the anti-symmetric combin...
Universality principle and the development of classical density functional theory
Institute of Scientific and Technical Information of China (English)
周世琦; 张晓琪
2002-01-01
The universality principle of the free energy density functional and the ‘test particle' trick by Percus are combined to construct the approximate free energy density functional or its functional derivative. Information about the bulk fluid ralial distribution function is integrated into the density functional approximation directly for the first time in the present methodology. The physical foundation of the present methodology also applies to the quantum density functional theory.
Brorsen, Kurt R; Yang, Yang; Pak, Michael V; Hammes-Schiffer, Sharon
2017-05-04
The development of approximate exchange-correlation functionals is critical for modern density functional theory. A recent analysis of atomic systems suggested that some modern functionals are straying from the path toward the exact functional because electron densities are becoming less accurate while energies are becoming more accurate since the year 2000. To investigate this trend for more chemically relevant systems, the electron densities in the bonding regions and the atomization energies are analyzed for a series of diatomic molecules with 90 different functionals. For hybrid generalized gradient approximation functionals developed since the year 2000, the errors in densities and atomization energies are decoupled; the accuracy of the energies remains relatively consistent while the accuracy of the densities varies significantly. Such decoupling is not observed for generalized gradient and meta-generalized gradient approximation functionals. Analysis of electron densities in bonding regions is found to be important for the evaluation of functionals for chemical systems.
A multiconfigurational hybrid density-functional theory
DEFF Research Database (Denmark)
Sharkas, Kamal; Savin, Andreas; Jensen, Hans Jørgen Aagaard
2012-01-01
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the electron-electron interaction. This gives a straightforward extension ...
A multiconfigurational hybrid density-functional theory
DEFF Research Database (Denmark)
Sharkas, Kamal; Savin, Andreas; Jensen, Hans Jørgen Aagaard
2012-01-01
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the electron-electron interaction. This gives a straightforward extension ...
A multilevel approximate projections for incompressible flow calculations
Energy Technology Data Exchange (ETDEWEB)
Howell, L.H. [Lawrence Livermore National Lab., CA (United States)
1994-12-31
An adaptive-mesh projection algorithm for unsteady, variable-density, incompressible flow at high Reynolds number has been developed in the Applied Mathematics Group at LLNL. A grid-based refinement scheme combines the theoretical efficiencies of adaptive methods with the computational advantages of uniform grids, while a second-order Godunov method provides a robust and accurate treatment of advection in the presence of discontinuities without excessive dissipation. This paper focuses on the work of the present author concerning the approximate projection itself, which involves the numerical inversion of the operator {del} {center_dot} (1/{rho}){del} on various subsets of the adaptive grid hierarchy.
On a Unification of Bias Reduction and Numerical Approximation.
In this paper it is shown that the problem of numerical approximation and bias reduction are basically the same problem and that many of the classical numerical methods are equivalent to the so-called jackknife method. In particular it is shown that Simpson’s rule, Romberg integration, Newton-Cotes methods, Lagrange interpolation, the epsilon-algorithm, G-transforms, and others are simply special cases of the generalized jackknife. These observations are then used to obtain a new consistent estimator for the spectral density function . (Author)
MAPPING CLOSURE APPROXIMATION FOR REACTIVE SCALARS IN RANDOM FLOWS
Institute of Scientific and Technical Information of China (English)
ZHANG Zifan; HE Guowei
2004-01-01
The Mapping Closure Approximation (MCA) approach is developed to describe the statistics of both conserved and reactive scalars in random flows. The statistics include Probability Density Function (PDF), Conditional Dissipation Rate (CDR) and Conditional Laplacian (CL). The statistical quantities are calculated using the MCA and compared with the results of the Direct Numerical Simulation (DNS). The results obtained from the MCA are in agreement with those from the DNS. It is shown that the MCA approach can predict the statistics of reactive scalars in random flows.
Relativistic quasiparticle random phase approximation in deformed nuclei
Energy Technology Data Exchange (ETDEWEB)
Pena Arteaga, D.
2007-06-25
Covariant density functional theory is used to study the influence of electromagnetic radiation on deformed superfluid nuclei. The relativistic Hartree-Bogolyubov equations and the resulting diagonalization problem of the quasiparticle random phase approximation are solved for axially symmetric systems in a fully self-consistent way by a newly developed parallel code. Three different kinds of high precision energy functionals are investigated and special care is taken for the decoupling of the Goldstone modes. This allows the microscopic investigation of Pygmy and scissor resonances in electric and magnetic dipole fields. Excellent agreement with recent experiments is found and new types of modes are predicted for deformed systems with large neutron excess. (orig.)
AN APPROXIMATION TO LATERAL EARTH PRESSURES FOR K0 CONDITION
Directory of Open Access Journals (Sweden)
M. Arslan TEKİNSOY
1999-01-01
Full Text Available In this study, the determination of lateral earth pressures of soils or Ko parameter is considered. For this effect, the deformation and the variations in the shear stresses of the soils placed in an oedometer set up were investigated. Based on this data, a general method which can be used in the calculation of lateral pressures of soils has been proposed. The study was carried out on a cohesive soil having two different group symbol and sandy soils with different relative densities. The lateral pressure values measured by thin wall oedometer technique are in very good agreement with those obtained by calculation. In conclusion, lateral earth pressures or the Ko values are depend upon the distribution of the samples, their relative density and consistancy, the magnitude of the pre-consolidation pressure. The proposed method is a simple and economic technique as regards to the approximation and experimentation.
An overview on Approximate Bayesian computation*
Directory of Open Access Journals (Sweden)
Baragatti Meïli
2014-01-01
Full Text Available Approximate Bayesian computation techniques, also called likelihood-free methods, are one of the most satisfactory approach to intractable likelihood problems. This overview presents recent results since its introduction about ten years ago in population genetics.
Trigonometric Approximations for Some Bessel Functions
Muhammad Taher Abuelma'atti
1999-01-01
Formulas are obtained for approximating the tabulated Bessel functions Jn(x), n = 0–9 in terms of trigonometric functions. These formulas can be easily integrated and differentiated and are convenient for personal computers and pocket calculators.
Low Rank Approximation Algorithms, Implementation, Applications
Markovsky, Ivan
2012-01-01
Matrix low-rank approximation is intimately related to data modelling; a problem that arises frequently in many different fields. Low Rank Approximation: Algorithms, Implementation, Applications is a comprehensive exposition of the theory, algorithms, and applications of structured low-rank approximation. Local optimization methods and effective suboptimal convex relaxations for Toeplitz, Hankel, and Sylvester structured problems are presented. A major part of the text is devoted to application of the theory. Applications described include: system and control theory: approximate realization, model reduction, output error, and errors-in-variables identification; signal processing: harmonic retrieval, sum-of-damped exponentials, finite impulse response modeling, and array processing; machine learning: multidimensional scaling and recommender system; computer vision: algebraic curve fitting and fundamental matrix estimation; bioinformatics for microarray data analysis; chemometrics for multivariate calibration; ...
Asynchronous stochastic approximation with differential inclusions
Directory of Open Access Journals (Sweden)
David S. Leslie
2012-01-01
Full Text Available The asymptotic pseudo-trajectory approach to stochastic approximation of Benaïm, Hofbauer and Sorin is extended for asynchronous stochastic approximations with a set-valued mean field. The asynchronicity of the process is incorporated into the mean field to produce convergence results which remain similar to those of an equivalent synchronous process. In addition, this allows many of the restrictive assumptions previously associated with asynchronous stochastic approximation to be removed. The framework is extended for a coupled asynchronous stochastic approximation process with set-valued mean fields. Two-timescales arguments are used here in a similar manner to the original work in this area by Borkar. The applicability of this approach is demonstrated through learning in a Markov decision process.
