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Sample records for functional theory ii

  1. Quantal density functional theory II. Approximation methods and applications

    International Nuclear Information System (INIS)

    Sahni, Viraht

    2010-01-01

    This book is on approximation methods and applications of Quantal Density Functional Theory (QDFT), a new local effective-potential-energy theory of electronic structure. What distinguishes the theory from traditional density functional theory is that the electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and the correlation contribution to the kinetic energy -- the Correlation-Kinetic effects -- are separately and explicitly defined. As such it is possible to study each property of interest as a function of the different electron correlations. Approximations methods based on the incorporation of different electron correlations, as well as a many-body perturbation theory within the context of QDFT, are developed. The applications are to the few-electron inhomogeneous electron gas systems in atoms and molecules, as well as to the many-electron inhomogeneity at metallic surfaces. (orig.)

  2. Abelian Chern endash Simons theory. II. A functional integral approach

    International Nuclear Information System (INIS)

    Manoliu, M.

    1998-01-01

    Following Witten, [Commun. Math. Phys. 21, 351 endash 399 (1989)] we approach the Abelian quantum Chern endash Simons (CS) gauge theory from a Feynman functional integral point of view. We show that for 3-manifolds with and without a boundary the formal functional integral definitions lead to mathematically proper expressions that agree with the results from the rigorous construction [J. Math. Phys. 39, 170 endash 206 (1998)] of the Abelian CS topological quantum field theory via geometric quantization. copyright 1998 American Institute of Physics

  3. Predicting critical temperatures of iron(II) spin crossover materials: Density functional theory plus U approach

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yachao, E-mail: yczhang@nano.gznc.edu.cn [Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Normal College, Guiyang 550018, Guizhou (China)

    2014-12-07

    A first-principles study of critical temperatures (T{sub c}) of spin crossover (SCO) materials requires accurate description of the strongly correlated 3d electrons as well as much computational effort. This task is still a challenge for the widely used local density or generalized gradient approximations (LDA/GGA) and hybrid functionals. One remedy, termed density functional theory plus U (DFT+U) approach, introduces a Hubbard U term to deal with the localized electrons at marginal computational cost, while treats the delocalized electrons with LDA/GGA. Here, we employ the DFT+U approach to investigate the T{sub c} of a pair of iron(II) SCO molecular crystals (α and β phase), where identical constituent molecules are packed in different ways. We first calculate the adiabatic high spin-low spin energy splitting ΔE{sub HL} and molecular vibrational frequencies in both spin states, then obtain the temperature dependent enthalpy and entropy changes (ΔH and ΔS), and finally extract T{sub c} by exploiting the ΔH/T − T and ΔS − T relationships. The results are in agreement with experiment. Analysis of geometries and electronic structures shows that the local ligand field in the α phase is slightly weakened by the H-bondings involving the ligand atoms and the specific crystal packing style. We find that this effect is largely responsible for the difference in T{sub c} of the two phases. This study shows the applicability of the DFT+U approach for predicting T{sub c} of SCO materials, and provides a clear insight into the subtle influence of the crystal packing effects on SCO behavior.

  4. Adducts of nitrogenous ligands with rhodium(II) tetracarboxylates and tetraformamidinate: NMR spectroscopy and density functional theory calculations.

    Science.gov (United States)

    Cmoch, Piotr; Głaszczka, Rafał; Jaźwiński, Jarosław; Kamieński, Bohdan; Senkara, Elżbieta

    2014-03-01

    Complexation of tetrakis(μ2-N,N'-diphenylformamidinato-N,N')-di-rhodium(II) with ligands containing nitrile, isonitrile, amine, hydroxyl, sulfhydryl, isocyanate, and isothiocyanate functional groups has been studied in liquid and solid phases using (1)H, (13)C and (15)N NMR, (13)C and (15)N cross polarisation-magic angle spinning NMR, and absorption spectroscopy in the visible range. The complexation was monitored using various NMR physicochemical parameters, such as chemical shifts, longitudinal relaxation times T1 , and NOE enhancements. Rhodium(II) tetraformamidinate selectively bonded only unbranched amine (propan-1-amine), pentanenitrile, and (1-isocyanoethyl)benzene. No complexation occurred in the case of ligands having hydroxyl, sulfhydryl, isocyanate, and isothiocyanate functional groups, and more expanded amine molecules such as butan-2-amine and 1-azabicyclo[2.2.2]octane. Such features were opposite to those observed in rhodium(II) tetracarboxylates, forming adducts with all kind of ligands. Special attention was focused on the analysis of Δδ parameters, defined as a chemical shift difference between signal in adduct and corresponding signal in free ligand. In the case of (1)H NMR, Δδ values were either negative in adducts of rhodium(II) tetraformamidinate or positive in adducts of rhodium(II) tetracarboxylates. Experimental findings were supported by density functional theory molecular modelling and gauge independent atomic orbitals chemical shift calculations. The calculation of chemical shifts combined with scaling procedure allowed to reproduce qualitatively Δδ parameters. Copyright © 2013 John Wiley & Sons, Ltd.

  5. Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application.

    Science.gov (United States)

    Li, Zhendong; Liu, Wenjian; Zhang, Yong; Suo, Bingbing

    2011-04-07

    The excited states of open-shell systems calculated by unrestricted Kohn-Sham-based time-dependent density functional theory (U-TD-DFT) are often heavily spin-contaminated and hence meaningless. This is solved ultimately by the recently proposed spin-adapted time-dependent density functional theory (TD-DFT) (S-TD-DFT) [J. Chem. Phys. 133, 064106 (2010)]. Unlike the standard restricted open-shell Kohn-Sham-based TD-DFT (R-TD-DFT) which can only access the singlet-coupled single excitations, the S-TD-DFT can capture both the singlet- and triplet-coupled single excitations with the same computational effort as the U-TD-DFT. The performances of the three approaches (U-TD-DFT, R-TD-DFT, and S-TD-DFT) are compared for both the spin-conserving and spin-flip excitations of prototypical open-shell systems, the nitrogen (N(2)(+)) and naphthalene (C(10)H(8)(+)) cations. The results show that the S-TD-DFT gives rise to balanced descriptions of excited states of open-shell systems.

  6. Impaired Theory of Mind and psychosocial functioning among pediatric patients with Type I versus Type II bipolar disorder.

    Science.gov (United States)

    Schenkel, Lindsay S; Chamberlain, Todd F; Towne, Terra L

    2014-03-30

    Deficits in Theory of Mind (ToM) have been documented among pediatric patients with Bipolar Disorder (BD). However, fewer studies have directly examined differences between type I and type II patients and whether or not ToM deficits are related to psychosocial difficulties. Therefore, the aim of this study was to compare type I versus type II pediatric bipolar patients and matched Healthy Controls (HC) on ToM and interpersonal functioning tasks. All participants completed the Revised Mind in the Eyes Task (MET), the Cognitive and Emotional Perspective Taking Task (CEPTT), and the Index of Peer Relations (IPR). Type I BD patients reported greater peer difficulties on the IPR compared to HC, and also performed more poorly on the MET and the cognitive condition of the CEPTT, but did not differ significantly on the emotional condition. There were no significant group differences between type II BD patients and HC. More impaired ToM performance was associated with poorer interpersonal functioning. Type I BD patients show deficits in the ability to understand another's mental state, irrespective of emotional valence. Deficits in understanding others' mental states could be an important treatment target for type I pediatric patients with BD. © 2013 Elsevier Ireland Ltd. All rights reserved.

  7. A density functional theory study of the magnetic exchange coupling in dinuclear manganese(II) inverse crown structures.

    Science.gov (United States)

    Vélez, Ederley; Alberola, Antonio; Polo, Víctor

    2009-12-17

    The magnetic exchange coupling constants between two Mn(II) centers for a set of five inverse crown structures have been investigated by means of a methodology based on broken-symmetry unrestricted density functional theory. These novel and highly unstable compounds present superexchange interactions between two Mn centers, each one with S = 5/2 through anionic "guests" such as oxygen, benzene, or hydrides or through the cationic ring formed by amide ligands and alkali metals (Na, Li). Magnetic exchange couplings calculated at B3LYP/6-31G(d,p) level yield strong antiferromagnetic couplings for compounds linked via an oxygen atom or hydride and very small antiferromagnetic couplings for those linked via a benzene molecule, deprotonated in either 1,4- or 1,3- positions. Analysis of the magnetic orbitals and spin polarization maps provide an understanding of the exchange mechanism between the Mn centers. The dependence of J with respect to 10 different density functional theory potentials employed and the basis set has been analyzed.

  8. The correlation function for density perturbations in an expanding universe. II - Nonlinear theory

    Science.gov (United States)

    Mcclelland, J.; Silk, J.

    1977-01-01

    A formalism is developed to find the two-point and higher-order correlation functions for a given distribution of sizes and shapes of perturbations which are randomly placed in three-dimensional space. The perturbations are described by two parameters such as central density and size, and the two-point correlation function is explicitly related to the luminosity function of groups and clusters of galaxies

  9. Electron paramagnetic resonance and density-functional theory studies of Cu(II)-bis(oxamato) complexes.

    Science.gov (United States)

    Bräuer, Björn; Weigend, Florian; Fittipaldi, Maria; Gatteschi, Dante; Reijerse, Edward J; Guerri, Annalisa; Ciattini, Samuele; Salvan, Georgeta; Rüffer, Tobias

    2008-08-04

    In this work we present the investigation of the influence of electronic and structural variations induced by varying the N,N'-bridge on the magnetic properties of Cu(II)- bis(oxamato) complexes. For this study the complexes [Cu(opba)] (2-) ( 1, opba = o-phenylene- bis(oxamato)), [Cu(nabo)] (2-) ( 2, nabo = 2,3-naphthalene- bis(oxamato)), [Cu(acbo)] (2-) ( 3, acbo = 2,3-anthrachinone- bis(oxamato)), [Cu(pba)] (2-) ( 4, pba = propylene- bis(oxamato)), [Cu(obbo)] (2-) ( 5, obbo = o-benzyl- bis(oxamato)), and [Cu(npbo)] (2-) ( 6, npbo = 1,8-naphthalene- bis(oxamato)), and the respective structurally isomorphic Ni(II) complexes ( 8- 13) have been prepared as ( (n)Bu 4N) (+) salts. The new complex ( (n)Bu 4N) 2[Cu(R-bnbo)].2H 2O ( 7, R-bnbo = (R)-1,1'-binaphthalene-2,2'- bis(oxamato)) was synthesized and is the first chiral complex in the series of Cu(II)-bis(oxamato) complexes. The molecular structure of 7 has been determined by single crystal X-ray analysis. The Cu(II) ions of the complexes 1- 7 are eta (4)(kappa (2) N, kappa (2) O) coordinated with a more or less distorted square planar geometry for 1- 6 and a distorted tetrahedral geometry for 7. Using pulsed Electron Nuclear Double Resonance on complex 6, detailed information about the relative orientation of the hyperfine ( A) and nuclear quadrupole tensors ( Q) of the coordinating nitrogens with respect to the g tensor were obtained. Electron Paramagnetic Resonance studies in the X, Q, and W-band at variable temperatures were carried out to extract g and A values of N ligands and Cu ion for 1- 7. The hyperfine values were interpreted in terms of spin population on the corresponding atoms. The obtained trends of the spin population for the monomeric building blocks were shown to correlate to the trends obtained in the dependence of the exchange interaction of the corresponding trinuclear complexes on their geometry.

  10. Optimizing the Structure of Tetracyanoplatinate (II): A Comparison of Relativistic Density Functional Theory Methods

    DEFF Research Database (Denmark)

    Dohn, Asmus Ougaard; Møller, Klaus Braagaard; Sauer, Stephan P. A.

    2013-01-01

    is almost quantitatively reproduced in the ZORA and ECP calculations. In addition, the effect of the exchange-correlation functional and one-electron basis set was studied by employing the two generalized gradient approximation (GGA) functionals, BLYP and PBE, as well as their hybrid version B3LYP and PBE0...

  11. Density-functional theory for ensembles of fractionally occupied states. II. Application to the He atom

    International Nuclear Information System (INIS)

    Oliveira, L.N.; Gross, E.K.U.; Kohn, W.

    1988-01-01

    The two density-functional methods of calculating excitation energies proposed in the preceding paper, combined with the recently formulated quasi-local-density approximation for the equiensemble exchange-correlation energy functional [W. Kohn, Phys. Rev. A 34, 737 (1986)], are applied to the He atom. Although the splittings between nearly degenerate levels with different angular momenta are badly overestimated, in both approaches the averages over angular momentum and spin of the experimental excitation energies measured from the ionization threshold are reproduced within a few percent. The computed self-consistent ensemble-averaged densities and the Kohn-Sham potentials associated with them are discussed

  12. Some elements of a theory of multidimensional complex variables. I - General theory. II - Expansions of analytic functions and application to fluid flows

    Science.gov (United States)

    Martin, E. Dale

    1989-01-01

    The paper introduces a new theory of N-dimensional complex variables and analytic functions which, for N greater than 2, is both a direct generalization and a close analog of the theory of ordinary complex variables. The algebra in the present theory is a commutative ring, not a field. Functions of a three-dimensional variable were defined and the definition of the derivative then led to analytic functions.

  13. Theory for site-site pair distribution functions of molecular fluids. II. Approximations for the Percus--Yevick site-site direct correlation functions

    International Nuclear Information System (INIS)

    Johnson, E.

    1977-01-01

    A theory for site-site pair distribution functions of molecular fluids is derived from the Ornstein-Zernike equation. Atom-atom pair distribution functions of this theory which were obtained by using different approximations for the Percus-Yevick site-site direct correlation functions are compared

  14. A density functional theory study of the electronic properties of Os(II) and Os(III) complexes immobilized on Au(111)

    DEFF Research Database (Denmark)

    O'Boyle, N.M.; Albrecht, Tim; Murgida, D.H.

    2007-01-01

    We present a density functional theory (DFT) study of an osmium polypyridyl complex adsorbed on Au(111). The osmium polypyridyl complex [Os(bpy)(2)(P0P)Cl](n+) [bpy is 2,2'-bipyridine, P0P is 4,4'-bipyridine, n = 1 for osmium(II), and n = 2 for osmium(III)] is bound to the surface through the fre...

  15. Evaluation of hydrogen bond networks in cellulose Iβ and II crystals using density functional theory and Car-Parrinello molecular dynamics.