An approximate Expression for Viscosity of Nanosuspensions
Domostroeva, N G
2009-01-01
We consider liquid suspensions with dispersed nanoparticles. Using two-points Pade approximants and combining results of both hydrodynamic and molecular dynamics methods, we obtain the effective viscosity for any diameters of nanoparticles
On Approximating Four Covering and Packing Problems
Ashley, Mary; Berman, Piotr; Chaovalitwongse, Wanpracha; DasGupta, Bhaskar; Kao, Ming-Yang; 10.1016/j.jcss.2009.01.002
2011-01-01
In this paper, we consider approximability issues of the following four problems: triangle packing, full sibling reconstruction, maximum profit coverage and 2-coverage. All of them are generalized or specialized versions of set-cover and have applications in biology ranging from full-sibling reconstructions in wild populations to biomolecular clusterings; however, as this paper shows, their approximability properties differ considerably. Our inapproximability constant for the triangle packing problem improves upon the previous results; this is done by directly transforming the inapproximability gap of Haastad for the problem of maximizing the number of satisfied equations for a set of equations over GF(2) and is interesting in its own right. Our approximability results on the full siblings reconstruction problems answers questions originally posed by Berger-Wolf et al. and our results on the maximum profit coverage problem provides almost matching upper and lower bounds on the approximation ratio, answering a...
Staying thermal with Hartree ensemble approximations
Energy Technology Data Exchange (ETDEWEB)
Salle, Mischa E-mail: msalle@science.uva.nl; Smit, Jan E-mail: jsmit@science.uva.nl; Vink, Jeroen C. E-mail: jcvink@science.uva.nl
2002-03-25
We study thermal behavior of a recently introduced Hartree ensemble approximation, which allows for non-perturbative inhomogeneous field configurations as well as for approximate thermalization, in the phi (cursive,open) Greek{sup 4} model in 1+1 dimensions. Using ensembles with a free field thermal distribution as out-of-equilibrium initial conditions we determine thermalization time scales. The time scale for which the system stays in approximate quantum thermal equilibrium is an indication of the time scales for which the approximation method stays reasonable. This time scale turns out to be two orders of magnitude larger than the time scale for thermalization, in the range of couplings and temperatures studied. We also discuss simplifications of our method which are numerically more efficient and make a comparison with classical dynamics.
Approximations of solutions to retarded integrodifferential equations
Directory of Open Access Journals (Sweden)
Dhirendra Bahuguna
2004-11-01
Full Text Available In this paper we consider a retarded integrodifferential equation and prove existence, uniqueness and convergence of approximate solutions. We also give some examples to illustrate the applications of the abstract results.
Approximation methods in gravitational-radiation theory
Will, C. M.
1986-02-01
The observation of gravitational-radiation damping in the binary pulsar PSR 1913+16 and the ongoing experimental search for gravitational waves of extraterrestrial origin have made the theory of gravitational radiation an active branch of classical general relativity. In calculations of gravitational radiation, approximation methods play a crucial role. The author summarizes recent developments in two areas in which approximations are important: (1) the quadrupole approximation, which determines the energy flux and the radiation reaction forces in weak-field, slow-motion, source-within-the-near-zone systems such as the binary pulsar; and (2) the normal modes of oscillation of black holes, where the Wentzel-Kramers-Brillouin approximation gives accurate estimates of the complex frequencies of the modes.
APPROXIMATE DEVELOPMENTS FOR SURFACES OF REVOLUTION
Directory of Open Access Journals (Sweden)
Mădălina Roxana Buneci
2016-12-01
Full Text Available The purpose of this paper is provide a set of Maple procedures to construct approximate developments of a general surface of revolution generalizing the well-known gore method for sphere
Methods of Fourier analysis and approximation theory
Tikhonov, Sergey
2016-01-01
Different facets of interplay between harmonic analysis and approximation theory are covered in this volume. The topics included are Fourier analysis, function spaces, optimization theory, partial differential equations, and their links to modern developments in the approximation theory. The articles of this collection were originated from two events. The first event took place during the 9th ISAAC Congress in Krakow, Poland, 5th-9th August 2013, at the section “Approximation Theory and Fourier Analysis”. The second event was the conference on Fourier Analysis and Approximation Theory in the Centre de Recerca Matemàtica (CRM), Barcelona, during 4th-8th November 2013, organized by the editors of this volume. All articles selected to be part of this collection were carefully reviewed.
Seismic wave extrapolation using lowrank symbol approximation
Fomel, Sergey
2012-04-30
We consider the problem of constructing a wave extrapolation operator in a variable and possibly anisotropic medium. Our construction involves Fourier transforms in space combined with the help of a lowrank approximation of the space-wavenumber wave-propagator matrix. A lowrank approximation implies selecting a small set of representative spatial locations and a small set of representative wavenumbers. We present a mathematical derivation of this method, a description of the lowrank approximation algorithm and numerical examples that confirm the validity of the proposed approach. Wave extrapolation using lowrank approximation can be applied to seismic imaging by reverse-time migration in 3D heterogeneous isotropic or anisotropic media. © 2012 European Association of Geoscientists & Engineers.
APPROXIMATE REPRESENTATION OF THE p_NORM DISTRIBUTION
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
In surveying data processing,we generally suppose that the observatio nal errors distribute normally.In this case the method of least squares can giv e the minimum variance unbiased estimation of the parameters.The method of leas t squares does not have the character of robustness,so the use of it will becom e unsuitable when a few measurements inheriting gross error mix with others.W e can use the robust estimating methods that can avoid the influence of gross er rors.With this kind of method there is no need to know the exact distr ibution of the o bservations.But it will cause other difficulties such as the hypothesis tes ting for estimated parameters when the sample size is not so big.For non_normal ly distributed measurements we can suppose they obey the p_norm distribution law.The p_norm distribution is a distributional class,which includes the mo st frequently used distributions such as the Laplace,Normal and Rectangular ones .This distribution is symmetric and has a kurtosis between 3 and -6/5 when p is larger than 1.Using p_norm distribution to describe the statistica l char acter of the errors,the only assumption is that the error distribution is a symm etric and unimodal curve. This method possesses the property of a kind of self_ad apting.But the density function of the p_norm distribution is so complex tha t it makes the theoretical analysis more difficult.And the troublesome calculati on also makes this method not suitable for practice.The research of this paper i ndicates that the p_norm distribution can be represented by the linear combi nation of Laplace distribution and normal distribution or by the linear combinat ion of normal distribution and rectangular distribution approximately.Which kind of representation will be taken is according to whether the parameter p is larger than 1 and less than 2 or p is larger than 2.The approximate d i stribution have the same first four order moments with the exact one.It mean s that approximate distribution
Approximate Flavor Symmetry in Supersymmetric Model
Tao, Zhijian
1998-01-01
We investigate the maximal approximate flavor symmetry in the framework of generic minimal supersymmetric standard model. We consider the low energy effective theory of the flavor physics with all the possible operators included. Spontaneous flavor symmetry breaking leads to the approximate flavor symmetry in Yukawa sector and the supersymmetry breaking sector. Fermion mass and mixing hierachies are the results of the hierachy of the flavor symmetry breaking. It is found that in this theory i...
Pointwise approximation by elementary complete contractions
Magajna, Bojan
2009-01-01
A complete contraction on a C*-algebra A, which preserves all closed two sided ideals J, can be approximated pointwise by elementary complete contractions if and only if the induced map on the tensor product of B with A/J is contractive for every C*-algebra B, ideal J in A and C*-tensor norm on the tensor product. A lifting obstruction for such an approximation is also obtained.
Polynomial approximation of functions in Sobolev spaces
Dupont, T.; Scott, R.
1980-01-01
Constructive proofs and several generalizations of approximation results of J. H. Bramble and S. R. Hilbert are presented. Using an averaged Taylor series, we represent a function as a polynomial plus a remainder. The remainder can be manipulated in many ways to give different types of bounds. Approximation of functions in fractional order Sobolev spaces is treated as well as the usual integer order spaces and several nonstandard Sobolev-like spaces.
Parallel local approximation MCMC for expensive models
Conrad, Patrick; Davis, Andrew; Marzouk, Youssef; Pillai, Natesh; Smith, Aaron
2016-01-01
Performing Bayesian inference via Markov chain Monte Carlo (MCMC) can be exceedingly expensive when posterior evaluations invoke the evaluation of a computationally expensive model, such as a system of partial differential equations. In recent work [Conrad et al. JASA 2015, arXiv:1402.1694] we described a framework for constructing and refining local approximations of such models during an MCMC simulation. These posterior--adapted approximations harness regularity of the model to reduce the c...