    Science.gov (United States)

    Hayakawa, Daichi; Nishiyama, Yoshiharu; Mazeau, Karim; Ueda, Kazuyoshi

    2017-09-08

    Crystal models of cellulose Iβ and II, which contain various hydrogen bonding (HB) networks, were analyzed using density functional theory and Car-Parrinello molecular dynamics (CPMD) simulations. From the CPMD trajectories, the power spectra of the velocity correlation functions of hydroxyl groups involved in hydrogen bonds were calculated. For the Iβ allomorph, HB network A, which is dominant according to the neutron diffraction data, was stable, and the power spectrum represented the essential features of the experimental IR spectra. In contrast, network B, which is a minor structure, was unstable because its hydroxymethyl groups reoriented during the CPMD simulation, yielding a different crystal structure to that determined by experiments. For the II allomorph, a HB network A is proposed based on diffraction data, whereas molecular modeling identifies an alternative network B. Our simulations showed that the interaction energies of the cellulose II (B) model are slightly more favorable than model II(A). However, the evaluation of the free energy should be waited for the accurate determination from the energy point of view. For the IR calculation, cellulose II (B) model reproduces the spectra better than model II (A). Copyright © 2017 Elsevier Ltd. All rights reserved.

  16. Quantal density functional theory

    CERN Document Server

    Sahni, Viraht

    2016-01-01

    This book deals with quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter. The treated time-independent QDFT constitutes a special case. In the 2nd edition, the theory is extended to include the presence of external magnetostatic fields. The theory is a description of matter based on the ‘quantal Newtonian’ first and second laws which is in terms of “classical” fields that pervade all space, and their quantal sources. The fields, which are explicitly defined, are separately representative of electron correlations due to the Pauli exclusion principle, Coulomb repulsion, correlation-kinetic, correlation-current-density, and correlation-magnetic effects. The book further describes Schrödinger theory from the new physical perspective of fields and quantal sources. It also describes traditional Hohenberg-Kohn-Sham DFT, and explains via QDFT the physics underlying the various energy functionals and functional derivatives o...

  17. density functional theory approach

    Indian Academy of Sciences (India)

    YOGESH ERANDE

    2017-07-27

    Jul 27, 2017 ... a key role in all optical switching devices, since their optical properties can be .... optimized in the gas phase using Density Functional Theory. (DFT).39 The ...... The Mediation of Electrostatic Effects by Sol- vents J. Am. Chem.

  18. An open-source framework for analyzing N-electron dynamics. II. Hybrid density functional theory/configuration interaction methodology.

    Science.gov (United States)

    Hermann, Gunter; Pohl, Vincent; Tremblay, Jean Christophe

    2017-10-30

    In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet is written as a linear combination of N-electron wave functions at the configuration interaction singles (CIS) level, which are obtained from a reference time-dependent density functional theory (TDDFT) calculation. The procedure is implemented in the open-source Python program detCI@ORBKIT, which extends the capabilities of our recently published post-processing toolbox (Hermann et al., J. Comput. Chem. 2016, 37, 1511). From the output of standard quantum chemistry packages using atom-centered Gaussian-type basis functions, the framework exploits the multideterminental structure of the hybrid TDDFT/CIS wave packet to compute fundamental one-electron quantities such as difference electronic densities, transient electronic flux densities, and transition dipole moments. The hybrid scheme is benchmarked against wave function data for the laser-driven state selective excitation in LiH. It is shown that all features of the electron dynamics are in good quantitative agreement with the higher-level method provided a judicious choice of functional is made. Broadband excitation of a medium-sized organic chromophore further demonstrates the scalability of the method. In addition, the time-dependent flux densities unravel the mechanistic details of the simulated charge migration process at a glance. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  19. A density functional theory and quantum theory of atoms-in-molecules analysis of the stability of Ni(II) complexes of some amino alcohol ligands.

    Science.gov (United States)

    Varadwaj, Pradeep R; Cukrowski, Ignacy; Perry, Christopher B; Marques, Helder M

    2011-06-23

    The structure of the complexes of the type [Ni(L)(H(2)O)(2)](2+), where L is an amino alcohol ligand, L = N,N'-bis(2-hydroxyethyl)-ethane-1,2-diamine (BHEEN), N,N'-bis(2-hydroxycyclohexyl)-ethane-1,2-diamine (Cy(2)EN), and N,N'-bis(2-hydroxycyclopentyl)-ethane-1,2-diamine, (Cyp(2)EN) were investigated at the X3LYP/6-31+G(d,p) level of theory both in the gas phase and in solvent (CPCM model) to gain insight into factors that control the experimental log K(1) values. We find that (i) analyses based on Bader's quantum theory of atoms in molecules (QTAIM) are useful in providing significant insight into the nature of metal-ligand bonding and in clarifying the nature of weak "nonbonded" interactions in these complexes and (ii) the conventional explanation of complex stability in these sorts of complexes (based on considerations of bond lengths, bite angles and H-clashes) could be inadequate and indeed might be misleading. The strength of metal-ligand bonds follows the order Ni-N > Ni-OH ≥ Ni-OH(2); the bonds are predominantly ionic with some covalent character decreasing in the order Ni-N > Ni-OH > Ni-OH(2), with Ni-OH(2) being close to purely ionic. We predict that the cis complexes are preferred over the trans complexes because of (i) stronger bonding to the alcoholic O-donor atoms and (ii) more favorable intramolecular interactions, which appear to be important in determining the conformation of a metal-ligand complex. We show that (i) the flexibility of the ligand, which controls the Ni-OH bond length, and (ii) the ability of the ligand to donate electron density to the metal are likely to be important factors in determining values of log K(1). We find that the electron density at the ring critical point of the cyclopentyl moieties in Cyp(2)EN is much higher than that in the cyclohexyl moieties of Cy(2)EN and interpret this to mean that Cyp(2)EN is a poorer donor of electron density to a Lewis acid than Cy(2)EN.

  20. Complex function theory

    CERN Document Server

    Sarason, Donald

    2007-01-01

    Complex Function Theory is a concise and rigorous introduction to the theory of functions of a complex variable. Written in a classical style, it is in the spirit of the books by Ahlfors and by Saks and Zygmund. Being designed for a one-semester course, it is much shorter than many of the standard texts. Sarason covers the basic material through Cauchy's theorem and applications, plus the Riemann mapping theorem. It is suitable for either an introductory graduate course or an undergraduate course for students with adequate preparation. The first edition was published with the title Notes on Co

  1. Calculation of exchange coupling constants in triply-bridged dinuclear Cu(II) compounds based on spin-flip constricted variational density functional theory.

    Science.gov (United States)

    Seidu, Issaka; Zhekova, Hristina R; Seth, Michael; Ziegler, Tom

    2012-03-08

    The performance of the second-order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) for the calculation of the exchange coupling constant (J) is assessed by application to a series of triply bridged Cu(II) dinuclear complexes. A comparison of the J values based on SF-CV(2)-DFT with those obtained by the broken symmetry (BS) DFT method and experiment is provided. It is demonstrated that our methodology constitutes a viable alternative to the BS-DFT method. The strong dependence of the calculated exchange coupling constants on the applied functionals is demonstrated. Both SF-CV(2)-DFT and BS-DFT affords the best agreement with experiment for hybrid functionals.

  2. Mode-coupling theory and bunch lengthening in SPEAR II

    International Nuclear Information System (INIS)

    Suzuki, T.; Chin, Y.; Satoh, K.

    1983-01-01

    A mode-coupling theory of bunched-beam instabilities is developed for a Gaussian bunch. The theory converts Sacherer's integral equation with mode coupling into a matrix eigenvalue problem. The present theory assumes well-defined azimuthal modes and takes into account radial modes which are expressed as superpositions of orthogonal functions. The theory is applied to bunch lengthening observed at SPEAR II. The theory explains qualitative features of the experimental results fairly well, but quantitative agreement is not too good. This is ascribed to insufficient knowledge of the coupling impedance of SPEAR II or to the possibility that such effects as radiation damping and quantum excitation should be included. (author)

  3. Density functional theory

    International Nuclear Information System (INIS)

    Das, M.P.

    1984-07-01

    The state of the art of the density functional formalism (DFT) is reviewed. The theory is quantum statistical in nature; its simplest version is the well-known Thomas-Fermi theory. The DFT is a powerful formalism in which one can treat the effect of interactions in inhomogeneous systems. After some introductory material, the DFT is outlined from the two basic theorems, and various generalizations of the theorems appropriate to several physical situations are pointed out. Next, various approximations to the density functionals are presented and some practical schemes, discussed; the approximations include an electron gas of almost constant density and an electron gas of slowly varying density. Then applications of DFT in various diverse areas of physics (atomic systems, plasmas, liquids, nuclear matter) are mentioned, and its strengths and weaknesses are pointed out. In conclusion, more recent developments of DFT are indicated

  4. Experimental and density functional theory (DFT) studies on the interactions of Ru(II) polypyridyl complexes with the RAN triplex poly(U)˙poly(A)*poly(U).

    Science.gov (United States)

    Zhang, Hong; Liu, Xuewen; He, Xiaojun; Liu, Ying; Tan, Lifeng

    2014-11-01

    There is renewed interest in investigating triple helices because these novel structures have been implicated as a possible means of controlling cellular processes by endogenous or exogenous mechanisms. Due to the Hoogsteen base pairing, triple helices are, however, thermodynamically less stable than the corresponding duplexes. The poor stability of triple helices limits their practical applications under physiological conditions. In contrast to DNA triple helices, small molecules stabilizing RNA triple helices at present are less well established. Furthermore, most of these studies are limited to organic compounds and, to a far lesser extent, to metal complexes. In this work, two Ru(II) complexes, [Ru(bpy)2(btip)](2+) (Ru1) and [Ru(phen)2(btip)](2+) (Ru2), have been synthesized and characterized. The binding properties of the two metal complexes with the triple RNA poly(U)˙poly(A)*poly(U) were studied by various biophysical and density functional theory methods. The main results obtained here suggest that the slight binding difference in Ru1 and Ru2 may be attributed to the planarity of the intercalative ligand and the LUMO level of Ru(II) complexes. This study further advances our knowledge on the triplex RNA-binding by metal complexes, particularly Ru(II) complexes.

  5. Magneto-structural correlations in a family of Fe(II)Re(IV)(CN)2 single-chain magnets: density functional theory and ab initio calculations.

    Science.gov (United States)

    Zhang, Yi-Quan; Luo, Cheng-Lin; Wu, Xin-Bao; Wang, Bing-Wu; Gao, Song

    2014-04-07

    Until now, the expressions of the anisotropic energy barriers Δξ and ΔA, using the uniaxial magnetic anisotropy D, the intrachain coupling strength J, and the high-spin ground state S for single-chain magnets (SCMs) in the intermediate region between the Ising and the Heisenberg limits, were unknown. To explore this relationship, we used density functional theory and ab initio methods to obtain expressions of Δξ and ΔA in terms of D, J, and S of six R4Fe(II)-Re(IV)Cl4(CN)2 (R = diethylformamide (1), dibutylformamide (2), dimethylformamide (3), dimethylbutyramide (4), dimethylpropionamide (5), and diethylacetamide (6)) SCMs in the intermediate region. The ΔA value for compounds 1-3 was very similar to the magnetic anisotropic energy of a single Fe(II), while the value of Δξ was predicted using the exchange interaction of Fe(II) with the neighboring Re(IV), which could be expressed as 2JSReSFe. Similar to compounds 1-3, the anisotropy energy barrier ΔA of compounds 4 and 5 was also equal to (Di - Ei)SFe(2), but the correlation energy Δξ was closely equal to 2JSReSFe(cos 98.4 - cos 180) due to the reversal of the spins on the opposite Fe(II). For compound 6, one unit cell of Re(IV)Fe(II) was regarded as a domain wall since it had two different Re(IV)-Fe(II) couplings. Thus, the Δξ of compound 6 was expressed as 4J″SRe1Fe1SRe2Fe2, where J″ was the coupling constant of the neighboring unit cells of Re1Fe1 and Re2Fe2, and ΔA was equal to the anisotropic energy barrier of one domain wall given by DRe1Fe1(S(2)Re1Fe1 - 1/4).

  6. High frequency green function for aerodynamic noise in moving media. I - General theory. II - Noise from a spreading jet

    Science.gov (United States)

    Durbin, P. A.

    1983-01-01

    It is shown how a high frequency analysis can be made for general problems involving flow-generated noise. In the parallel shear flow problem treated by Balsa (1976) and Goldstein (1982), the equation governing sound propagation in the moving medium could be transformed into a wave equation for a stationary medium with an inhomogeneous index of refraction. It is noted that the procedure of Avila and Keller (1963) was then used to construct a high frequency Green function. This procedure involves matching a solution valid in an inner region around the point source to an outer, ray-acoustics solution. This same procedure is used here to construct the Green function for a source in an arbitrary mean flow. In view of the fact that there is no restriction to parallel flow, the governing equations cannot be transformed into a wave equation; the analysis therefore proceeds from the equations of motion themselves.

  7. Density functional theory

    International Nuclear Information System (INIS)

    Freyss, M.

    2015-01-01

    This chapter gives an introduction to first-principles electronic structure calculations based on the density functional theory (DFT). Electronic structure calculations have a crucial importance in the multi-scale modelling scheme of materials: not only do they enable one to accurately determine physical and chemical properties of materials, they also provide data for the adjustment of parameters (or potentials) in higher-scale methods such as classical molecular dynamics, kinetic Monte Carlo, cluster dynamics, etc. Most of the properties of a solid depend on the behaviour of its electrons, and in order to model or predict them it is necessary to have an accurate method to compute the electronic structure. DFT is based on quantum theory and does not make use of any adjustable or empirical parameter: the only input data are the atomic number of the constituent atoms and some initial structural information. The complicated many-body problem of interacting electrons is replaced by an equivalent single electron problem, in which each electron is moving in an effective potential. DFT has been successfully applied to the determination of structural or dynamical properties (lattice structure, charge density, magnetisation, phonon spectra, etc.) of a wide variety of solids. Its efficiency was acknowledged by the attribution of the Nobel Prize in Chemistry in 1998 to one of its authors, Walter Kohn. A particular attention is given in this chapter to the ability of DFT to model the physical properties of nuclear materials such as actinide compounds. The specificities of the 5f electrons of actinides will be presented, i.e., their more or less high degree of localisation around the nuclei and correlations. The limitations of the DFT to treat the strong 5f correlations are one of the main issues for the DFT modelling of nuclear fuels. Various methods that exist to better treat strongly correlated materials will finally be presented. (author)

  8. X-ray Diffraction and Density Functional Theory Provide Insight into Vanadate Binding to Homohexameric Bromoperoxidase II and the Mechanism of Bromide Oxidation.

    Science.gov (United States)

    Radlow, Madlen; Czjzek, Mirjam; Jeudy, Alexandra; Dabin, Jerome; Delage, Ludovic; Leblanc, Catherine; Hartung, Jens

    2018-05-18

    X-ray diffraction of native bromoperoxidase II (EC 1.11.1.18) from the brown alga Ascophyllum nodosum reveals at a resolution of 2.26 Å details of orthovanadate binding and homohexameric protein organization. Three dimers interwoven in contact regions and tightened by hydrogen-bond-clamped guanidinium stacks along with regularly aligned water molecules form the basic structure of the enyzme. Intra- and intermolecular disulfide bridges further stabilize the enzyme preventing altogether the protein from denaturing up to a temperature of 90 °C, as evident from dynamic light scattering and the on-gel ortho-dianisidine assay. Every monomer binds one equivalent of orthovanadate in a cavity formed from side chains of three histidines, two arginines, one lysine, serine, and tryptophan. Protein binding occurs primarily through hydrogen bridges and superimposed by Coulomb attraction according to thermochemical model on density functional level of theory (B3LYP/6-311++G**). The strongest attractor is the arginine side chain mimic N-methylguanidinium, enhancing in positive cooperative manner hydrogen bridges toward weaker acceptors, such as residues from lysine and serine. Activating hydrogen peroxide occurs in the thermochemical model by side-on binding in orthovanadium peroxoic acid, oxidizing bromide with virtually no activation energy to hydrogen bonded hypobromous acid.

  9. Theory of cortical function

    Science.gov (United States)

    Heeger, David J.

    2017-01-01

    Most models of sensory processing in the brain have a feedforward architecture in which each stage comprises simple linear filtering operations and nonlinearities. Models of this form have been used to explain a wide range of neurophysiological and psychophysical data, and many recent successes in artificial intelligence (with deep convolutional neural nets) are based on this architecture. However, neocortex is not a feedforward architecture. This paper proposes a first step toward an alternative computational framework in which neural activity in each brain area depends on a combination of feedforward drive (bottom-up from the previous processing stage), feedback drive (top-down context from the next stage), and prior drive (expectation). The relative contributions of feedforward drive, feedback drive, and prior drive are controlled by a handful of state parameters, which I hypothesize correspond to neuromodulators and oscillatory activity. In some states, neural responses are dominated by the feedforward drive and the theory is identical to a conventional feedforward model, thereby preserving all of the desirable features of those models. In other states, the theory is a generative model that constructs a sensory representation from an abstract representation, like memory recall. In still other states, the theory combines prior expectation with sensory input, explores different possible perceptual interpretations of ambiguous sensory inputs, and predicts forward in time. The theory, therefore, offers an empirically testable framework for understanding how the cortex accomplishes inference, exploration, and prediction. PMID:28167793

  10. Theory of cortical function.

    Science.gov (United States)

    Heeger, David J

    2017-02-21

    Most models of sensory processing in the brain have a feedforward architecture in which each stage comprises simple linear filtering operations and nonlinearities. Models of this form have been used to explain a wide range of neurophysiological and psychophysical data, and many recent successes in artificial intelligence (with deep convolutional neural nets) are based on this architecture. However, neocortex is not a feedforward architecture. This paper proposes a first step toward an alternative computational framework in which neural activity in each brain area depends on a combination of feedforward drive (bottom-up from the previous processing stage), feedback drive (top-down context from the next stage), and prior drive (expectation). The relative contributions of feedforward drive, feedback drive, and prior drive are controlled by a handful of state parameters, which I hypothesize correspond to neuromodulators and oscillatory activity. In some states, neural responses are dominated by the feedforward drive and the theory is identical to a conventional feedforward model, thereby preserving all of the desirable features of those models. In other states, the theory is a generative model that constructs a sensory representation from an abstract representation, like memory recall. In still other states, the theory combines prior expectation with sensory input, explores different possible perceptual interpretations of ambiguous sensory inputs, and predicts forward in time. The theory, therefore, offers an empirically testable framework for understanding how the cortex accomplishes inference, exploration, and prediction.

  11. Photon structure function - theory

    International Nuclear Information System (INIS)

    Bardeen, W.A.

    1984-12-01

    The theoretical status of the photon structure function is reviewed. Particular attention is paid to the hadronic mixing problem and the ability of perturbative QCD to make definitive predictions for the photon structure function. 11 references

  12. Computational Methods and Function Theory

    CERN Document Server

    Saff, Edward; Salinas, Luis; Varga, Richard

    1990-01-01

    The volume is devoted to the interaction of modern scientific computation and classical function theory. Many problems in pure and more applied function theory can be tackled using modern computing facilities: numerically as well as in the sense of computer algebra. On the other hand, computer algorithms are often based on complex function theory, and dedicated research on their theoretical foundations can lead to great enhancements in performance. The contributions - original research articles, a survey and a collection of problems - cover a broad range of such problems.

  13. Theory of function spaces

    CERN Document Server

    Triebel, Hans

    1983-01-01

    The book deals with the two scales Bsp,q and Fsp,q of spaces of distributions, where -8functions, Fourier multipliers and interpolation assertions. These topics are treated in Chapter 2, which is the heart

  14. Functional analysis theory and applications

    CERN Document Server

    Edwards, RE

    2011-01-01

    ""The book contains an enormous amount of information - mathematical, bibliographical and historical - interwoven with some outstanding heuristic discussions."" - Mathematical Reviews.In this massive graduate-level study, Emeritus Professor Edwards (Australian National University, Canberra) presents a balanced account of both the abstract theory and the applications of linear functional analysis. Written for readers with a basic knowledge of set theory, general topology, and vector spaces, the book includes an abundance of carefully chosen illustrative examples and excellent exercises at the

  15. Density functional theory of nuclei

    International Nuclear Information System (INIS)

    Terasaki, Jun

    2008-01-01

    The density functional theory of nuclei has come to draw attention of scientists in the field of nuclear structure because the theory is expected to provide reliable numerical data in wide range on the nuclear chart. This article is organized to present an overview of the theory to the people engaged in the theory of other fields as well as those people in the nuclear physics experiments. At first, the outline of the density functional theory widely used in the electronic systems (condensed matter, atoms, and molecules) was described starting from the Kohn-Sham equation derived on the variational principle. Then the theory used in the field of nuclear physics was presented. Hartree-Fock and Hartree-Fock-Bogolyubov approximation by using Skyrme interaction was explained. Comparison of the results of calculations and experiments of binding energies and ground state mean square charge radii of some magic number nuclei were shown. The similarity and dissimilarity between the two streams were summarized. Finally the activities of the international project of Universal Nuclear Energy Density Functional (UNEDF) which was started recently lead by US scientist was reported. This project is programmed for five years. One of the applications of the project is the calculation of the neutron capture cross section of nuclei on the r-process, which is absolutely necessary for the nucleosynthesis research. (S. Funahashi)

  16. Scattering theory and automorphic functions

    International Nuclear Information System (INIS)

    Lachaud, G.

    1982-01-01

    After a consideration of the Fourier expansion of an automorphic function corresponding to the group SL(2,R) and a description of the Eisenstein series the author describes the application of these results to the quantum mechanical scattering theory using the group SO(2,R). (HSI)

  17. Phonons: Theory and experiments II. Volume 2

    International Nuclear Information System (INIS)

    Bruesch, P.

    1986-01-01

    The present second volume titled as ''Phonons: Theory and Experiments II'', contains, a thorough study of experimental techniques and the interpretation of experimental results. This three-volume set tries to bridge the gap between theory and experiment, and is addressed to those working in both camps in the vast field of dynamical properties of solids. Topics presented in the second volume include; infrared-, Raman and Brillouin spectroscopy, interaction of X-rays with phonons, and inelastic neutron scattering. In addition an account is given of some other techniques, including ultrasonic methods, inelastic electron tunneling spectroscopy, point contact spectroscopy, and spectroscopy of surface phonons, thin films and adsorbates. Both experimental aspects and theoretical concepts necessary for the interpretation of experimental data are discussed. An attempt is made to present the descriptive as well as the analytical aspects of the topics. Simple models are often used to illustrate the basic concepts and more than 100 figures are included to illustrate both theoretical and experimental results. Many chapters contain a number of problems with hints and results giving additional information

  18. Surprises and counterexamples in real function theory

    CERN Document Server

    Rajwade, A R

    2007-01-01

    This book presents a variety of intriguing, surprising and appealing topics and nonroutine theorems in real function theory. It is a reference book to which one can turn for finding that arise while studying or teaching analysis.Chapter 1 is an introduction to algebraic, irrational and transcendental numbers and contains the Cantor ternary set. Chapter 2 contains functions with extraordinary properties; functions that are continuous at each point but differentiable at no point. Chapters 4 and intermediate value property, periodic functions, Rolle's theorem, Taylor's theorem, points of tangents. Chapter 6 discusses sequences and series. It includes the restricted harmonic series, of alternating harmonic series and some number theoretic aspects. In Chapter 7, the infinite peculiar range of convergence is studied. Appendix I deal with some specialized topics. Exercises at the end of chapters and their solutions are provided in Appendix II.This book will be useful for students and teachers alike.

  19. Theory of generalized Bessel functions

    International Nuclear Information System (INIS)

    Dattoli, G.; Giannessi, L.; Mezi, L.; Torre, A.

    1990-01-01

    In this paper it is discussed the theory of generalized Bessel functions which are of noticeable importance in the analysis of scattering processes for which the dipole approximation cannot be used. These functions have been introduced in their standard form and their modified version. The relevant generating functions and Graf-type addition theorems have been stated. The usefulness of the results to construct a fast algorithm for their quantitative computation is also devised. It is commented on the possibility of getting two-index generalized Bessel functions in e.g. the study of sum rules of the type Σ n=-∞ ∞ t n J n 3 (x), where J n is the cylindrical Bessel function of the first kind. The usefulness of the results for problems of practical interest is finally commented on. It is shown that a modified Anger function can be advantageously introduced to get an almost straightforward computation of the Bernstein sum rule in the theory of ion waves

  20. Density functional theory: Foundations reviewed

    Energy Technology Data Exchange (ETDEWEB)

    Kryachko, Eugene S., E-mail: eugene.kryachko@ulg.ac.be [Bogolyubov Institute for Theoretical Physics, Kiev, 03680 (Ukraine); Ludeña, Eduardo V., E-mail: popluabe@yahoo.es [Centro de Química, Instituto Venezolano de Investigaciones Científicas, IVIC, Apartado 21827, Caracas 1020-A (Venezuela, Bolivarian Republic of); Prometheus Program, Senescyt (Ecuador); Grupo Ecuatoriano para el Estudio Experimental y Teórico de Nanosistemas, GETNano, USFQ, N104-E, Quito (Ecuador); Escuela Politécnica Superior del Litoral, ESPOL, Guayaquil (Ecuador)

    2014-11-10

    Guided by the above motto (quotation), we review a broad range of issues lying at the foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in our everyday computational study of atoms and molecules, solids and nano-materials, and which lies at the heart of modern many-body computational technologies. The key goal is to demonstrate that there are definitely the ways to improve DFT. We start by considering DFT in the larger context provided by reduced density matrix theory (RDMT) and natural orbital functional theory (NOFT), and examine the implications that N-representability conditions on the second-order reduced density matrix (2-RDM) have not only on RDMT and NOFT but, also, by extension, on the functionals of DFT. This examination is timely in view of the fact that necessary and sufficient N-representability conditions on the 2-RDM have recently been attained. In the second place, we review some problems appearing in the original formulation of the first Hohenberg–Kohn theorem which is still a subject of some controversy. In this vein we recall Lieb’s comment on this proof and the extension to this proof given by Pino et al. (2009), and in this context examine the conditions that must be met in order that the one-to-one correspondence between ground-state densities and external potentials remains valid for finite subspaces (namely, the subspaces where all Kohn–Sham solutions are obtained in practical applications). We also consider the issue of whether the Kohn–Sham equations can be derived from basic principles or whether they are postulated. We examine this problem in relation to ab initio DFT. The possibility of postulating arbitrary Kohn–Sham-type equations, where the effective potential is by definition some arbitrary mixture of local and non-local terms, is discussed. We also deal with the issue of whether there exists a universal functional, or whether one should advocate instead the construction of problem

  1. Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions.

    Science.gov (United States)

    Li, Zhendong; Liu, Wenjian

    2016-06-14

    Compared with closed-shell systems, open-shell systems place three additional challenges to time-dependent density functional theory (TD-DFT) for electronically excited states: (a) the spin-contamination problem is a serious issue; (b) the exchange-correlation (XC) kernel may be numerically instable; and (c) the single-determinant description of open-shell ground states readily becomes energetically instable. Confined to flip-up single excitations, the spin-contamination problem can largely be avoided by using the spin-flip TD-DFT (SF-TD-DFT) formalism, provided that a noncollinear XC kernel is employed. As for the numerical instabilities associated with such a kernel, only an ad hoc scheme has been proposed so far, viz., the ALDA0 kernel, which amounts to setting the divergent components (arising from density gradients and kinetic energy density) simply to zero. The ground-state instability problem can effectively be avoided by introducing the Tamm-Dancoff approximation (TDA) to TD-DFT. Therefore, on a general basis, the SF-TDA/ALDA0 Ansatz is so far the only promising means within the TD-DFT framework for flip-up single excitations of open-shell systems. To assess systematically the performance of SF-TDA/ALDA0, in total 61 low-lying quartet excited states of the benchmark set of 11 small radicals [J. Chem. Theory Comput. 2016, 12, 238] are investigated with various XC functionals. Taking the MRCISD+Q (multireference configuration interaction with singles and doubles plus the Davidson correction) results as benchmark, it is found that the mean absolute errors of SF-TDA/ALDA0 with the SAOP (statistical averaging of model orbital potentials), global hybrid, and range-separated hybrid functionals are in the range of 0.2-0.4 eV. This is in line not only with the typical accuracy of TD-DFT for singlet and triplet excited states of closed-shell systems but also with the gross accuracy of spin-adapted TD-DFT for spin-conserving excited states of open-shell systems.

  2. Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Gaigong [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Lin, Lin, E-mail: linlin@math.berkeley.edu [Department of Mathematics, University of California, Berkeley, Berkeley, CA 94720 (United States); Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Hu, Wei, E-mail: whu@lbl.gov [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Yang, Chao, E-mail: cyang@lbl.gov [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Pask, John E., E-mail: pask1@llnl.gov [Physics Division, Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States)

    2017-04-15

    Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H{sub 2} and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.

  3. High-Order Ca(II)-Chloro Complexes in Mixed CaCl2-LiCl Aqueous Solution: Insights from Density Functional Theory and Molecular Dynamics Simulations.