Intuitionistic Fuzzy Automaton for Approximate String Matching
Directory of Open Access Journals (Sweden)
K.M. Ravi
2014-03-01
Full Text Available This paper introduces an intuitionistic fuzzy automaton model for computing the similarity between pairs of strings. The model details the possible edit operations needed to transform any input (observed string into a target (pattern string by providing a membership and non-membership value between them. In the end, an algorithm is given for approximate string matching and the proposed model computes the similarity and dissimilarity between the pair of strings leading to better approximation.
Approximations for the Erlang Loss Function
DEFF Research Database (Denmark)
Mejlbro, Leif
1998-01-01
Theoretically, at least three formulae are needed for arbitrarily good approximates of the Erlang Loss Function. In the paper, for convenience five formulae are presented guaranteeing a relative error <1E-2, and methods are indicated for improving this bound.......Theoretically, at least three formulae are needed for arbitrarily good approximates of the Erlang Loss Function. In the paper, for convenience five formulae are presented guaranteeing a relative error
Lattice quantum chromodynamics with approximately chiral fermions
Energy Technology Data Exchange (ETDEWEB)
Hierl, Dieter
2008-05-15
In this work we present Lattice QCD results obtained by approximately chiral fermions. We use the CI fermions in the quenched approximation to investigate the excited baryon spectrum and to search for the {theta}{sup +} pentaquark on the lattice. Furthermore we developed an algorithm for dynamical simulations using the FP action. Using FP fermions we calculate some LECs of chiral perturbation theory applying the epsilon expansion. (orig.)
Nonlinear approximation in alpha-modulation spaces
DEFF Research Database (Denmark)
Borup, Lasse; Nielsen, Morten
2006-01-01
The α-modulation spaces are a family of spaces that contain the Besov and modulation spaces as special cases. In this paper we prove that brushlet bases can be constructed to form unconditional and even greedy bases for the α-modulation spaces. We study m -term nonlinear approximation with brushlet...... bases, and give complete characterizations of the associated approximation spaces in terms of α-modulation spaces....
On surface approximation using developable surfaces
DEFF Research Database (Denmark)
Chen, H. Y.; Lee, I. K.; Leopoldseder, s.
1999-01-01
We introduce a method for approximating a given surface by a developable surface. It will be either a G(1) surface consisting of pieces of cones or cylinders of revolution or a G(r) NURBS developable surface. Our algorithm will also deal properly with the problems of reverse engineering and produce...... robust approximation of given scattered data. The presented technique can be applied in computer aided manufacturing, e.g. in shipbuilding. (C) 1999 Academic Press....
On surface approximation using developable surfaces
DEFF Research Database (Denmark)
Chen, H. Y.; Lee, I. K.; Leopoldseder, S.
1998-01-01
We introduce a method for approximating a given surface by a developable surface. It will be either a G_1 surface consisting of pieces of cones or cylinders of revolution or a G_r NURBS developable surface. Our algorithm will also deal properly with the problems of reverse engineering and produce...... robust approximation of given scattered data. The presented technique can be applied in computer aided manufacturing, e.g. in shipbuilding....
... Information › Bone Density Exam/Testing › Low Bone Density Low Bone Density Low bone density is when your ... compared to people with normal bone density. Detecting Low Bone Density A bone density test will determine ...
Differential geometry of proteins. Helical approximations.
Louie, A H; Somorjai, R L
1983-07-25
We regard a protein molecule as a geometric object, and in a first approximation represent it as a regular parametrized space curve passing through its alpha-carbon atoms (the backbone). In an earlier paper we argued that the regular patterns of secondary structures of proteins (morphons) correspond to geodesics on minimal surfaces. In this paper we discuss methods of recognizing these morphons on space curves that represent the protein backbone conformation. The mathematical tool we employ is the differential geometry of curves and surfaces. We introduce a natural approximation of backbone space curves in terms of helical approximating elements and present a computer algorithm to implement the approximation. Simple recognition criteria are given for the various morphons of proteins. These are incorporated into our helical approximation algorithm, together with more non-local criteria for the recognition of beta-sheet topologies. The method and the algorithm are illustrated with several examples of representative proteins. Generalizations of the helical approximation method are considered and their possible implications for protein energetics are sketched.
Velders, G.J.M.; Feil, D.
1989-01-01
Quantum-chemical density-functional theory (DFT) calculations, using the local-density approximation (LDA), have been performed for hydrogen-bounded silicon clusters to determine the electron density distribution of the Si-Si bond. The density distribution in the bonding region is compared with calc
DEFF Research Database (Denmark)
Sadegh, Payman
1997-01-01
This paper deals with a projection algorithm for stochastic approximation using simultaneous perturbation gradient approximation for optimization under inequality constraints where no direct gradient of the loss function is available and the inequality constraints are given as explicit functions...
Ito, K.
1984-01-01
The stability and convergence properties of the Legendre-tau approximation for hereditary differential systems are analyzed. A charactristic equation is derived for the eigenvalues of the resulting approximate system. As a result of this derivation the uniform exponential stability of the solution semigroup is preserved under approximation. It is the key to obtaining the convergence of approximate solutions of the algebraic Riccati equation in trace norm.
Ito, K.
1985-01-01
The stability and convergence properties of the Legendre-tau approximation for hereditary differential systems are analyzed. A characteristic equation is derived for the eigenvalues of the resulting approximate system. As a result of this derivation the uniform exponential stability of the solution semigroup is preserved under approximation. It is the key to obtaining the convergence of approximate solutions of the algebraic Riccati equation in trace norm.
Ducati, M B G
2001-01-01
The dynamics of high partonic density QCD is presented considering, in the double logarithm approximation, the parton recombination mechanism built in the AGL formalism, developed including unitarity corrections for the nucleon as well for nucleus. It is shown that these corrections are under theoretical control. The resulting non linear evolution equation is solved in the asymptotic regime, and a comprehensive phenomenology concerning Deep Inelastic Scattering like $F_2$, $F_L$, $F_2^c$. $\\partial F_2/ \\partial \\ln Q^2$, $\\partial F^A_2/ \\partial \\ln Q^2$, etc, is presented. The connection of our formalism with the DGLAP and BFKL dynamics, and with other perturbative (K) and non-perturbative (MV-JKLW) approaches is analised in detail. The phenomena of saturation due to shadowing corrections and the relevance of this effect in ion physics and heavy quark production is emphasized. The implications to e-RHIC, HERA-A, and LHC physics and some open questions are mentioned.
Tree-fold loop approximation of AMD
Energy Technology Data Exchange (ETDEWEB)
Ono, Akira [Tohoku Univ., Sendai (Japan). Faculty of Science
1997-05-01
AMD (antisymmetrized molecular dynamics) is a frame work for describing a wave function of nucleon multi-body system by Slater determinant of Gaussian wave flux, and a theory for integrally describing a wide range of nuclear reactions such as intermittent energy heavy ion reaction, nucleon incident reaction and so forth. The aim of this study is induction on approximation equation of expected value, {nu}, in correlation capable of calculation with time proportional A (exp 3) (or lower), and to make AMD applicable to the heavier system such as Au+Au. As it must be avoided to break characteristics of AMD, it needs not to be anxious only by approximating the {nu}-value. However, in order to give this approximation any meaning, error of this approximation will have to be sufficiently small in comparison with bond energy of atomic nucleus and smaller than 1 MeV/nucleon. As the absolute expected value in correlation may be larger than 50 MeV/nucleon, the approximation is required to have a high accuracy within 2 percent. (G.K.)
Trajectory averaging for stochastic approximation MCMC algorithms
Liang, Faming
2010-10-01
The subject of stochastic approximation was founded by Robbins and Monro [Ann. Math. Statist. 22 (1951) 400-407]. After five decades of continual development, it has developed into an important area in systems control and optimization, and it has also served as a prototype for the development of adaptive algorithms for on-line estimation and control of stochastic systems. Recently, it has been used in statistics with Markov chain Monte Carlo for solving maximum likelihood estimation problems and for general simulation and optimizations. In this paper, we first show that the trajectory averaging estimator is asymptotically efficient for the stochastic approximation MCMC (SAMCMC) algorithm under mild conditions, and then apply this result to the stochastic approximation Monte Carlo algorithm [Liang, Liu and Carroll J. Amer. Statist. Assoc. 102 (2007) 305-320]. The application of the trajectory averaging estimator to other stochastic approximationMCMC algorithms, for example, a stochastic approximation MLE algorithm for missing data problems, is also considered in the paper. © Institute of Mathematical Statistics, 2010.