    Science.gov (United States)

    Wang, Yu-Lin; Wang, Ying; Yi, Hai-Bo

    2016-07-21

    In this study, the structural characteristics of high-coordinated Ca-Cl complexes present in mixed CaCl2-LiCl aqueous solution were investigated using density functional theory (DFT) and molecular dynamics (MD) simulations. The DFT results show that [CaClx](2-x) (x = 4-6) clusters are quite unstable in the gas phase, but these clusters become metastable when hydration is considered. The MD simulations show that high-coordinated Ca-chloro complexes are possible transient species that exist for up to nanoseconds in concentrated (11.10 mol·kg(-1)) Cl(-) solution at 273 and 298 K. As the temperature increases to 423 K, these high-coordinated structures tend to disassociate and convert into smaller clusters and single free ions. The presence of high-order Ca-Cl species in concentrated LiCl solution can be attributed to their enhanced hydration shell and the inadequate hydration of ions. The probability of the [CaClx](2-x)aq (x = 4-6) species being present in concentrated LiCl solution decreases greatly with increasing temperature, which also indicates that the formation of the high-coordinated Ca-Cl structure is related to its hydration characteristics.

  4. Ferromagnetic dinuclear mixed-valence Mn(II)/Mn(III) complexes: building blocks for the higher nuclearity complexes. structure, magnetic properties, and density functional theory calculations.

    Science.gov (United States)

    Hänninen, Mikko M; Välivaara, Juha; Mota, Antonio J; Colacio, Enrique; Lloret, Francesc; Sillanpää, Reijo

    2013-02-18

    A series of six mixed-valence Mn(II)/Mn(III) dinuclear complexes were synthesized and characterized by X-ray diffraction. The reactivity of the complexes was surveyed, and structures of three additional trinuclear mixed-valence Mn(III)/Mn(II)/Mn(III) species were resolved. The magnetic properties of the complexes were studied in detail both experimentally and theoretically. All dinuclear complexes show ferromagnetic intramolecular interactions, which were justified on the basis of the electronic structures of the Mn(II) and Mn(III) ions. The large Mn(II)-O-Mn(III) bond angle and small distortion of the Mn(II) cation from the ideal square pyramidal geometry were shown to enhance the ferromagnetic interactions since these geometrical conditions seem to favor the orthogonal arrangement of the magnetic orbitals.

  5. A Unifying Theory of Biological Function.

    Science.gov (United States)

    van Hateren, J H

    2017-01-01

    A new theory that naturalizes biological function is explained and compared with earlier etiological and causal role theories. Etiological (or selected effects) theories explain functions from how they are caused over their evolutionary history. Causal role theories analyze how functional mechanisms serve the current capacities of their containing system. The new proposal unifies the key notions of both kinds of theories, but goes beyond them by explaining how functions in an organism can exist as factors with autonomous causal efficacy. The goal-directedness and normativity of functions exist in this strict sense as well. The theory depends on an internal physiological or neural process that mimics an organism's fitness, and modulates the organism's variability accordingly. The structure of the internal process can be subdivided into subprocesses that monitor specific functions in an organism. The theory matches well with each intuition on a previously published list of intuited ideas about biological functions, including intuitions that have posed difficulties for other theories.

  6. Logarithmic asymptotic behaviour of the renormalized G-convolution product in axiomatic quantum field theory II: Taylor rests of graded Weinberg functions

    International Nuclear Information System (INIS)

    Ducomet, B.

    1984-03-01

    We give a technical result necessary for a preceding paper on the logarithmic asymptotic behaviour (with respect to the external momenta, in the euclidean space) of the convolution product associated with a general graph, in quantum field theory [fr

  7. Function theory on symplectic manifolds

    CERN Document Server

    Polterovich, Leonid

    2014-01-01

    This is a book on symplectic topology, a rapidly developing field of mathematics which originated as a geometric tool for problems of classical mechanics. Since the 1980s, powerful methods such as Gromov's pseudo-holomorphic curves and Morse-Floer theory on loop spaces gave rise to the discovery of unexpected symplectic phenomena. The present book focuses on function spaces associated with a symplectic manifold. A number of recent advances show that these spaces exhibit intriguing properties and structures, giving rise to an alternative intuition and new tools in symplectic topology. The book provides an essentially self-contained introduction into these developments along with applications to symplectic topology, algebra and geometry of symplectomorphism groups, Hamiltonian dynamics and quantum mechanics. It will appeal to researchers and students from the graduate level onwards. I like the spirit of this book. It formulates concepts clearly and explains the relationship between them. The subject matter is i...

  8. Heterotic/Type-II duality and its field theory avatars

    International Nuclear Information System (INIS)

    Kiritsis, Elias

    1999-01-01

    In these lecture notes, I will describe heterotic/type-II duality in six and four dimensions. When supersymmetry is the maximal N=4 it will be shown that the duality reduces in the field theory limit to the Montonen-Olive duality of N=4 Super Yang-Mills theory. We will consider further compactifications of type II theory on Calabi-Yau manifolds. We will understand the physical meaning of geometric conifold singularities and the dynamics of conifold transitions. When the CY manifold is a K3 fibration we will argue that the type-II ground-state is dual to the heterotic theory compactified on K3xT 2 . This allows an exact computation of the low effective action. Taking the field theory limit, α ' →0, we will recover the Seiberg-Witten non-perturbative solution of N=2 gauge theory

  9. Theory of superfluidity of helium II near the lambda point

    International Nuclear Information System (INIS)

    Ginzburg, V.L.; Sobyanin, A.A.

    1982-01-01

    The present state of the Psi theory of superfluidity of helium II near the lambda point is reviewed. The basic assumptions underlying this theory and the limits of its applicability are discussed. The results of the solution of some problems in the framework of the theory are presented and compared with experimental data. The necessity and possibility of further comparison of the theory with experiment are emphasized

  10. Self-consistent-field method and τ-functional method on group manifold in soliton theory. II. Laurent coefficients of soliton solutions for sln and for sun

    International Nuclear Information System (INIS)

    Nishiyama, Seiya; Providencia, Joao da; Komatsu, Takao

    2007-01-01

    To go beyond perturbative method in terms of variables of collective motion, using infinite-dimensional fermions, we have aimed to construct the self-consistent-field (SCF) theory, i.e., time dependent Hartree-Fock theory on associative affine Kac-Moody algebras along the soliton theory. In this paper, toward such an ultimate goal we will reconstruct a theoretical frame for a υ (external parameter)-dependent SCF method to describe more precisely the dynamics on the infinite-dimensional fermion Fock space. An infinite-dimensional fermion operator is introduced through Laurent expansion of finite-dimensional fermion operators with respect to degrees of freedom of the fermions related to a υ-dependent and a Υ-periodic potential. As an illustration, we derive explicit expressions for the Laurent coefficients of soliton solutions for sl n and for su n on infinite-dimensional Grassmannian. The associative affine Kac-Moody algebras play a crucial role to determine the dynamics on the infinite-dimensional fermion Fock space

  11. Biophysics and the microscopic theory of He II

    International Nuclear Information System (INIS)

    Chela-Flores, J.; Ghassib, H.B.

    1985-08-01

    Bose-Einstein condensation and solitonic propagation have recently been shown to be intimately related in biosystems. From our previous demonstration of the existence of solitons in a dilute Bose gas we set out the basis for a full microscopic theory of He II. This is used to understand recent experiments in He II, which are in apparent contradiction. New experiments are suggested by the microscopic theory. (author)

  12. Density functional representation of quantum chemistry. II. Local quantum field theories of molecular matter in terms of the charge density operator do not work

    International Nuclear Information System (INIS)

    Primas, H.; Schleicher, M.

    1975-01-01

    A comprehensive review of the attempts to rephrase molecular quantum mechanics in terms of the particle density operator and the current density or phase density operator is given. All pertinent investigations which have come to attention suffer from severe mathematical inconsistencies and are not adequate to the few-body problem of quantum chemistry. The origin of the failure of these attempts is investigated, and it is shown that a realization of a local quantum field theory of molecular matter in terms of observables would presuppose the solution of many highly nontrivial mathematical problems

  13. Introduction to string and superstring theory II

    International Nuclear Information System (INIS)

    Peskin, M.E.

    1987-03-01

    Conformal field theory is reviewed, then conformal invariance is used to rederive the basic results on the embedding dimensionality for bosonic and fermionic strings. The spectrum of the bosonic and the computation of scattering amplitudes are discussed. The formalism used is extended to clarify the origin of Yang-Mills gauge invariance in the open bosonic string theory. The question of the general-coordinate gauge invariance of string theory is addressed, presenting two disparate viewpoints on this question. A brief introduction is then given of the reduction from the idealized string theory in 10 extended dimensions to more realistic solutions in which all but 4 of these dimensions are compactified. The state of knowledge about the space-time supersymmetry of the superstring from the covariant viewpoint is outlined. An approach for identifying possible 6-dimensional spaces which might represent the form of the compact dimensions is discussed, and the orbifold scheme of compactification is presented. 77 refs., 18 figs

  14. Introduction to string and superstring theory II

    Energy Technology Data Exchange (ETDEWEB)

    Peskin, M.E.

    1987-03-01

    Conformal field theory is reviewed, then conformal invariance is used to rederive the basic results on the embedding dimensionality for bosonic and fermionic strings. The spectrum of the bosonic and the computation of scattering amplitudes are discussed. The formalism used is extended to clarify the origin of Yang-Mills gauge invariance in the open bosonic string theory. The question of the general-coordinate gauge invariance of string theory is addressed, presenting two disparate viewpoints on this question. A brief introduction is then given of the reduction from the idealized string theory in 10 extended dimensions to more realistic solutions in which all but 4 of these dimensions are compactified. The state of knowledge about the space-time supersymmetry of the superstring from the covariant viewpoint is outlined. An approach for identifying possible 6-dimensional spaces which might represent the form of the compact dimensions is discussed, and the orbifold scheme of compactification is presented. 77 refs., 18 figs. (LEW)

  15. Psychologic theories in functional neurologic disorders.

    Science.gov (United States)

    Carson, A; Ludwig, L; Welch, K

    2016-01-01

    In this chapter we review key psychologic theories that have been mooted as possible explanations for the etiology of functional neurologic symptoms, conversion disorder, and hysteria. We cover Freudian psychoanalysis and later object relations and attachment theories, social theories, illness behavior, classic and operant conditioning, social learning theory, self-regulation theory, cognitive-behavioral theories, and mindfulness. Dissociation and modern cognitive neuroscience theories are covered in other chapters in this series and, although of central importance, are omitted from this chapter. Our aim is an overview with the emphasis on breadth of coverage rather than depth. © 2016 Elsevier B.V. All rights reserved.

  16. The use of perturbation theory in density-functional theory

    International Nuclear Information System (INIS)

    Goerling, A.

    1996-01-01

    Perturbation theory with respect to the electron-electron interaction leads to expressions for the exchange and correlation energies and potentials in terms of Kohn-Sham orbitals and Kohn-Sham eigenvalues. An exact open-quote exchange-only close-quote procedure for solids is introduced. Results for several semiconductors are presented. Perturbation theory expansions for the hardness of molecules and the bad gap of solids are given. Density-functional exchange and correlation energies for excited states are defined and a perturbation theory based Kohn-Sham formalism to treat excited states within density-functional theory is introduced

  17. Lagrangian intersection Floer theory anomaly and obstruction, part II

    CERN Document Server

    Fukaya, Kenji; Ohta, Hiroshi; Ono, Kaoru

    2009-01-01

    This is a two-volume series research monograph on the general Lagrangian Floer theory and on the accompanying homological algebra of filtered A_\\infty-algebras. This book provides the most important step towards a rigorous foundation of the Fukaya category in general context. In Volume I, general deformation theory of the Floer cohomology is developed in both algebraic and geometric contexts. An essentially self-contained homotopy theory of filtered A_\\infty algebras and A_\\infty bimodules and applications of their obstruction-deformation theory to the Lagrangian Floer theory are presented. Volume II contains detailed studies of two of the main points of the foundation of the theory: transversality and orientation. The study of transversality is based on the virtual fundamental chain techniques (the theory of Kuranishi structures and their multisections) and chain level intersection theories. A detailed analysis comparing the orientations of the moduli spaces and their fiber products is carried out. A self-co...

  18. Density functional theory, natural bond orbital and quantum theory of ...

    Indian Academy of Sciences (India)

    Density functional theory, natural bond orbital and quantum theory of atoms in molecule analyses on the hydrogen bonding interactions in tryptophan-water complexes. XIQIAN NIU, ZHENGGUO HUANG. ∗. , LINGLING MA, TINGTING SHEN and LINGFEI GUO. Tianjin Key Laboratory of Structure and Performance for ...

  19. Density functional theory in quantum chemistry

    CERN Document Server

    Tsuneda, Takao

    2014-01-01

    This book examines density functional theory based on the foundation of quantum chemistry. Unconventional in approach, it reviews basic concepts, then describes the physical meanings of state-of-the-art exchange-correlation functionals and their corrections.

  20. A Safari Through Density Functional Theory

    Science.gov (United States)

    Dreizler, Reiner M.; Lüdde, Cora S.

    Density functional theory is widely used to treat quantum many body problems in many areas of physics and related fields. A brief survey of this method covering foundations, functionals and applications is presented here.

  1. Time dependent-density functional theory (TD-DFT) and experimental studies of UV-Visible spectra and cyclic voltammetry for Cu(II) complex with Et2DTC

    Science.gov (United States)

    Valle, Eliana Maira A.; Maltarollo, Vinicius Gonçalves; Almeida, Michell O.; Honorio, Kathia Maria; dos Santos, Mauro Coelho; Cerchiaro, Giselle

    2018-04-01

    In this work, we studied the complexation mode between copper(II) ion and the specific ligand investigated as carriers of metals though biological membranes, diethyldithiocarbamate (Et2DTC). It is important to understand how this occurs because it is an important intracellular chelator with potential therapeutic applications. Theoretical and experimental UV visible studies were performed to investigate the complexation mode between copper and the ligand. Electrochemical studies were also performed to complement the spectroscopic analyses. According to the theoretical calculations, using TD-DFT (Time dependent density functional theory), with B3LYP functional and DGDVZP basis set, implemented in Gaussian 03 package, it was observed that the formation of the complex [Cu(Et2DTC)2] is favorable with higher electron density over the sulfur atoms of the ligand. UV/Vis spectra have a charge transfer band at 450 nm, with the DMSO-d6 band shift from 800 to 650 nm. The electrochemical experiments showed the formation of a new redox process, referring to the complex, where the reduction peak potential of copper is displaced to less positive region. Therefore, the results obtained from this study give important insights on possible mechanisms involved in several biological processes related to the studied system.