Approximation of Bivariate Functions via Smooth Extensions
Zhang, Zhihua
2014-01-01
For a smooth bivariate function defined on a general domain with arbitrary shape, it is difficult to do Fourier approximation or wavelet approximation. In order to solve these problems, in this paper, we give an extension of the bivariate function on a general domain with arbitrary shape to a smooth, periodic function in the whole space or to a smooth, compactly supported function in the whole space. These smooth extensions have simple and clear representations which are determined by this bivariate function and some polynomials. After that, we expand the smooth, periodic function into a Fourier series or a periodic wavelet series or we expand the smooth, compactly supported function into a wavelet series. Since our extensions are smooth, the obtained Fourier coefficients or wavelet coefficients decay very fast. Since our extension tools are polynomials, the moment theorem shows that a lot of wavelet coefficients vanish. From this, with the help of well-known approximation theorems, using our extension methods, the Fourier approximation and the wavelet approximation of the bivariate function on the general domain with small error are obtained. PMID:24683316
Piel, Alexander; Arp, Oliver; Menzel, Kristoffer; Klindworth, Markus
2007-11-01
We report on experimental observations of dust density waves in a complex (dusty) plasma under microgravity. The plasma is produced in a radio-frequency parallel-plate discharge (argon, p=15Pa, U=65Vpp). Different sizes of dust particles were used (3.4 μm and 6.4μm diameter). The low-frequency (f 11Hz) dust density waves are naturally unstable modes, which are driven by the ion flow in the plasma. Surprisingly, the wave propagation direction is aligned with the ion flow direction in the bulk plasma but becomes oblique at the boundary of the dust cloud with an inclination of 60^o with respect to the plasma boundary. The experimental results are compared with a kinetic model in the electrostatic approximation [1] and a fluid model [2]. Moreover, the role of dust surface waves is discussed. [1] M. Rosenberg, J. Vac. Sci. Technol. A 14, 631 (1996) [2] A. Piel et al, Phys. Rev. Lett. 97, 205009 (2006)
Approximation Limits of Linear Programs (Beyond Hierarchies)
Braun, Gábor; Pokutta, Sebastian; Steurer, David
2012-01-01
We develop a framework for approximation limits of polynomial-size linear programs from lower bounds on the nonnegative ranks of suitably defined matrices. This framework yields unconditional impossibility results that are applicable to any linear program as opposed to only programs generated by hierarchies. Using our framework, we prove that O(n^{1/2-eps})-approximations for CLIQUE require linear programs of size 2^{n^\\Omega(eps)}. (This lower bound applies to linear programs using a certain encoding of CLIQUE as a linear optimization problem.) Moreover, we establish a similar result for approximations of semidefinite programs by linear programs. Our main ingredient is a quantitative improvement of Razborov's rectangle corruption lemma for the high error regime, which gives strong lower bounds on the nonnegative rank of certain perturbations of the unique disjointness matrix.
Discontinuous Galerkin Methods with Trefftz Approximation
Kretzschmar, Fritz; Tsukerman, Igor; Weiland, Thomas
2013-01-01
We present a novel Discontinuous Galerkin Finite Element Method for wave propagation problems. The method employs space-time Trefftz-type basis functions that satisfy the underlying partial differential equations and the respective interface boundary conditions exactly in an element-wise fashion. The basis functions can be of arbitrary high order, and we demonstrate spectral convergence in the $\\Lebesgue_2$-norm. In this context, spectral convergence is obtained with respect to the approximation error in the entire space-time domain of interest, i.e. in space and time simultaneously. Formulating the approximation in terms of a space-time Trefftz basis makes high order time integration an inherent property of the method and clearly sets it apart from methods, that employ a high order approximation in space only.
Approximating light rays in the Schwarzschild field
Semerak, Oldrich
2014-01-01
A short formula is suggested which approximates photon trajectories in the Schwarzschild field better than other simple prescriptions from the literature. We compare it with various "low-order competitors", namely with those following from exact formulas for small $M$, with one of the results based on pseudo-Newtonian potentials, with a suitably adjusted hyperbola, and with the effective and often employed approximation by Beloborodov. Our main concern is the shape of the photon trajectories at finite radii, yet asymptotic behaviour is also discussed, important for lensing. An example is attached indicating that the newly suggested approximation is usable--and very accurate--for practical solving of the ray-deflection exercise.
On the approximate zero of Newton method
Institute of Scientific and Technical Information of China (English)
黄正达
2003-01-01
A judgment criterion to guarantee a point to be a Chen' s approximate zero of Newton method for solving nonlinear equation is sought by dominating sequence techniques. The criterion is based on the fact that the dominating function may have only one simple positive zero, assuming that the operator is weak Lipschitz continuous, which is much more relaxed and can be checked much more easily than Lipschitz continuous in practice. It is demonstrated that a Chen' s approximate zero may not be a Smale' s approximate zero. The error estimate obtained indicated the convergent order when we use |f(x) | < ε to stop computation in software.The result can also be applied for solving partial derivative and integration equations.
On the approximate zero of Newton method
Institute of Scientific and Technical Information of China (English)
黄正达
2003-01-01
A judgment criterion to guarantee a point to be a Chen's approximate zero of Newton method for solving nonlinear equation is sought by dominating sequence techniques. The criterion is based on the fact that the dominating function may have only one simple positive zero, assuming that the operator is weak Lipschitz continuous, which is much more relaxed and can be checked much more easily than Lipschitz continuous in practice. It is demonstrated that a Chen's approximate zero may not be a Smale's approximate zero. The error estimate obtained indicated the convergent order when we use |f(x)|<ε to stop computation in software. The result can also be applied for solving partial derivative and integration equations.
Optical pulse propagation with minimal approximations
Kinsler, Paul
2010-01-01
Propagation equations for optical pulses are needed to assist in describing applications in ever more extreme situations—including those in metamaterials with linear and nonlinear magnetic responses. Here I show how to derive a single first-order propagation equation using a minimum of approximations and a straightforward “factorization” mathematical scheme. The approach generates exact coupled bidirectional equations, after which it is clear that the description can be reduced to a single unidirectional first-order wave equation by means of a simple “slow evolution” approximation, where the optical pulse changes little over the distance of one wavelength. It also allows a direct term-to-term comparison of an exact bidirectional theory with the approximate unidirectional theory.
Rough interfaces beyond the Gaussian approximation
Caselle, M; Gliozzi, F; Hasenbusch, M; Pinn, K; Vinti, S; Caselle, M; Gliozzi, F; Fiore, R; Hasenbusch, M; Pinn, K; Vinti, S
1994-01-01
We compare predictions of the Capillary Wave Model beyond its Gaussian approximation with Monte Carlo results for the energy gap and the surface energy of the 3D Ising model in the scaling region. Our study reveals that the finite size effects of these quantities are well described by the Capillary Wave Model, expanded to two--loop order ( one order beyond the Gaussian approximation). We compare predictions of the Capillary Wave Model with Monte Carlo results for the energy gap and the interface energy of the 3D Ising model in the scaling region. Our study reveals that the finite size effects of these quantities are well described by the Capillary Wave Model, expanded to two-loop order (one order beyond the Gaussian approximation).
Implementing regularization implicitly via approximate eigenvector computation
Mahoney, Michael W
2010-01-01
Regularization is a powerful technique for extracting useful information from noisy data. Typically, it is implemented by adding some sort of norm constraint to an objective function and then exactly optimizing the modified objective function. This procedure typically leads to optimization problems that are computationally more expensive than the original problem, a fact that is clearly problematic if one is interested in large-scale applications. On the other hand, a large body of empirical work has demonstrated that heuristics, and in some cases approximation algorithms, developed to speed up computations sometimes have the side-effect of performing regularization implicitly. Thus, we consider the question: What is the regularized optimization objective that an approximation algorithm is exactly optimizing? We address this question in the context of computing approximations to the smallest nontrivial eigenvector of a graph Laplacian; and we consider three random-walk-based procedures: one based on the heat ...
On approximation of Markov binomial distributions
Xia, Aihua; 10.3150/09-BEJ194
2010-01-01
For a Markov chain $\\mathbf{X}=\\{X_i,i=1,2,...,n\\}$ with the state space $\\{0,1\\}$, the random variable $S:=\\sum_{i=1}^nX_i$ is said to follow a Markov binomial distribution. The exact distribution of $S$, denoted $\\mathcal{L}S$, is very computationally intensive for large $n$ (see Gabriel [Biometrika 46 (1959) 454--460] and Bhat and Lal [Adv. in Appl. Probab. 20 (1988) 677--680]) and this paper concerns suitable approximate distributions for $\\mathcal{L}S$ when $\\mathbf{X}$ is stationary. We conclude that the negative binomial and binomial distributions are appropriate approximations for $\\mathcal{L}S$ when $\\operatorname {Var}S$ is greater than and less than $\\mathbb{E}S$, respectively. Also, due to the unique structure of the distribution, we are able to derive explicit error estimates for these approximations.
Fast wavelet based sparse approximate inverse preconditioner
Energy Technology Data Exchange (ETDEWEB)
Wan, W.L. [Univ. of California, Los Angeles, CA (United States)
1996-12-31
Incomplete LU factorization is a robust preconditioner for both general and PDE problems but unfortunately not easy to parallelize. Recent study of Huckle and Grote and Chow and Saad showed that sparse approximate inverse could be a potential alternative while readily parallelizable. However, for special class of matrix A that comes from elliptic PDE problems, their preconditioners are not optimal in the sense that independent of mesh size. A reason may be that no good sparse approximate inverse exists for the dense inverse matrix. Our observation is that for this kind of matrices, its inverse entries typically have piecewise smooth changes. We can take advantage of this fact and use wavelet compression techniques to construct a better sparse approximate inverse preconditioner. We shall show numerically that our approach is effective for this kind of matrices.
Numerical approximation of partial differential equations
Bartels, Sören
2016-01-01
Finite element methods for approximating partial differential equations have reached a high degree of maturity, and are an indispensible tool in science and technology. This textbook aims at providing a thorough introduction to the construction, analysis, and implementation of finite element methods for model problems arising in continuum mechanics. The first part of the book discusses elementary properties of linear partial differential equations along with their basic numerical approximation, the functional-analytical framework for rigorously establishing existence of solutions, and the construction and analysis of basic finite element methods. The second part is devoted to the optimal adaptive approximation of singularities and the fast iterative solution of linear systems of equations arising from finite element discretizations. In the third part, the mathematical framework for analyzing and discretizing saddle-point problems is formulated, corresponding finte element methods are analyzed, and particular ...
On Born approximation in black hole scattering
Energy Technology Data Exchange (ETDEWEB)
Batic, D. [University of West Indies, Department of Mathematics, Kingston (Jamaica); Kelkar, N.G.; Nowakowski, M. [Universidad de los Andes, Departamento de Fisica, Bogota (Colombia)
2011-12-15
A massless field propagating on spherically symmetric black hole metrics such as the Schwarzschild, Reissner-Nordstroem and Reissner-Nordstroem-de Sitter backgrounds is considered. In particular, explicit formulae in terms of transcendental functions for the scattering of massless scalar particles off black holes are derived within a Born approximation. It is shown that the conditions on the existence of the Born integral forbid a straightforward extraction of the quasi normal modes using the Born approximation for the scattering amplitude. Such a method has been used in literature. We suggest a novel, well defined method, to extract the large imaginary part of quasinormal modes via the Coulomb-like phase shift. Furthermore, we compare the numerically evaluated exact scattering amplitude with the Born one to find that the approximation is not very useful for the scattering of massless scalar, electromagnetic as well as gravitational waves from black holes. (orig.)
Time Stamps for Fixed-Point Approximation
DEFF Research Database (Denmark)
Damian, Daniela
2001-01-01
Time stamps were introduced in Shivers's PhD thesis for approximating the result of a control-flow analysis. We show them to be suitable for computing program analyses where the space of results (e.g., control-flow graphs) is large. We formalize time-stamping as a top-down, fixed-point approximat......Time stamps were introduced in Shivers's PhD thesis for approximating the result of a control-flow analysis. We show them to be suitable for computing program analyses where the space of results (e.g., control-flow graphs) is large. We formalize time-stamping as a top-down, fixed......-point approximation algorithm which maintains a single copy of intermediate results. We then prove the correctness of this algorithm....
Exponential Approximations Using Fourier Series Partial Sums
Banerjee, Nana S.; Geer, James F.
1997-01-01
The problem of accurately reconstructing a piece-wise smooth, 2(pi)-periodic function f and its first few derivatives, given only a truncated Fourier series representation of f, is studied and solved. The reconstruction process is divided into two steps. In the first step, the first 2N + 1 Fourier coefficients of f are used to approximate the locations and magnitudes of the discontinuities in f and its first M derivatives. This is accomplished by first finding initial estimates of these quantities based on certain properties of Gibbs phenomenon, and then refining these estimates by fitting the asymptotic form of the Fourier coefficients to the given coefficients using a least-squares approach. It is conjectured that the locations of the singularities are approximated to within O(N(sup -M-2), and the associated jump of the k(sup th) derivative of f is approximated to within O(N(sup -M-l+k), as N approaches infinity, and the method is robust. These estimates are then used with a class of singular basis functions, which have certain 'built-in' singularities, to construct a new sequence of approximations to f. Each of these new approximations is the sum of a piecewise smooth function and a new Fourier series partial sum. When N is proportional to M, it is shown that these new approximations, and their derivatives, converge exponentially in the maximum norm to f, and its corresponding derivatives, except in the union of a finite number of small open intervals containing the points of singularity of f. The total measure of these intervals decreases exponentially to zero as M approaches infinity. The technique is illustrated with several examples.
Extending the Eikonal Approximation to Low Energy
Capel, Pierre; Ogata, Kazuyuki
2014-01-01
E-CDCC and DEA, two eikonal-based reaction models are compared to CDCC at low energy (e.g. 20AMeV) to study their behaviour in the regime at which the eikonal approximation is supposed to fail. We confirm that these models lack the Coulomb deflection of the projectile by the target. We show that a hybrid model, built on the CDCC framework at low angular momenta and the eikonal approximation at larger angular momenta gives a perfect agreement with CDCC. An empirical shift in impact parameter can also be used reliably to simulate this missing Coulomb deflection.
Faddeev Random Phase Approximation for Molecules
Degroote, Matthias; Barbieri, Carlo
2010-01-01
The Faddeev Random Phase Approximation is a Green's function technique that makes use of Faddeev-equations to couple the motion of a single electron to the two-particle--one-hole and two-hole--one-particle excitations. This method goes beyond the frequently used third-order Algebraic Diagrammatic Construction method: all diagrams involving the exchange of phonons in the particle-hole and particle-particle channel are retained, but the phonons are described at the level of the Random Phase Approximation. This paper presents the first results for diatomic molecules at equilibrium geometry. The behavior of the method in the dissociation limit is also investigated.
An Approximate Bayesian Fundamental Frequency Estimator
DEFF Research Database (Denmark)
Nielsen, Jesper Kjær; Christensen, Mads Græsbøll; Jensen, Søren Holdt
2012-01-01
Joint fundamental frequency and model order estimation is an important problem in several applications such as speech and music processing. In this paper, we develop an approximate estimation algorithm of these quantities using Bayesian inference. The inference about the fundamental frequency...... and the model order is based on a probability model which corresponds to a minimum of prior information. From this probability model, we give the exact posterior distributions on the fundamental frequency and the model order, and we also present analytical approximations of these distributions which lower...
Approximate Controllability of Fractional Integrodifferential Evolution Equations
Directory of Open Access Journals (Sweden)
R. Ganesh
2013-01-01
Full Text Available This paper addresses the issue of approximate controllability for a class of control system which is represented by nonlinear fractional integrodifferential equations with nonlocal conditions. By using semigroup theory, p-mean continuity and fractional calculations, a set of sufficient conditions, are formulated and proved for the nonlinear fractional control systems. More precisely, the results are established under the assumption that the corresponding linear system is approximately controllable and functions satisfy non-Lipschitz conditions. The results generalize and improve some known results.