  2. A Density Functional Theory Study

    KAUST Repository

    Lim, XiaoZhi

    2011-12-11

    Complexes with pincer ligand moieties have garnered much attention in the past few decades. They have been shown to be highly active catalysts in several known transition metal-catalyzed organic reactions as well as some unprecedented organic transformations. At the same time, the use of computational organometallic chemistry to aid in the understanding of the mechanisms in organometallic catalysis for the development of improved catalysts is on the rise. While it was common in earlier studies to reduce computational cost by truncating donor group substituents on complexes such as tertbutyl or isopropyl groups to hydrogen or methyl groups, recent advancements in the processing capabilities of computer clusters and codes have streamlined the time required for calculations. As the full modeling of complexes become increasingly popular, a commonly overlooked aspect, especially in the case of complexes bearing isopropyl substituents, is the conformational analysis of complexes. Isopropyl groups generate a different conformer with each 120 ° rotation (rotamer), and it has been found that each rotamer typically resides in its own potential energy well in density functional theory studies. As a result, it can be challenging to select the most appropriate structure for a theoretical study, as the adjustment of isopropyl substituents from a higher-energy rotamer to the lowest-energy rotamer usually does not occur during structure optimization. In this report, the influence of the arrangement of isopropyl substituents in pincer complexes on calculated complex structure energies as well as a case study on the mechanism of the isomerization of an iPrPCP-Fe complex is covered. It was found that as many as 324 rotamers can be generated for a single complex, as in the case of an iPrPCP-Ni formato complex, with the energy difference between the global minimum and the highest local minimum being as large as 16.5 kcalmol-1. In the isomerization of a iPrPCP-Fe complex, it was found

  3. Quantum theory of the nonconservative system II

    International Nuclear Information System (INIS)

    Yeon, K.H.

    1984-01-01

    Utilizing the propagator for a damped harmonic oscillator in nonconservative system, we show the corresponding wave function, energy expectation value, transition amplitude and uncertainty relation. (Author)

  4. Defects and diffusion, theory & simulation II

    CERN Document Server

    Fisher, David J

    2010-01-01

    This second volume in a new series covering entirely general results in the fields of defects and diffusion includes 356 abstracts of papers which appeared between the end of 2009 and the end of 2010. As well as the abstracts, the volume includes original papers on theory/simulation, semiconductors and metals: ""Predicting Diffusion Coefficients from First Principles ..."" (Mantina, Chen & Liu), ""Gouge Assessment for Pipes ..."" (Meliani, Pluvinage & Capelle), ""Simulation of the Impact Behaviour of ... Hollow Sphere Structures"" (Ferrano, Speich, Rimkus, Merkel & Öchsner), ""Elastic-Plastic

  5. Functional determinants in gauge theory and string theory

    International Nuclear Information System (INIS)

    Della Pietra, V.J.

    1988-01-01

    Determinants arise whenever Gaussian functional integrals are evaluated. As a result, they are pervasive in physics. In this thesis the author studied, in a mathematically precise fashion, some questions concerning functional determinants in Quantum Field Theory and String Theory. The emphasis is on deriving explicit general identities which can be applied to physical problems. In Chapters 1-3, he studies determinants of families of Weyl operators on compact manifolds. The motivation for this work comes from Chiral Gauge Theory. In a theory containing chiral Fermions coupled to Bosons y, a partial integration in the functional integral over the Fermi fields yields terms involving determinants of Weyl operators ∂y. In Chapter 4 he turns his attention to a problem in String Theory. In the Polyakov formulation of string perturbation theory, the partition function and scattering amplitudes are calculated as sums of contributions from different world sheet topologies. The contribution from surfaces of a particular topology is given by a functional integral, which, after gauge-fixing, can be expressed as an integral of a certain measure over an appropriate moduli space. For an arbitrary finite group acting on a compact manifold, he defines an analytic torsion for the invariant subcomplex of the de Rham complex, generalizing the definition given by Ray and Singer in the absence of a group action. Motivated by the work of Quillen, he uses this torsion to define a natural norm on the determinant line of the invariant cohomology

  6. Geometric function theory in higher dimension

    CERN Document Server

    2017-01-01

    The book collects the most relevant outcomes from the INdAM Workshop “Geometric Function Theory in Higher Dimension” held in Cortona on September 5-9, 2016. The Workshop was mainly devoted to discussions of basic open problems in the area, and this volume follows the same line. In particular, it offers a selection of original contributions on Loewner theory in one and higher dimensions, semigroups theory, iteration theory and related topics. Written by experts in geometric function theory in one and several complex variables, it focuses on new research frontiers in this area and on challenging open problems. The book is intended for graduate students and researchers working in complex analysis, several complex variables and geometric function theory.

  7. Syntheses, X-ray structures, solid state high-field electron paramagnetic resonance, and density-functional theory investigations on chloro and aqua Mn(II) mononuclear complexes with amino-pyridine pentadentate ligands.

    Science.gov (United States)

    Hureau, Christelle; Groni, Sihem; Guillot, Régis; Blondin, Geneviève; Duboc, Carole; Anxolabéhère-Mallart, Elodie

    2008-10-20

    The two pentadentate amino-pyridine ligands L5(2) and L5(3) (L5(2) and L5(3) stand for the N-methyl-N,N',N'-tris(2-pyridylmethyl)ethane-1,2-diamine and the N-methyl-N,N',N'-tris(2-pyridylmethyl)propane-1,3-diamine, respectively) were used to synthesize four mononuclear Mn(II) complexes, namely [(L5(2))MnCl](PF6) (1(PF6)), [(L5(3))MnCl](PF6) (2(PF6)), [(L5(2))Mn(OH2)](BPh4)2 (3(BPh4)2), and [(L5(3))Mn(OH2)](BPh4)2 (4(BPh4)2). The X-ray diffraction studies revealed different configurations for the ligand L5(n) (n = 2, 3) depending on the sixth exogenous ligand and/or the counterion. Solid state high-field electron paramagnetic resonance spectra were recorded on complexes 1-4 as on previously described mononuclear Mn(II) systems with tetra- or hexadentate amino-pyridine ligands. Positive and negative axial zero-field splitting (ZFS) parameters D were determined whose absolute values ranged from 0.090 to 0.180 cm(-1). Density-functional theory calculations were performed unraveling that, in contrast with chloro systems, the spin-spin and spin-orbit coupling contributions to the D-parameter are comparable for mixed N,O-coordination sphere complexes.

  8. Dictionary criticism and lexicographical function theory

    DEFF Research Database (Denmark)

    Tarp, Sven

    2017-01-01

    This contribution discusses dictionary criticism in the light of the function theory. It starts analyzing the objective of dictionary criticism and lists eight of the most important purposes with which criticism has been made by supporters of the function theory. It then discusses the two main...... types of dictionary criticism, namely criticism of other authors’ dictionaries and self-criticism of one’s own dictionaries. Based on this discussion, it proceeds to a definition of the concept of dictionary criticism which is above all considered a theory-based activity, the outcome of which may...... by the supporters of the function theory, and the way it could be presented in order to create debate. Finally, the contribution indicates the important role dictionary criticism has had in the development of the function theory and endorses an open and critical discussion culture within lexicography....

  9. Early Tests of Piagetian Theory Through World War II.

    Science.gov (United States)

    Beins, Bernard C

    2016-01-01

    Psychologists recognized the importance of Jean Piaget's theory from its inception. Within a year of the appearance of his first book translated into English, The Language and Thought of the Child (J. Piaget, 1926) , it had been reviewed and welcomed; shortly thereafter, psychologists began testing the tenets of the theory empirically. The author traces the empirical testing of his theory in the 2 decades following publication of his initial book. A review of the published literature through the World War II era reveals that the research resulted in consistent failure to support the theoretical mechanisms that Piaget proposed. Nonetheless, the theory ultimately gained traction to become the bedrock of developmental psychology. Reasons for its persistence may include a possible lack of awareness by psychologists about the lack of empirical support, its breadth and complexity, and a lack of a viable alternate theory. As a result, the theory still exerts influence in psychology even though its dominance has diminished.

  10. Orbifolds of M-theory and type II string theories in two dimensions

    International Nuclear Information System (INIS)

    Roy, S.

    1997-01-01

    We consider several orbifold compactifications of M-theory and theircorresponding type II duals in two space-time dimensions. In particular, we show that while the orbifold compactification of M-theory on T 9 /J 9 is dual to the orbifold compactification of type IIB string theory on T 8 /I 8 , the same orbifold T 8 /I 8 of type IIA string theory is dual to M-theory compactified on a smooth product manifold K3 x T 5 . Similarly, while the orbifold compactification of M-theory on (K3 x T 5 )/σ. J 5 is dual to the orbifold compactification of type IIB string theory on (K3 x T 4 )/σ.I 4 , the same orbifold of type IIA string theory is dual to the orbifold T 4 x (K3 x S 1 )/σ.J 1 of M-theory. The spectrum of various orbifold compactifications of M-theory and type II string theories on both sides are compared giving evidence in favor of these duality conjectures. We also comment on a connection between the Dasgupta-Mukhi-Witten conjecture and the Dabholkar-Park-Sen conjecture for the six-dimensional orbifold models of type IIB string theory and M-theory. (orig.)

  11. Functional architecture of photosystem II supercomplexes

    NARCIS (Netherlands)

    Caffarri, S.; Kouril, R.; Kereiche, S.; Boekema, E.J.; Croce, R.

    2009-01-01

    Photosystem II (PSII) is a large multiprotein complex, which catalyses water splitting and plastoquinone reduction necessary to transform sunlight into chemical energy. Detailed functional and structural studies of the complex from higher plants have been hampered by the impossibility to purify it

  12. Functional analysis, spectral theory, and applications

    CERN Document Server

    Einsiedler, Manfred

    2017-01-01

    This textbook provides a careful treatment of functional analysis and some of its applications in analysis, number theory, and ergodic theory. In addition to discussing core material in functional analysis, the authors cover more recent and advanced topics, including Weyl’s law for eigenfunctions of the Laplace operator, amenability and property (T), the measurable functional calculus, spectral theory for unbounded operators, and an account of Tao’s approach to the prime number theorem using Banach algebras. The book further contains numerous examples and exercises, making it suitable for both lecture courses and self-study. Functional Analysis, Spectral Theory, and Applications is aimed at postgraduate and advanced undergraduate students with some background in analysis and algebra, but will also appeal to everyone with an interest in seeing how functional analysis can be applied to other parts of mathematics.

  13. Relational quadrilateralland II: The Quantum Theory

    Science.gov (United States)

    Anderson, Edward; Kneller, Sophie

    2014-04-01

    We provide the quantum treatment of the relational quadrilateral. The underlying reduced configuration spaces are ℂℙ2 and the cone over this. We consider exact free and isotropic HO potential cases and perturbations about these. Moreover, our purely relational kinematical quantization is distinct from the usual one for ℂℙ2, which turns out to carry absolutist connotations instead. Thus, this paper is the first to note absolute-versus-relational motion distinctions at the kinematical rather than dynamical level. It is also an example of value to the discussion of kinematical quantization along the lines of Isham, 1984. The relational quadrilateral is the simplest RPM whose mathematics is not standard in atomic physics (the triangle and four particles on a line are both based on 𝕊2 and ℝ3 mathematics). It is far more typical of the general quantum relational N-a-gon than the previously studied case of the relational triangle. We consider useful integrals as regards perturbation theory and the peaking interpretation of quantum cosmology. We subsequently consider problem of time (PoT) applications of this: quantum Kuchař beables, the Machian version of the semiclassical approach and the timeless naïve Schrödinger interpretation. These go toward extending the combined Machian semiclassical-Histories-Timeless Approach of [Int. J. Mod. Phys. D23 (2014) 1450014] to the case of the quadrilateral, which will be treated in subsequent papers.

  14. Measure theory and fine properties of functions

    CERN Document Server

    Evans, Lawrence Craig

    2015-01-01

    Measure Theory and Fine Properties of Functions, Revised Edition provides a detailed examination of the central assertions of measure theory in n-dimensional Euclidean space. The book emphasizes the roles of Hausdorff measure and capacity in characterizing the fine properties of sets and functions. Topics covered include a quick review of abstract measure theory, theorems and differentiation in ℝn, Hausdorff measures, area and coarea formulas for Lipschitz mappings and related change-of-variable formulas, and Sobolev functions as well as functions of bounded variation.The text provides complete proofs of many key results omitted from other books, including Besicovitch's covering theorem, Rademacher's theorem (on the differentiability a.e. of Lipschitz functions), area and coarea formulas, the precise structure of Sobolev and BV functions, the precise structure of sets of finite perimeter, and Aleksandrov's theorem (on the twice differentiability a.e. of convex functions).This revised edition includes countl...

  15. The implicit function theorem history, theory, and applications

    CERN Document Server

    Krantz, Steven G

    2003-01-01

    The implicit function theorem is part of the bedrock of mathematics analysis and geometry. Finding its genesis in eighteenth century studies of real analytic functions and mechanics, the implicit and inverse function theorems have now blossomed into powerful tools in the theories of partial differential equations, differential geometry, and geometric analysis. There are many different forms of the implicit function theorem, including (i) the classical formulation for Ck functions, (ii) formulations in other function spaces, (iii) formulations for non-smooth function, (iv) formulations for functions with degenerate Jacobian. Particularly powerful implicit function theorems, such as the Nash-Moser theorem, have been developed for specific applications (e.g., the imbedding of Riemannian manifolds). All of these topics, and many more, are treated in the present volume. The history of the implicit function theorem is a lively and complex store, and intimately bound up with the development of fundamental ideas in a...

  16. Discrete state perturbation theory via Green's functions

    International Nuclear Information System (INIS)

    Rubinson, W.

    1975-01-01

    The exposition of stationary-state perturbation theory via the Green's function method in Goldberger and Watson's Collision Theory is reworked in a way that makes explicit its mathematical basis. It is stressed that the theory consists of the construction of, and manipulations on, a mathematical identity. The perturbation series fall out of the identity almost immediately. The logical status of the method is commented on

  17. Explaining Biological Functionality: Is Control Theory Enough ...

    African Journals Online (AJOL)

    I argue that the etiological approach, as understood in terms of control theory, suffers from a problem of symmetry, by which function can equally well be placed in the environment as in the organism. Focusing on the autonomy view, I note that it can be understood to some degree in terms of control theory in its version called ...

  18. Density functional theory and parallel processing

    International Nuclear Information System (INIS)

    Ward, R.C.; Geist, G.A.; Butler, W.H.