Generalized companion matrix for approximate GCD
Boito, Paola
2011-01-01
We study a variant of the univariate approximate GCD problem, where the coe?- cients of one polynomial f(x)are known exactly, whereas the coe?cients of the second polynomial g(x)may be perturbed. Our approach relies on the properties of the matrix which describes the operator of multiplication by gin the quotient ring C[x]=(f). In particular, the structure of the null space of the multiplication matrix contains all the essential information about GCD(f; g). Moreover, the multiplication matrix exhibits a displacement structure that allows us to design a fast algorithm for approximate GCD computation with quadratic complexity w.r.t. polynomial degrees.
An approximate analytical approach to resampling averages
DEFF Research Database (Denmark)
Malzahn, Dorthe; Opper, M.
2004-01-01
Using a novel reformulation, we develop a framework to compute approximate resampling data averages analytically. The method avoids multiple retraining of statistical models on the samples. Our approach uses a combination of the replica "trick" of statistical physics and the TAP approach for appr......Using a novel reformulation, we develop a framework to compute approximate resampling data averages analytically. The method avoids multiple retraining of statistical models on the samples. Our approach uses a combination of the replica "trick" of statistical physics and the TAP approach...
Approximate formulas for moderately small eikonal amplitudes
Kisselev, A. V.
2016-08-01
We consider the eikonal approximation for moderately small scattering amplitudes. To find numerical estimates of these approximations, we derive formulas that contain no Bessel functions and consequently no rapidly oscillating integrands. To obtain these formulas, we study improper integrals of the first kind containing products of the Bessel functions J0(z). We generalize the expression with four functions J0(z) and also find expressions for the integrals with the product of five and six Bessel functions. We generalize a known formula for the improper integral with two functions Jυ (az) to the case with noninteger υ and complex a.
The exact renormalization group and approximation solutions
Morris, T R
1994-01-01
We investigate the structure of Polchinski's formulation of the flow equations for the continuum Wilson effective action. Reinterpretations in terms of I.R. cutoff greens functions are given. A promising non-perturbative approximation scheme is derived by carefully taking the sharp cutoff limit and expanding in `irrelevancy' of operators. We illustrate with two simple models of four dimensional $\\lambda \\varphi^4$ theory: the cactus approximation, and a model incorporating the first irrelevant correction to the renormalized coupling. The qualitative and quantitative behaviour give confidence in a fuller use of this method for obtaining accurate results.
Approximating W projection as a separable kernel
Merry, Bruce
2016-02-01
W projection is a commonly used approach to allow interferometric imaging to be accelerated by fast Fourier transforms, but it can require a huge amount of storage for convolution kernels. The kernels are not separable, but we show that they can be closely approximated by separable kernels. The error scales with the fourth power of the field of view, and so is small enough to be ignored at mid- to high frequencies. We also show that hybrid imaging algorithms combining W projection with either faceting, snapshotting, or W stacking allow the error to be made arbitrarily small, making the approximation suitable even for high-resolution wide-field instruments.
BEST APPROXIMATION BY DOWNWARD SETS WITH APPLICATIONS
Institute of Scientific and Technical Information of China (English)
H.Mohebi; A. M. Rubinov
2006-01-01
We develop a theory of downward sets for a class of normed ordered spaces. We study best approximation in a normed ordered space X by elements of downward sets, and give necessary and sufficient conditions for any element of best approximation by a closed downward subset of X. We also characterize strictly downward subsets of X, and prove that a downward subset of X is strictly downward if and only if each its boundary point is Chebyshev. The results obtained are used for examination of some Chebyshev pairs (W,x), where x ∈ X and W is a closed downward subset of X.
Testing approximate predictions of displacements of cosmological dark matter halos
Munari, Emiliano; Monaco, Pierluigi; Koda, Jun; Kitaura, Francisco-Shu; Sefusatti, Emiliano; Borgani, Stefano
2017-07-01
We present a test to quantify how well some approximate methods, designed to reproduce the mildly non-linear evolution of perturbations, are able to reproduce the clustering of DM halos once the grouping of particles into halos is defined and kept fixed. The following methods have been considered: Lagrangian Perturbation Theory (LPT) up to third order, Truncated LPT, Augmented LPT, MUSCLE and COLA. The test runs as follows: halos are defined by applying a friends-of-friends (FoF) halo finder to the output of an N-body simulation. The approximate methods are then applied to the same initial conditions of the simulation, producing for all particles displacements from their starting position and velocities. The position and velocity of each halo are computed by averaging over the particles that belong to that halo, according to the FoF halo finder. This procedure allows us to perform a well-posed test of how clustering of the matter density and halo density fields are recovered, without asking to the approximate method an accurate reconstruction of halos. We have considered the results at z=0,0.5,1, and we have analysed power spectrum in real and redshift space, object-by-object difference in position and velocity, density Probability Distribution Function (PDF) and its moments, phase difference of Fourier modes. We find that higher LPT orders are generally able to better reproduce the clustering of halos, while little or no improvement is found for the matter density field when going to 2LPT and 3LPT. Augmentation provides some improvement when coupled with 2LPT, while its effect is limited when coupled with 3LPT. Little improvement is brought by MUSCLE with respect to Augmentation. The more expensive particle-mesh code COLA outperforms all LPT methods, and this is true even for mesh sizes as large as the inter-particle distance. This test sets an upper limit on the ability of these methods to reproduce the clustering of halos, for the cases when these objects are
Approximate universal relations among tidal parameters for neutron star binaries
Yagi, Kent; Yunes, Nicolás
2017-01-01
One of largest uncertainties in nuclear physics is the relation between the pressure and density of supranuclear matter: the equation of state. Some of this uncertainty may be removed through future gravitational wave observations of neutron star binaries by extracting the tidal deformabilities (or Love numbers) of neutron stars, a novel way to probe nuclear physics in the high-density regime. Previous studies have shown that only a certain combination of the individual (quadrupolar) deformabilities of each body (the so-called chirp tidal deformability) can be measured with second-generation, gravitational wave interferometers, such as Adv. LIGO, due to correlations between the individual deformabilities. To overcome this, we search for approximately universal (i.e. approximately equation-of-state independent) relations between two combinations of the individual tidal deformabilities, such that once one of them has been measured, the other can be automatically obtained and the individual ones decoupled through these relations. We find an approximately universal relation between the symmetric and the anti-symmetric combination of the individual tidal deformabilities that is equation-of-state-insensitive to 20 % for binaries with masses less than 1.7{{M}⊙} . We show that these relations can be used to eliminate a combination of the tidal parameters from the list of model parameters, thus breaking degeneracies and improving the accuracy in parameter estimation. A simple (Fisher) study shows that the universal binary Love relations can improve the accuracy in the extraction of the symmetric combination of tidal parameters by as much as an order of magnitude, making the overall accuracy in the extraction of this parameter slightly better than that of the chirp tidal deformability. These new universal relations and the improved measurement accuracy on tidal parameters not only are important to astrophysics and nuclear physics, but also impact our ability to probe
Small delay approximation of stochastic delay differential equations
Guillouzic, Steve; L'heureux, Ivan; Longtin, André
1999-04-01
Delay differential equations evolve in an infinite-dimensional phase space. In this paper, we consider the effect of external fluctuations (noise) on delay differential equations involving one variable, thus leading to univariate stochastic delay differential equations (SDDE's). For small delays, a univariate nondelayed stochastic differential equation approximating such a SDDE is presented. Another approximation, complementary to the first, is also obtained using an average of the SDDE's drift term over the delayed dynamical variable, which defines a conditional average drift. This second approximation is characterized by the fact that the diffusion term is identical to that of the original SDDE. For small delays, our approach yields a steady-state probability density and a conditional average drift which are in close agreement with numerical simulations of the original SDDE. We illustrate this scheme with the delayed linear Langevin equation and a stochastic version of the delayed logistic equation. The technique can be used with any type of noise, and is easily generalized to multiple delays.
Approximate Uncertainty Modeling in Risk Analysis with Vine Copulas.