    1987-01-01

    The authors demonstrate a method for obtaining the ground state energies and charge densities of a system of atoms described within density functional theory using simulated annealing on a parallel computer

  19. Elliptic hypergeometric functions and the representation theory

    International Nuclear Information System (INIS)

    Spiridonov, V.P.

    2011-01-01

    Full text: (author)Elliptic hypergeometric functions were discovered around ten years ago. They represent the top level known generalization of the Euler beta integral and Euler-Gauss 2 F 1 hypergeometric function. In general form they are defined by contour integrals involving elliptic gamma functions. We outline the structure of the simplest examples of such functions and discuss their relations to the representation theory of the classical Lie groups and their various deformations. In one of the constructions elliptic hypergeometric integrals describe purely group-theoretical objects having the physical meaning of superconformal indices of four-dimensional supersymmetric gauge field theories

  20. Quantal density functional theory. 2. ed.

    International Nuclear Information System (INIS)

    Sahni, Viraht

    2016-01-01

    This book is on quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter. The time-independent QDFT constitutes a special case. The 2 nd edition describes the further development of the theory, and extends it to include the presence of an external magnetostatic field. The theory is based on the 'quantal Newtonian' second and first laws for the individual electron. These laws are in terms of 'classical' fields that pervade all space, and their quantal sources. The fields are separately representative of the electron correlations that must be accounted for in local potential theory. Recent developments show that irrespective of the type of external field the electrons are subject to, the only correlations beyond those due to the Pauli exclusion principle and Coulomb repulsion that need be considered are solely of the correlation-kinetic effects. Foundational to QDFT, the book describes Schroedinger theory from the new perspective of the single electron in terms of the 'quantal Newtonian' laws. Hohenberg-Kohn density functional theory (DFT), new understandings of the theory and its extension to the presence of an external uniform magnetostatic field are described. The physical interpretation via QDFT, in terms of electron correlations, of Kohn-Sham DFT, approximations to it and Slater theory are provided.

  1. Quantal density functional theory. 2. ed.

    Energy Technology Data Exchange (ETDEWEB)

    Sahni, Viraht

    2016-07-01

    This book is on quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter. The time-independent QDFT constitutes a special case. The 2{sup nd} edition describes the further development of the theory, and extends it to include the presence of an external magnetostatic field. The theory is based on the 'quantal Newtonian' second and first laws for the individual electron. These laws are in terms of 'classical' fields that pervade all space, and their quantal sources. The fields are separately representative of the electron correlations that must be accounted for in local potential theory. Recent developments show that irrespective of the type of external field the electrons are subject to, the only correlations beyond those due to the Pauli exclusion principle and Coulomb repulsion that need be considered are solely of the correlation-kinetic effects. Foundational to QDFT, the book describes Schroedinger theory from the new perspective of the single electron in terms of the 'quantal Newtonian' laws. Hohenberg-Kohn density functional theory (DFT), new understandings of the theory and its extension to the presence of an external uniform magnetostatic field are described. The physical interpretation via QDFT, in terms of electron correlations, of Kohn-Sham DFT, approximations to it and Slater theory are provided.

  2. Semiclassical theory for the nuclear response function

    International Nuclear Information System (INIS)

    Stroth, U.

    1986-01-01

    In the first part of this thesis it was demonstrated how on a semiclassical base a RPA theory is developed and applied to electron scattering. It was shown in which fields of nuclear physics this semiclassical theory can be applied and how it is to be understood. In this connection we dedicated an extensive discussion to the Fermi gas model. From the free response function we calculated the RPA response with a finite-range residual interaction which we completely antisymmetrize. In the second part of this thesis we studied with our theory (e,e') data for the separated response functions. (orig./HSI) [de

  3. A nonlinear theory of generalized functions

    CERN Document Server

    1990-01-01

    This book provides a simple introduction to a nonlinear theory of generalized functions introduced by J.F. Colombeau, which gives a meaning to any multiplication of distributions. This theory extends from pure mathematics (it presents a faithful generalization of the classical theory of C? functions and provides a synthesis of most existing multiplications of distributions) to physics (it permits the resolution of ambiguities that appear in products of distributions), passing through the theory of partial differential equations both from the theoretical viewpoint (it furnishes a concept of weak solution of pde's leading to existence-uniqueness results in many cases where no distributional solution exists) and the numerical viewpoint (it introduces new and efficient methods developed recently in elastoplasticity, hydrodynamics and acoustics). This text presents basic concepts and results which until now were only published in article form. It is in- tended for mathematicians but, since the theory and applicati...

  4. Magnetic fields and density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Salsbury Jr., Freddie [Univ. of California, Berkeley, CA (United States)

    1999-02-01

    A major focus of this dissertation is the development of functionals for the magnetic susceptibility and the chemical shielding within the context of magnetic field density functional theory (BDFT). These functionals depend on the electron density in the absence of the field, which is unlike any other treatment of these responses. There have been several advances made within this theory. The first of which is the development of local density functionals for chemical shieldings and magnetic susceptibilities. There are the first such functionals ever proposed. These parameters have been studied by constructing functionals for the current density and then using the Biot-Savart equations to obtain the responses. In order to examine the advantages and disadvantages of the local functionals, they were tested numerically on some small molecules.

  5. Magnetic fields and density functional theory

    International Nuclear Information System (INIS)

    Salsbury, Freddie Jr.

    1999-01-01

    A major focus of this dissertation is the development of functionals for the magnetic susceptibility and the chemical shielding within the context of magnetic field density functional theory (BDFT). These functionals depend on the electron density in the absence of the field, which is unlike any other treatment of these responses. There have been several advances made within this theory. The first of which is the development of local density functionals for chemical shieldings and magnetic susceptibilities. There are the first such functionals ever proposed. These parameters have been studied by constructing functionals for the current density and then using the Biot-Savart equations to obtain the responses. In order to examine the advantages and disadvantages of the local functionals, they were tested numerically on some small molecules

  6. Functional Requirements and the Theory of Action.

    Science.gov (United States)

    Hills, R. Jean

    1982-01-01

    Responding to Willower's earlier questioning of the concept of systems' functional requirements, the author outlines the Parsonian theory of action, discussing action systems' components (values, norms, organizations, and facilities) and their functional imperatives or requirements (pattern maintenance, integration, goal attainment, and…

  7. 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 ...

  8. Exotic dual of type II double field theory

    Directory of Open Access Journals (Sweden)

    Eric A. Bergshoeff

    2017-04-01

    Full Text Available We perform an exotic dualization of the Ramond–Ramond fields in type II double field theory, in which they are encoded in a Majorana–Weyl spinor of O(D,D. Starting from a first-order master action, the dual theory in terms of a tensor–spinor of O(D,D is determined. This tensor–spinor is subject to an exotic version of the (self-duality constraint needed for a democratic formulation. We show that in components, reducing O(D,D to GL(D, one obtains the expected exotically dual theory in terms of mixed Young tableaux fields. To this end, we generalize exotic dualizations to self-dual fields, such as the 4-form in type IIB string theory.

  9. Theory of electron cyclotron heating in the Constance II experiment

    International Nuclear Information System (INIS)

    Mauel, M.E.

    1981-03-01

    The bounce-averaged quasi-linear equation for a non-relativistic mirror-confined plasma interacting with electromagnetic waves is derived for use in the study of ECRH of the Constance II mirror experiment. The derivations follows the more formal examples given by Berk for electrostatic waves and Bernstein and Baxter for relativistic plasmas. The validity of the theory is discussed by examining individual particle orbits in an EM field. The local dispersion relation is found while deriving a self-consistent WKB theory which can be used to estimate the power transferred from the launching horn to the plasma

  10. Excited-state density functional theory

    International Nuclear Information System (INIS)

    Harbola, Manoj K; Hemanadhan, M; Shamim, Md; Samal, P

    2012-01-01

    Starting with a brief introduction to excited-state density functional theory, we present our method of constructing modified local density approximated (MLDA) energy functionals for the excited states. We show that these functionals give accurate results for kinetic energy and exchange energy compared to the ground state LDA functionals. Further, with the inclusion of GGA correction, highly accurate total energies for excited states are obtained. We conclude with a brief discussion on the further direction of research that include the construction of correlation energy functional and exchange potential for excited states.

  11. Spectral theory and nonlinear functional analysis

    CERN Document Server

    Lopez-Gomez, Julian

    2001-01-01

    This Research Note addresses several pivotal problems in spectral theory and nonlinear functional analysis in connection with the analysis of the structure of the set of zeroes of a general class of nonlinear operators. It features the construction of an optimal algebraic/analytic invariant for calculating the Leray-Schauder degree, new methods for solving nonlinear equations in Banach spaces, and general properties of components of solutions sets presented with minimal use of topological tools. The author also gives several applications of the abstract theory to reaction diffusion equations and systems.The results presented cover a thirty-year period and include recent, unpublished findings of the author and his coworkers. Appealing to a broad audience, Spectral Theory and Nonlinear Functional Analysis contains many important contributions to linear algebra, linear and nonlinear functional analysis, and topology and opens the door for further advances.

  12. Multicomponent density functional theory embedding formulation

    Energy Technology Data Exchange (ETDEWEB)

    Culpitt, Tanner; Brorsen, Kurt R.; Pak, Michael V.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Ave, Urbana, Illinois 61801 (United States)

    2016-07-28

    Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density is separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF{sup −} molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.

  13. Invariant functionals in higher-spin theory

    Directory of Open Access Journals (Sweden)

    M.A. Vasiliev

    2017-03-01

    Full Text Available A new construction for gauge invariant functionals in the nonlinear higher-spin theory is proposed. Being supported by differential forms closed by virtue of the higher-spin equations, invariant functionals are associated with central elements of the higher-spin algebra. In the on-shell AdS4 higher-spin theory we identify a four-form conjectured to represent the generating functional for 3d boundary correlators and a two-form argued to support charges for black hole solutions. Two actions for 3d boundary conformal higher-spin theory are associated with the two parity-invariant higher-spin models in AdS4. The peculiarity of the spinorial formulation of the on-shell AdS3 higher-spin theory, where the invariant functional is supported by a two-form, is conjectured to be related to the holomorphic factorization at the boundary. The nonlinear part of the star-product function F⁎(B(x in the higher-spin equations is argued to lead to divergencies in the boundary limit representing singularities at coinciding boundary space–time points of the factors of B(x, which can be regularized by the point splitting. An interpretation of the RG flow in terms of proposed construction is briefly discussed.

  14. Foundations of free noncommutative function theory

    CERN Document Server

    Kaliuzhnyi-Verbovetskyi, Dmitry S

    2014-01-01

    In this book the authors develop a theory of free noncommutative functions, in both algebraic and analytic settings. Such functions are defined as mappings from square matrices of all sizes over a module (in particular, a vector space) to square matrices over another module, which respect the size, direct sums, and similarities of matrices. Examples include, but are not limited to, noncommutative polynomials, power series, and rational expressions. Motivation and inspiration for using the theory of free noncommutative functions often comes from free probability. An important application area is "dimensionless" matrix inequalities; these arise, e.g., in various optimization problems of system engineering. Among other related areas are those of polynomial identities in rings, formal languages and finite automata, quasideterminants, noncommutative symmetric functions, operator spaces and operator algebras, and quantum control.

  15. Teaching Density Functional Theory Through Experiential Learning

    International Nuclear Information System (INIS)

    Narasimhan, Shobhana

    2015-01-01

    Today, quantum mechanical density functional theory is often the method of choice for performing accurate calculations on atomic, molecular and condensed matter systems. Here, I share some of my experiences in teaching the necessary basics of solid state physics, as well as the theory and practice of density functional theory, in a number of workshops held in developing countries over the past two decades. I discuss the advantages of supplementing the usual mathematically formal teaching methods, characteristic of graduate courses, with the use of visual imagery and analogies. I also describe a successful experiment we carried out, which resulted in a joint publication co-authored by 67 lecturers and students participating in a summer school. (paper)

  16. Poincare and the Theory of Automorphic Functions

    Indian Academy of Sciences (India)

    tions; see Box 1) set off the process of crystallisation of the theory of automorphic ... tions became popular and many new examples, automorphic functions, were ... The Mobius transformations on H are nothing but the action of the group 5L(2, ...

  17. Density functional theory of polydisperse fluid interfaces

    International Nuclear Information System (INIS)

    Baus, M.; Bellier-Castella, L.; Xu, H.

    2002-01-01

    Most colloids usually exhibit one or several polydispersities. A natural framework for the theoretical description of polydisperse systems is provided by the extension of density functional theory to 'continuous' mixtures. This will be illustrated here by the study of both the bulk and interfacial properties of a simple van der Waals model for a polydisperse colloidal fluid. (author)

  18. Chemical hardness and density functional theory

    Indian Academy of Sciences (India)

    Unknown

    RALPH G PEARSON. Chemistry Department, University of California, Santa Barbara, CA 93106, USA. Abstract. The concept of chemical hardness is reviewed from a personal point of view. Keywords. Hardness; softness; hard & soft acids bases (HSAB); principle of maximum hardness. (PMH) density functional theory (DFT) ...

  19. Some Functional Equations Originating from Number Theory

    Indian Academy of Sciences (India)

    We will introduce new functional equations (3) and (4) which are strongly related to well-known formulae (1) and (2) of number theory, and investigate the solutions of the equations. Moreover, we will also study some stability problems of those equations.

  20. The functional theory of counterfactual thinking

    NARCIS (Netherlands)

    Epstude, Kai; Roese, Neal J.

    Counterfactuals are thoughts about alternatives to past events, that is, thoughts of what might have been. This article provides an updated account of the functional theory of counterfactual thinking, suggesting that such thoughts are best explained in terms of their role in behavior regulation and

  1. On Theories of Superalgebras of Differentiable Functions

    NARCIS (Netherlands)

    Carchedi, D.J.; Roytenberg, D.

    2013-01-01

    This is the first in a series of papers laying the foundations for a differential graded approach to derived differential geometry (and other geometries in characteristic zero). In this paper, we study theories of supercommutative algebras for which infinitely differentiable functions can be

  2. Thermodynamic Green functions in theory of superconductivity

    Directory of Open Access Journals (Sweden)

    N.M.Plakida

    2006-01-01

    Full Text Available A general theory of superconductivity is formulated within the thermodynamic Green function method for various types of pairing mediated by phonons, spin fluctuations, and strong Coulomb correlations in the Hubbard and t-J models. A rigorous Dyson equation for matrix Green functions is derived in terms of a self-energy as a many-particle Green function. By applying the noncrossing approximation for the self-energy, a closed self-consistent system of equations is obtained, similar to the conventional Eliashberg equations. A brief discussion of superconductivity mediated by kinematic interaction with an estimation of a superconducting transition temperature in the Hubbard model is given.

  3. Inclusion of Dispersion Effects in Density Functional Theory

    DEFF Research Database (Denmark)

    Møgelhøj, Andreas

    on fitting to high-level ab initio and experimental results. The fitting scheme, based on Baysian theory, focuses on the three aspects: a) model space, b) datasets, and c) model selection. The model space consists of a flexible expansion of the exchange enhancement factor in the generalized gradient......In this thesis, applications and development will be presented within the field of van der Waals interactions in density functional theory. The thesis is based on the three projects: i) van der Waals interactions effect on the structure of liquid water at ambient conditions, ii) development......-range van der Waals interactions is essential to describe the adsorption/desorption process and commonly used generalized gradient approximation functionals are seen to be incapable of this....

  4. Type II Superstring Field Theory: Geometric Approach and Operadic Description

    CERN Document Server

    Jurco, Branislav

    2013-01-01

    We outline the construction of type II superstring field theory leading to a geometric and algebraic BV master equation, analogous to Zwiebach's construction for the bosonic string. The construction uses the small Hilbert space. Elementary vertices of the non-polynomial action are described with the help of a properly formulated minimal area problem. They give rise to an infinite tower of superstring field products defining a $\\mathcal{N}=1$ generalization of a loop homotopy Lie algebra, the genus zero part generalizing a homotopy Lie algebra. Finally, we give an operadic interpretation of the construction.

  5. Handbook of functional equations stability theory

    CERN Document Server

    2014-01-01

    This  handbook consists of seventeen chapters written by eminent scientists from the international mathematical community, who present important research works in the field of mathematical analysis and related subjects, particularly in the Ulam stability theory of functional equations. The book provides an insight into a large domain of research with emphasis to the discussion of several theories, methods and problems in approximation theory, analytic inequalities, functional analysis, computational algebra and applications.                           The notion of stability of functional equations has its origins with S. M. Ulam, who posed the fundamental problem for approximate homomorphisms in 1940 and with D. H. Hyers, Th. M. Rassias, who provided the first significant solutions for additive and linear mappings in 1941 and 1978, respectively. During the last decade the notion of stability of functional equations has evolved into a very active domain of mathematical research with...

  6. Rational Density Functional Selection Using Game Theory.

    Science.gov (United States)

    McAnanama-Brereton, Suzanne; Waller, Mark P

    2018-01-22

    Theoretical chemistry has a paradox of choice due to the availability of a myriad of density functionals and basis sets. Traditionally, a particular density functional is chosen on the basis of the level of user expertise (i.e., subjective experiences). Herein we circumvent the user-centric selection procedure by describing a novel approach for objectively selecting a particular functional for a given application. We achieve this by employing game theory to identify optimal functional/basis set combinations. A three-player (accuracy, complexity, and similarity) game is devised, through which Nash equilibrium solutions can be obtained. This approach has the advantage that results can be systematically improved by enlarging the underlying knowledge base, and the deterministic selection procedure mathematically justifies the density functional and basis set selections.

  7. Towards a comprehensive theory for He II: II. A temperature-dependent field-theoretic approach

    International Nuclear Information System (INIS)

    Chela-Flores, J.; Ghassib, H.B.

    1982-09-01

    New experimental aspects of He II are used as a guide towards a comprehensive theory in which non-zero temperature U(1) and SU(2) gauge fields are incorporated into a gauge hierarchy of effective Lagrangians. We conjecture that an SU(n) gauge-theoretic description of the superfluidity of 4 He may be obtained in the limit n→infinity. We indicate, however, how experiments may be understood in the zeroth, first and second order of the hierarchy. (author)

  8. Spectral function from Reduced Density Matrix Functional Theory

    Science.gov (United States)

    Romaniello, Pina; di Sabatino, Stefano; Berger, Jan A.; Reining, Lucia

    2015-03-01

    In this work we focus on the calculation of the spectral function, which determines, for example, photoemission spectra, from reduced density matrix functional theory. Starting from its definition in terms of the one-body Green's function we derive an expression for the spectral function that depends on the natural occupation numbers and on an effective energy which accounts for all the charged excitations. This effective energy depends on the two-body as well as higher-order density matrices. Various approximations to this expression are explored by using the exactly solvable Hubbard chains.

  9. Functional development in density functional theory for superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Sanna, Antonio; Gross, E.K.U.; Essenberger, Frank [Max Planck Institute of Microstructure Physics, Halle (Saale) (Germany)

    2015-07-01

    Density functional theory for superconductors (SCDFT) is a fully parameter-free approach to superconductivity that allows for accurate predictions of critical temperature and properties of superconductors. We report on the most recent extensions of the method, in particular the development of new functionals to: (1) incorporate in a correct fashion Migdal's theorem; (2) compute the excitation spectrum; (3) include spin-fluctuation mediated pairing Applications and predictions are shown for a set of materials, including conventional and unconventional superconductors.

  10. The functional theory of counterfactual thinking.

    Science.gov (United States)

    Epstude, Kai; Roese, Neal J

    2008-05-01

    Counterfactuals are thoughts about alternatives to past events, that is, thoughts of what might have been. This article provides an updated account of the functional theory of counterfactual thinking, suggesting that such thoughts are best explained in terms of their role in behavior regulation and performance improvement. The article reviews a wide range of cognitive experiments indicating that counterfactual thoughts may influence behavior by either of two routes: a content-specific pathway (which involves specific informational effects on behavioral intentions, which then influence behavior) and a content-neutral pathway (which involves indirect effects via affect, mind-sets, or motivation). The functional theory is particularly useful in organizing recent findings regarding counterfactual thinking and mental health. The article concludes by considering the connections to other theoretical conceptions, especially recent advances in goal cognition.

  11. Density functional theory a practical introduction

    CERN Document Server

    Sholl, David

    2009-01-01

    Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to studen...

  12. Functional theory of extended Coulomb systems

    International Nuclear Information System (INIS)

    Martin, R.M.; Ortiz, G.

    1997-01-01

    A consistent formulation is presented for a functional theory of extended quantum many-particle systems with long-range Coulomb interactions, which extends the density-functional theory of Hohenberg and Kohn to encompass the theory of dielectrics formulated in terms of electric fields and polarization. We show that a complete description of insulators in the thermodynamic limit requires a functional of density and macroscopic polarization; nevertheless, for any insulator the state with zero macroscopic electric field can be considered a reference state that is a functional of the density alone. Dielectric phenomena involve the behavior of the material in the presence of macroscopic electric fields that induce changes of the macroscopic polarization from its equilibrium value in the reference state. In the thermodynamic limit there is strictly no ground state and constraints must be placed upon the electronic wave functions in order to have a well-defined energy functional; within these constrained subspaces the Hohenberg-Kohn theorems can be generalized in terms of the density and the change in the macroscopic polarization. The essential role of the polarization is shown by an explicit example of two potentials that lead to the same periodic density in a crystal, but different macroscopic electric fields and polarization. In the Kohn-Sham approach both the kinetic and the exchange-correlation energy are shown to depend upon the changes in polarization; this leads to generalized Kohn-Sham equations with a nonlocal operator. The effect can be traced to the polarization of the average exchange-correlation hole itself in the presence of macroscopic fields, which is essential for an exact description of static dielectric phenomena. copyright 1997 The American Physical Society

  13. Magnetic exchange couplings from noncollinear perturbation theory: dinuclear CuII complexes.

    Science.gov (United States)

    Phillips, Jordan J; Peralta, Juan E

    2014-08-07

    To benchmark the performance of a new method based on noncollinear coupled-perturbed density functional theory [J. Chem. Phys. 138, 174115 (2013)], we calculate the magnetic exchange couplings in a series of triply bridged ferromagnetic dinuclear Cu(II) complexes that have been recently synthesized [Phys. Chem. Chem. Phys. 15, 1966 (2013)]. We find that for any basis-set the couplings from our noncollinear coupled-perturbed methodology are practically identical to those of spin-projected energy-differences when a hybrid density functional approximation is employed. This demonstrates that our methodology properly recovers a Heisenberg description for these systems, and is robust in its predictive power of magnetic couplings. Furthermore, this indicates that the failure of density functional theory to capture the subtle variation of the exchange couplings in these complexes is not simply an artifact of broken-symmetry methods, but rather a fundamental weakness of current approximate density functionals for the description of magnetic couplings.

  14. A Unifying Theory of Biological Function

    NARCIS (Netherlands)

    van Hateren, J. H.

    2017-01-01

    A new theory that naturalizes biological function is explained and compared with earlier etiological and causal role theories. Etiological (or selected effects) theories explain functions from how they are caused over their evolutionary history. Causal role theories analyze how functional mechanisms

  15. Enhanced gauge symmetry in type II string theory

    International Nuclear Information System (INIS)

    Katz, S.; Ronen Plesser, M.

    1996-01-01

    We show how enhanced gauge symmetry in type II string theory compactified on a Calabi-Yau threefold arises from singularities in the geometry of the target space. When the target space of the type IIA string acquires a genus g curve C of A N-1 singularities, we find that an SU(N) gauge theory with g adjoint hypermultiplets appears at the singularity. The new massless states correspond to solitons wrapped about the collapsing cycles, and their dynamics is described by a twisted supersymmetric gauge theory on C x R 4 . We reproduce this result from an analysis of the S-dual D-manifold. We check that the predictions made by this model about the nature of the Higgs branch, the monodromy of period integrals, and the asymptotics of the one-loop topological amplitude are in agreement with geometrical computations. In one of our examples we find that the singularity occurs at strong coupling in the heterotic dual proposed by Kachru and Vafa. (orig.)

  16. Spherical radial basis functions, theory and applications

    CERN Document Server

    Hubbert, Simon; Morton, Tanya M

    2015-01-01

    This book is the first to be devoted to the theory and applications of spherical (radial) basis functions (SBFs), which is rapidly emerging as one of the most promising techniques for solving problems where approximations are needed on the surface of a sphere. The aim of the book is to provide enough theoretical and practical details for the reader to be able to implement the SBF methods to solve real world problems. The authors stress the close connection between the theory of SBFs and that of the more well-known family of radial basis functions (RBFs), which are well-established tools for solving approximation theory problems on more general domains. The unique solvability of the SBF interpolation method for data fitting problems is established and an in-depth investigation of its accuracy is provided. Two chapters are devoted to partial differential equations (PDEs). One deals with the practical implementation of an SBF-based solution to an elliptic PDE and another which describes an SBF approach for solvi...

  17. Density Functional Theory An Advanced Course

    CERN Document Server

    Dreizler, Reiner M

    2011-01-01

    Density Functional Theory (DFT) has firmly established itself as the workhorse for the atomic-level simulation of condensed matter phases, pure or composite materials and quantum chemical systems. The present book is a rigorous and detailed introduction to the foundations up to and including such advanced topics as orbital-dependent functionals and both time-dependent and relativistic DFT. Given the many ramifications of contemporary DFT, this text concentrates on the self-contained presentation of the basics of the most widely used DFT variants. This implies a thorough discussion of the corresponding existence theorems and effective single particle equations, as well as of key approximations utilized in implementations. The formal results are complemented by selected quantitative results, which primarily aim at illustrating strengths and weaknesses of a particular approach or functional. DFT for superconducting or nuclear and hadronic systems are not addressed in this work. The structure and material contain...

  18. Covariant density functional theory for nuclear matter

    Energy Technology Data Exchange (ETDEWEB)

    Badarch, U.

    2007-07-01

    The present thesis is organized as follows. In Chapter 2 we study the Nucleon-Nucleon (NN) interaction in Dirac-Brueckner (DB) approach. We start by considering the NN interaction in free-space in terms of the Bethe-Salpeter (BS) equation to the meson exchange potential model. Then we present the DB approach for nuclear matter by extending the BS equation for the in-medium NN interaction. From the solution of the three-dimensional in-medium BS equation, we derive the DB self-energies and total binding energy which are the main results of the DB approach, which we later incorporate in the field theoretical calculation of the nuclear equation of state. In Chapter 3, we introduce the basic concepts of density functional theory in the context of Quantum Hadrodynamics (QHD-I). We reach the main point of this work in Chapter 4 where we introduce the DDRH approach. In the DDRH theory, the medium dependence of the meson-nucleon vertices is expressed as functionals of the baryon field operators. Because of the complexities of the operator-valued functionals we decide to use the mean-field approximation. In Chapter 5, we contrast microscopic and phenomenological approaches to extracting density dependent meson-baryon vertices. Chapter 6 gives the results of our studies of the EOS of infinite nuclear matter in detail. Using formulas derived in Chapters 4 and 5 we calculate the properties of symmetric and asymmetric nuclear matter and pure neutron matter. (orig.)

  19. Covariant density functional theory for nuclear matter

    International Nuclear Information System (INIS)

    Badarch, U.

    2007-01-01

    The present thesis is organized as follows. In Chapter 2 we study the Nucleon-Nucleon (NN) interaction in Dirac-Brueckner (DB) approach. We start by considering the NN interaction in free-space in terms of the Bethe-Salpeter (BS) equation to the meson exchange potential model. Then we present the DB approach for nuclear matter by extending the BS equation for the in-medium NN interaction. From the solution of the three-dimensional in-medium BS equation, we derive the DB self-energies and total binding energy which are the main results of the DB approach, which we later incorporate in the field theoretical calculation of the nuclear equation of state. In Chapter 3, we introduce the basic concepts of density functional theory in the context of Quantum Hadrodynamics (QHD-I). We reach the main point of this work in Chapter 4 where we introduce the DDRH approach. In the DDRH theory, the medium dependence of the meson-nucleon vertices is expressed as functionals of the baryon field operators. Because of the complexities of the operator-valued functionals we decide to use the mean-field approximation. In Chapter 5, we contrast microscopic and phenomenological approaches to extracting density dependent meson-baryon vertices. Chapter 6 gives the results of our studies of the EOS of infinite nuclear matter in detail. Using formulas derived in Chapters 4 and 5 we calculate the properties of symmetric and asymmetric nuclear matter and pure neutron matter. (orig.)