Bedford, Tim; Daneshkhah, Alireza; Wilson, Kevin J
2016-04-01
Many applications of risk analysis require us to jointly model multiple uncertain quantities. Bayesian networks and copulas are two common approaches to modeling joint uncertainties with probability distributions. This article focuses on new methodologies for copulas by developing work of Cooke, Bedford, Kurowica, and others on vines as a way of constructing higher dimensional distributions that do not suffer from some of the restrictions of alternatives such as the multivariate Gaussian copula. The article provides a fundamental approximation result, demonstrating that we can approximate any density as closely as we like using vines. It further operationalizes this result by showing how minimum information copulas can be used to provide parametric classes of copulas that have such good levels of approximation. We extend previous approaches using vines by considering nonconstant conditional dependencies, which are particularly relevant in financial risk modeling. We discuss how such models may be quantified, in terms of expert judgment or by fitting data, and illustrate the approach by modeling two financial data sets.
Rational approximations and quantum algorithms with postselection
Mahadev, U.; de Wolf, R.
2015-01-01
We study the close connection between rational functions that approximate a given Boolean function, and quantum algorithms that compute the same function using post-selection. We show that the minimal degree of the former equals (up to a factor of 2) the minimal query complexity of the latter. We gi
Kravchuk functions for the finite oscillator approximation
Atakishiyev, Natig M.; Wolf, Kurt Bernardo
1995-01-01
Kravchuk orthogonal functions - Kravchuk polynomials multiplied by the square root of the weight function - simplify the inversion algorithm for the analysis of discrete, finite signals in harmonic oscillator components. They can be regarded as the best approximation set. As the number of sampling points increases, the Kravchuk expansion becomes the standard oscillator expansion.
Optical bistability without the rotating wave approximation
Energy Technology Data Exchange (ETDEWEB)
Sharaby, Yasser A., E-mail: Yasser_Sharaby@hotmail.co [Physics Department, Faculty of Applied Sciences, Suez Canal University, Suez (Egypt); Joshi, Amitabh, E-mail: ajoshi@eiu.ed [Department of Physics, Eastern Illinois University, Charleston, IL 61920 (United States); Hassan, Shoukry S., E-mail: Shoukryhassan@hotmail.co [Mathematics Department, College of Science, University of Bahrain, P.O. Box 32038 (Bahrain)
2010-04-26
Optical bistability for two-level atomic system in a ring cavity is investigated outside the rotating wave approximation (RWA) using non-autonomous Maxwell-Bloch equations with Fourier decomposition up to first harmonic. The first harmonic output field component exhibits reversed or closed loop bistability simultaneously with the usual (anti-clockwise) bistability in the fundamental field component.
Improved Approximations for Multiprocessor Scheduling Under Uncertainty
Crutchfield, Christopher; Fineman, Jeremy T; Karger, David R; Scott, Jacob
2008-01-01
This paper presents improved approximation algorithms for the problem of multiprocessor scheduling under uncertainty, or SUU, in which the execution of each job may fail probabilistically. This problem is motivated by the increasing use of distributed computing to handle large, computationally intensive tasks. In the SUU problem we are given n unit-length jobs and m machines, a directed acyclic graph G of precedence constraints among jobs, and unrelated failure probabilities q_{ij} for each job j when executed on machine i for a single timestep. Our goal is to find a schedule that minimizes the expected makespan, which is the expected time at which all jobs complete. Lin and Rajaraman gave the first approximations for this NP-hard problem for the special cases of independent jobs, precedence constraints forming disjoint chains, and precedence constraints forming trees. In this paper, we present asymptotically better approximation algorithms. In particular, we give an O(loglog min(m,n))-approximation for indep...
Markov operators, positive semigroups and approximation processes
Altomare, Francesco; Leonessa, Vita; Rasa, Ioan
2015-01-01
In recent years several investigations have been devoted to the study of large classes of (mainly degenerate) initial-boundary value evolution problems in connection with the possibility to obtain a constructive approximation of the associated positive C_0-semigroups. In this research monograph we present the main lines of a theory which finds its root in the above-mentioned research field.
Image Compression Via a Fast DCT Approximation
Bayer, F. M.; Cintra, R. J.
2010-01-01
Discrete transforms play an important role in digital signal processing. In particular, due to its transform domain energy compaction properties, the discrete cosine transform (DCT) is pivotal in many image processing problems. This paper introduces a numerical approximation method for the DCT based
Approximation algorithms for planning and control
Boddy, Mark; Dean, Thomas
1989-01-01
A control system operating in a complex environment will encounter a variety of different situations, with varying amounts of time available to respond to critical events. Ideally, such a control system will do the best possible with the time available. In other words, its responses should approximate those that would result from having unlimited time for computation, where the degree of the approximation depends on the amount of time it actually has. There exist approximation algorithms for a wide variety of problems. Unfortunately, the solution to any reasonably complex control problem will require solving several computationally intensive problems. Algorithms for successive approximation are a subclass of the class of anytime algorithms, algorithms that return answers for any amount of computation time, where the answers improve as more time is allotted. An architecture is described for allocating computation time to a set of anytime algorithms, based on expectations regarding the value of the answers they return. The architecture described is quite general, producing optimal schedules for a set of algorithms under widely varying conditions.
Large hierarchies from approximate R symmetries
Energy Technology Data Exchange (ETDEWEB)
Kappl, Rolf; Ratz, Michael [Technische Univ. Muenchen, Garching (Germany). Physik Dept. T30; Nilles, Hans Peter [Bonn Univ. (Germany). Bethe Zentrum fuer Theoretische Physik und Physikalisches Inst.; Ramos-Sanchez, Saul; Schmidt-Hoberg, Kai [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Vaudrevange, Patrick K.S. [Ludwig-Maximilians-Univ. Muenchen (Germany). Arnold Sommerfeld Zentrum fuer Theoretische Physik
2008-12-15
We show that hierarchically small vacuum expectation values of the superpotential in supersymmetric theories can be a consequence of an approximate R symmetry. We briefly discuss the role of such small constants in moduli stabilization and understanding the huge hierarchy between the Planck and electroweak scales. (orig.)
Strong washout approximation to resonant leptogenesis
Energy Technology Data Exchange (ETDEWEB)
Garbrecht, Bjoern; Gautier, Florian; Klaric, Juraj [Physik Department T70, James-Franck-Strasse, Techniche Universitaet Muenchen, 85748 Garching (Germany)
2016-07-01
We study resonant Leptogenesis with two sterile neutrinos with masses M{sub 1} and M{sub 2}, Yukawa couplings Y{sub 1} and Y{sub 2}, and a single active flavor. Specifically, we focus on the strong washout regime, where the decay width dominates the mass splitting of the two sterile neutrinos. We show that one can approximate the effective decay asymmetry by it's late time limit ε = X sin(2 φ)/(X{sup 2}+sin{sup 2}φ), where X=8 π Δ/(vertical stroke Y{sub 1} vertical stroke {sup 2}+ vertical stroke Y{sub 2} vertical stroke {sup 2}), Δ=4(M{sub 1}-M{sub 2})/(M{sub 1}+M{sub 2}), and φ=arg(Y{sub 2}/Y{sub 1}), and establish criteria for the validity of this approximation. We compare the approximate results with numerical ones, obtained by solving the mixing and oscillations of the sterile neutrinos. We generalize the formula to the case of several active flavors, and demonstrate how it can be used to calculate the lepton asymmetry in phenomenological scenarios which are in agreement with the neutrino oscillation data. We find that that using the late time limit is an applicable approximation throughout the phenomenologically viable parameter space.
Lower Bound Approximation for Elastic Buckling Loads
Vrouwenvelder, A.; Witteveen, J.
1975-01-01
An approximate method for the elastic buckling analysis of two-dimensional frames is introduced. The method can conveniently be explained with reference to a physical interpretation: In the frame every member is replaced by two new members: - a flexural member without extensional rigidity to transmi
Approximate Equilibrium Problems and Fixed Points
Directory of Open Access Journals (Sweden)
H. Mazaheri
2013-01-01
Full Text Available We find a common element of the set of fixed points of a map and the set of solutions of an approximate equilibrium problem in a Hilbert space. Then, we show that one of the sequences weakly converges. Also we obtain some theorems about equilibrium problems and fixed points.
Approximations in diagnosis: motivations and techniques
Harmelen, van F.A.H.; Teije, A. ten
1995-01-01
We argue that diagnosis should not be seen as solving a problem with a unique definition, but rather that there exists a whole space of reasonable notions of diagnosis. These notions can be seen as mutual approximations. We present a number of reasons for choosing among different notions of diagnos
Eignets for function approximation on manifolds
Mhaskar, H N
2009-01-01
Let $\\XX$ be a compact, smooth, connected, Riemannian manifold without boundary, $G:\\XX\\times\\XX\\to \\RR$ be a kernel. Analogous to a radial basis function network, an eignet is an expression of the form $\\sum_{j=1}^M a_jG(\\circ,y_j)$, where $a_j\\in\\RR$, $y_j\\in\\XX$, $1\\le j\\le M$. We describe a deterministic, universal algorithm for constructing an eignet for approximating functions in $L^p(\\mu;\\XX)$ for a general class of measures $\\mu$ and kernels $G$. Our algorithm yields linear operators. Using the minimal separation amongst the centers $y_j$ as the cost of approximation, we give modulus of smoothness estimates for the degree of approximation by our eignets, and show by means of a converse theorem that these are the best possible for every \\emph{individual function}. We also give estimates on the coefficients $a_j$ in terms of the norm of the eignet. Finally, we demonstrate that if any sequence of eignets satisfies the optimal estimates for the degree of approximation of a smooth function, measured in ter...
Approximations in diagnosis: motivations and techniques
Harmelen, van F.A.H.; Teije, A. ten
1995-01-01
We argue that diagnosis should not be seen as solving a problem with a unique definition, but rather that there exists a whole space of reasonable notions of diagnosis. These notions can be seen as mutual approximations. We present a number of reasons for choosing among different notions of
Empirical progress and nomic truth approximation revisited
Kuipers, Theodorus
2014-01-01
In my From Instrumentalism to Constructive Realism (2000) I have shown how an instrumentalist account of empirical progress can be related to nomic truth approximation. However, it was assumed that a strong notion of nomic theories was needed for that analysis. In this paper it is shown, in terms of
Faddeev Random Phase Approximation applied to molecules
Degroote, Matthias
2012-01-01
This Ph.D. thesis derives the equations of the Faddeev Random Phase Approximation (FRPA) and applies the method to a set of small atoms and molecules. The occurence of RPA instabilities in the dissociation limit is addressed in molecules and by the study of the Hubbard molecule as a test system with reduced dimensionality.
Auction analysis by normal form game approximation
Kaisers, Michael; Tuyls, Karl; Thuijsman, Frank; Parsons, Simon
2008-01-01
Auctions are pervasive in todaypsilas society and provide a variety of real markets. This article facilitates a strategic choice between a set of available trading strategies by introducing a methodology to approximate heuristic payoff tables by normal form games. An example from the auction domain
Fostering Formal Commutativity Knowledge with Approximate Arithmetic.
Directory of Open Access Journals (Sweden)
Sonja Maria Hansen
Full Text Available How can we enhance the understanding of abstract mathematical principles in elementary school? Different studies found out that nonsymbolic estimation could foster subsequent exact number processing and simple arithmetic. Taking the commutativity principle as a test case, we investigated if the approximate calculation of symbolic commutative quantities can also alter the access to procedural and conceptual knowledge of a more abstract arithmetic principle. Experiment 1 tested first graders who had not been instructed about commutativity in school yet. Approximate calculation with symbolic quantities positively influenced the use of commutativity-based shortcuts in formal arithmetic. We replicated this finding with older first graders (Experiment 2 and third graders (Experiment 3. Despite the positive effect of approximation on the spontaneous application of commutativity-based shortcuts in arithmetic problems, we found no comparable impact on the application of conceptual knowledge of the commutativity principle. Overall, our results show that the usage of a specific arithmetic principle can benefit from approximation. However, the findings also suggest that the correct use of certain procedures does not always imply conceptual understanding. Rather, the conceptual understanding of commutativity seems to lag behind procedural proficiency during elementary school.
Approximate fixed point of Reich operator
Directory of Open Access Journals (Sweden)
M. Saha
2013-01-01
Full Text Available In the present paper, we study the existence of approximate fixed pointfor Reich operator together with the property that the ε-fixed points are concentrated in a set with the diameter tends to zero if ε $to$ > 0.
Approximation of Aggregate Losses Using Simulation
Directory of Open Access Journals (Sweden)
Mohamed A. Mohamed
2010-01-01
Full Text Available Problem statement: The modeling of aggregate losses is one of the main objectives in actuarial theory and practice, especially in the process of making important business decisions regarding various aspects of insurance contracts. The aggregate losses over a fixed time period is often modeled by mixing the distributions of loss frequency and severity, whereby the distribution resulted from this approach is called a compound distribution. However, in many cases, realistic probability distributions for loss frequency and severity cannot be combined mathematically to derive the compound distribution of aggregate losses. Approach: This study aimed to approximate the aggregate loss distribution using simulation approach. In particular, the approximation of aggregate losses was based on a compound Poisson-Pareto distribution. The effects of deductible and policy limit on the individual loss as well as the aggregate losses were also investigated. Results: Based on the results, the approximation of compound Poisson-Pareto distribution via simulation approach agreed with the theoretical mean and variance of each of the loss frequency, loss severity and aggregate losses. Conclusion: This study approximated the compound distribution of aggregate losses using simulation approach. The investigation on retained losses and insurance claims allowed an insured or a company to select an insurance contract that fulfills its requirement. In particular, if a company wants to have an additional risk reduction, it can compare alternative policies by considering the worthiness of the additional expected total cost which can be estimated via simulation approach.
Hierarchical matrix approximation of large covariance matrices
Litvinenko, Alexander
2015-11-30
We approximate large non-structured Matérn covariance matrices of size n×n in the H-matrix format with a log-linear computational cost and storage O(kn log n), where rank k ≪ n is a small integer. Applications are: spatial statistics, machine learning and image analysis, kriging and optimal design.
Approximations in the PE-method
DEFF Research Database (Denmark)
Arranz, Marta Galindo
1996-01-01
Two differenct sources of errors may occur in the implementation of the PE methods; a phase error introduced in the approximation of a pseudo-differential operator and an amplitude error generated from the starting field. First, the inherent phase errors introduced in the solution are analyzed...
Approximating the DGP of China's Quarterly GDP
Ph.H.B.F. Franses (Philip Hans); H. Mees (Heleen)
2010-01-01
textabstractWe demonstrate that the data generating process (DGP) of China’s cumulated quarterly Gross Domestic Product (GDP, current prices), as it is reported by the National Bureau of Statistics of China, can be (very closely) approximated by a simple rule. This rule is that annual growth in any
OPTICAL QUANTIFICATION OF APPROXIMAL CARIES INVITRO
VANDERIJKE, JW; HERKSTROTER, FM; TENBOSCH, JJ
1991-01-01
A fluorescent dye was applied to extracted premolars with either early artificial lesions or natural white-spot lesions. The teeth were placed in an approximal geometry, and with a specially designed fibre-optic probe the fluorescence of the dye was measured in the lesions. The same fibre-optic
Approximation Algorithms for Model-Based Diagnosis
Feldman, A.B.
2010-01-01
Model-based diagnosis is an area of abductive inference that uses a system model, together with observations about system behavior, to isolate sets of faulty components (diagnoses) that explain the observed behavior, according to some minimality criterion. This thesis presents greedy approximation a
An Approximation of Ultra-Parabolic Equations
Directory of Open Access Journals (Sweden)
Allaberen Ashyralyev
2012-01-01
Full Text Available The first and second order of accuracy difference schemes for the approximate solution of the initial boundary value problem for ultra-parabolic equations are presented. Stability of these difference schemes is established. Theoretical results are supported by the result of numerical examples.
Approximation Algorithms for Model-Based Diagnosis
Feldman, A.B.
2010-01-01
Model-based diagnosis is an area of abductive inference that uses a system model, together with observations about system behavior, to isolate sets of faulty components (diagnoses) that explain the observed behavior, according to some minimality criterion. This thesis presents greedy approximation a
Approximating the DGP of China's Quarterly GDP
Ph.H.B.F. Franses (Philip Hans); H. Mees (Heleen)
2010-01-01
textabstractWe demonstrate that the data generating process (DGP) of China’s cumulated quarterly Gross Domestic Product (GDP, current prices), as it is reported by the National Bureau of Statistics of China, can be (very closely) approximated by a simple rule. This rule is that annual growth in any