  20. Extended screened exchange functional derived from transcorrelated density functional theory.

    Science.gov (United States)

    Umezawa, Naoto

    2017-09-14

    We propose a new formulation of the correlation energy functional derived from the transcorrelated method in use in density functional theory (TC-DFT). An effective Hamiltonian, H TC , is introduced by a similarity transformation of a many-body Hamiltonian, H, with respect to a complex function F: H TC =1FHF. It is proved that an expectation value of H TC for a normalized single Slater determinant, D n , corresponds to the total energy: E[n] = ⟨Ψ n |H|Ψ n ⟩/⟨Ψ n |Ψ n ⟩ = ⟨D n |H TC |D n ⟩ under the two assumptions: (1) The electron density nr associated with a trial wave function Ψ n = D n F is v-representable and (2) Ψ n and D n give rise to the same electron density nr. This formulation, therefore, provides an alternative expression of the total energy that is useful for the development of novel correlation energy functionals. By substituting a specific function for F, we successfully derived a model correlation energy functional, which resembles the functional form of the screened exchange method. The proposed functional, named the extended screened exchange (ESX) functional, is described within two-body integrals and is parametrized for a numerically exact correlation energy of the homogeneous electron gas. The ESX functional does not contain any ingredients of (semi-)local functionals and thus is totally free from self-interactions. The computational cost for solving the self-consistent-field equation is comparable to that of the Hartree-Fock method. We apply the ESX functional to electronic structure calculations for a solid silicon, H - ion, and small atoms. The results demonstrate that the TC-DFT formulation is promising for the systematic improvement of the correlation energy functional.

  1. Function theory of several complex variables

    CERN Document Server

    Krantz, Steven G

    2001-01-01

    The theory of several complex variables can be studied from several different perspectives. In this book, Steven Krantz approaches the subject from the point of view of a classical analyst, emphasizing its function-theoretic aspects. He has taken particular care to write the book with the student in mind, with uniformly extensive and helpful explanations, numerous examples, and plentiful exercises of varying difficulty. In the spirit of a student-oriented text, Krantz begins with an introduction to the subject, including an insightful comparison of analysis of several complex variables with th

  2. Grassmann phase space methods for fermions. II. Field theory

    Energy Technology Data Exchange (ETDEWEB)

    Dalton, B.J., E-mail: bdalton@swin.edu.au [Centre for Quantum and Optical Science, Swinburne University of Technology, Melbourne, Victoria 3122 (Australia); Jeffers, J. [Department of Physics, University of Strathclyde, Glasgow G4ONG (United Kingdom); Barnett, S.M. [School of Physics and Astronomy, University of Glasgow, Glasgow G12 8QQ (United Kingdom)

    2017-02-15

    In both quantum optics and cold atom physics, the behaviour of bosonic photons and atoms is often treated using phase space methods, where mode annihilation and creation operators are represented by c-number phase space variables, with the density operator equivalent to a distribution function of these variables. The anti-commutation rules for fermion annihilation, creation operators suggests the possibility of using anti-commuting Grassmann variables to represent these operators. However, in spite of the seminal work by Cahill and Glauber and a few applications, the use of Grassmann phase space methods in quantum-atom optics to treat fermionic systems is rather rare, though fermion coherent states using Grassmann variables are widely used in particle physics. This paper presents a phase space theory for fermion systems based on distribution functionals, which replace the density operator and involve Grassmann fields representing anti-commuting fermion field annihilation, creation operators. It is an extension of a previous phase space theory paper for fermions (Paper I) based on separate modes, in which the density operator is replaced by a distribution function depending on Grassmann phase space variables which represent the mode annihilation and creation operators. This further development of the theory is important for the situation when large numbers of fermions are involved, resulting in too many modes to treat separately. Here Grassmann fields, distribution functionals, functional Fokker–Planck equations and Ito stochastic field equations are involved. Typical applications to a trapped Fermi gas of interacting spin 1/2 fermionic atoms and to multi-component Fermi gases with non-zero range interactions are presented, showing that the Ito stochastic field equations are local in these cases. For the spin 1/2 case we also show how simple solutions can be obtained both for the untrapped case and for an optical lattice trapping potential.

  3. Grassmann phase space methods for fermions. II. Field theory

    International Nuclear Information System (INIS)

    Dalton, B.J.; Jeffers, J.; Barnett, S.M.

    2017-01-01

    In both quantum optics and cold atom physics, the behaviour of bosonic photons and atoms is often treated using phase space methods, where mode annihilation and creation operators are represented by c-number phase space variables, with the density operator equivalent to a distribution function of these variables. The anti-commutation rules for fermion annihilation, creation operators suggests the possibility of using anti-commuting Grassmann variables to represent these operators. However, in spite of the seminal work by Cahill and Glauber and a few applications, the use of Grassmann phase space methods in quantum-atom optics to treat fermionic systems is rather rare, though fermion coherent states using Grassmann variables are widely used in particle physics. This paper presents a phase space theory for fermion systems based on distribution functionals, which replace the density operator and involve Grassmann fields representing anti-commuting fermion field annihilation, creation operators. It is an extension of a previous phase space theory paper for fermions (Paper I) based on separate modes, in which the density operator is replaced by a distribution function depending on Grassmann phase space variables which represent the mode annihilation and creation operators. This further development of the theory is important for the situation when large numbers of fermions are involved, resulting in too many modes to treat separately. Here Grassmann fields, distribution functionals, functional Fokker–Planck equations and Ito stochastic field equations are involved. Typical applications to a trapped Fermi gas of interacting spin 1/2 fermionic atoms and to multi-component Fermi gases with non-zero range interactions are presented, showing that the Ito stochastic field equations are local in these cases. For the spin 1/2 case we also show how simple solutions can be obtained both for the untrapped case and for an optical lattice trapping potential.

  4. Microhartree precision in density functional theory calculations

    Science.gov (United States)

    Gulans, Andris; Kozhevnikov, Anton; Draxl, Claudia

    2018-04-01

    To address ultimate precision in density functional theory calculations we employ the full-potential linearized augmented plane-wave + local-orbital (LAPW + lo) method and justify its usage as a benchmark method. LAPW + lo and two completely unrelated numerical approaches, the multiresolution analysis (MRA) and the linear combination of atomic orbitals, yield total energies of atoms with mean deviations of 0.9 and 0.2 μ Ha , respectively. Spectacular agreement with the MRA is reached also for total and atomization energies of the G2-1 set consisting of 55 molecules. With the example of α iron we demonstrate the capability of LAPW + lo to reach μ Ha /atom precision also for periodic systems, which allows also for the distinction between the numerical precision and the accuracy of a given functional.

  5. Leptogenesis in unified theories with Type II see-saw

    International Nuclear Information System (INIS)

    Antusch, Stefan; King, Steve F.

    2006-01-01

    In some classes of flavour models based on unified theories with a type I see-saw mechanism, the prediction for the mass of the lightest right-handed neutrino is in conflict with the lower bound from the requirement of successful thermal leptogenesis. We investigate how lifting the absolute neutrino mass scale by adding a type II see-saw contribution proportional to the unit matrix can solve this problem. Generically, lifting the neutrino mass scale increases the prediction for the mass of the lightest right-handed neutrino while the decay asymmetry is enhanced and washout effects are reduced, relaxing the lower bound on the mass of the lightest right-handed neutrino from thermal leptogenesis. For instance in classes of unified theories where the lightest right-handed neutrino dominates the type I see-saw contribution, we find that thermal leptogenesis becomes possible if the neutrino mass scale is larger than about 0.15 eV, making this scenario testable by neutrinoless double beta decay experiments in the near future

  6. Functional integral approach to string theories

    International Nuclear Information System (INIS)

    Sakita, B.

    1987-01-01

    Fermionic string theory can be made supersymmetric: the superstring. It contains among others mass zero gauge fields of spin 1 and 2. The recent revival of interests in string field theories is due to the recognition of the compactified superstring theory as a viable theory of grandunification of all interactions, especially after Green and Schwarz's discovery of the gauge and gravitational anomaly cancellation in 0(32) superstring theory. New developments include string phenomenology, general discussions of compactification, new models, especially the heterotic string. These are either applications or extensions of string field theories. Although these are very exciting developments, the author limits his attention to the basics of the bosonic string theory

  7. Rationale for switching to nonlocal functionals in density functional theory.

    Science.gov (United States)

    Lazić, P; Atodiresei, N; Caciuc, V; Brako, R; Gumhalter, B; Blügel, S

    2012-10-24

    Density functional theory (DFT) has been steadily improving over the past few decades, becoming the standard tool for electronic structure calculations. The early local functionals (LDA) were eventually replaced by more accurate semilocal functionals (GGA) which are in use today. A major persisting drawback is the lack of the nonlocal correlation which is at the core of dispersive (van der Waals) forces, so that a large and important class of systems remains outside the scope of DFT. The vdW-DF correlation functional of Langreth and Lundqvist, published in 2004, was the first nonlocal functional which could be easily implemented. Beyond expectations, the nonlocal functional has brought significant improvement to systems that were believed not to be sensitive to nonlocal correlations. In this paper, we use the example of graphene nanodomes growing on the Ir(111) surface, where with an increase of the size of the graphene islands the character of the bonding changes from strong chemisorption towards almost pure physisorption. We demonstrate how the seamless character of the vdW-DF functionals makes it possible to treat all regimes self-consistently, proving to be a systematic and consistent improvement of DFT regardless of the nature of bonding. We also discuss the typical surface science example of CO adsorption on (111) surfaces of metals, which shows that the nonlocal correlation may also be crucial for strongly chemisorbed systems. We briefly discuss open questions, in particular the choice of the most appropriate exchange part of the functional. As the vdW-DF begins to appear implemented self-consistently in a number of popular DFT codes, with numerical costs close to the GGA calculations, we draw the attention of the DFT community to the advantages and benefits of the adoption of this new class of functionals.

  8. Rationale for switching to nonlocal functionals in density functional theory

    International Nuclear Information System (INIS)

    Lazić, P; Atodiresei, N; Caciuc, V; Blügel, S; Brako, R; Gumhalter, B

    2012-01-01

    Density functional theory (DFT) has been steadily improving over the past few decades, becoming the standard tool for electronic structure calculations. The early local functionals (LDA) were eventually replaced by more accurate semilocal functionals (GGA) which are in use today. A major persisting drawback is the lack of the nonlocal correlation which is at the core of dispersive (van der Waals) forces, so that a large and important class of systems remains outside the scope of DFT. The vdW-DF correlation functional of Langreth and Lundqvist, published in 2004, was the first nonlocal functional which could be easily implemented. Beyond expectations, the nonlocal functional has brought significant improvement to systems that were believed not to be sensitive to nonlocal correlations. In this paper, we use the example of graphene nanodomes growing on the Ir(111) surface, where with an increase of the size of the graphene islands the character of the bonding changes from strong chemisorption towards almost pure physisorption. We demonstrate how the seamless character of the vdW-DF functionals makes it possible to treat all regimes self-consistently, proving to be a systematic and consistent improvement of DFT regardless of the nature of bonding. We also discuss the typical surface science example of CO adsorption on (111) surfaces of metals, which shows that the nonlocal correlation may also be crucial for strongly chemisorbed systems. We briefly discuss open questions, in particular the choice of the most appropriate exchange part of the functional. As the vdW-DF begins to appear implemented self-consistently in a number of popular DFT codes, with numerical costs close to the GGA calculations, we draw the attention of the DFT community to the advantages and benefits of the adoption of this new class of functionals.

  9. Physical Unclonable Functions in Theory and Practice

    CERN Document Server

    Böhm, Christoph

    2013-01-01

    In Physical Unclonable Functions in Theory and Practice, the authors present an in-depth overview of various topics concerning PUFs, providing theoretical background and application details. This book concentrates on the practical issues of PUF hardware design, focusing on dedicated microelectronic PUF circuits. Additionally, the authors discuss the whole process of circuit design, layout and chip verification. The book also offers coverage of: Different published approaches focusing on dedicated microelectronic PUF circuits Specification of PUF circuits and different error rate reducing pre-selection techniques General design issues and minimizing error rate from the circuit’s perspective Transistor modeling issues of Montecarlo mismatch simulation and solutions Examples of PUF circuits including an accurate description of the circuits and testing/measurement results  This monograph gives insight into PUFs in general and provides knowledge in the field of PUF circuit design and implementation. It coul...

  10. Constructive definition of functional derivatives in density-functional theory

    International Nuclear Information System (INIS)

    Luo Ji

    2006-01-01

    It is shown that the functional derivatives in density-functional theory (DFT) can be explicitly defined within the domain of electron densities restricted by the electron number, and a constructive definition of such restricted derivatives is suggested. With this definition, Kohn-Sham (KS) equations can be established for an N-electron system without extending the functional domain and introducing a Lagrange multiplier. This may clarify some of the fundamental questions raised by Nesbet (1998 Phys. Rev. A 58 R12). The definition naturally leads to the fact that the KS effective potential is determined only to within an additive constant, thus the KS levels can shift freely and the relation between the highest occupied molecular orbital (HOMO) energy and the ionization potential of the system depends on the choice of the constant. On the other hand, if the domain of functionals is indeed extended beyond the electron number restriction, conclusions depend on whether the extended functionals have unrestricted derivatives or not. It is shown that the ensemble extension of DFT to open systems of mixed states (Perdew et al 1982 Phys. Rev. Lett. 49 1691) leads to an energy functional which has no unrestricted derivative at integer electron numbers. Hence after this extension, the relation between the HOMO energy and the ionization potential for an N-electron system is still uncertain. Besides, there are different extensions of the energy functional to a domain of densities unrestricted by the integer electron number, resulting in different unrestricted derivatives and electron systems with different chemical potentials. Even for the exact exchange-correlation potential, there is still an undetermined constant, whether it is a restricted or unrestricted derivative

  11. Periodic subsystem density-functional theory

    International Nuclear Information System (INIS)

    Genova, Alessandro; Pavanello, Michele; Ceresoli, Davide

    2014-01-01

    By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn–Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn–Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed

  12. Periodic subsystem density-functional theory

    Science.gov (United States)

    Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele

    2014-11-01

    By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn-Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn-Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.

  13. Correlation functional in screened-exchange density functional theory procedures.

    Science.gov (United States)

    Chan, Bun; Kawashima, Yukio; Hirao, Kimihiko

    2017-10-15

    In the present study, we have explored several prospects for the further development of screened-exchange density functional theory (SX-DFT) procedures. Using the performance of HSE06 as our measure, we find that the use of alternative correlation functionals (as oppose to PBEc in HSE06) also yields adequate results for a diverse set of thermochemical properties. We have further examined the performance of new SX-DFT procedures (termed HSEB-type methods) that comprise the HSEx exchange and a (near-optimal) reparametrized B97c (c OS,0  = c SS,0  = 1, c OS,1  = -1.5, c OS,2  = -0.644, c SS,1  = -0.5, and c SS,2  = 1.10) correlation functionals. The different variants of HSEB all perform comparably to or slightly better than the original HSE-type procedures. These results, together with our fundamental analysis of correlation functionals, point toward various directions for advancing SX-DFT methods. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  14. Applications of model theory to functional analysis

    CERN Document Server

    Iovino, Jose

    2014-01-01

    During the last two decades, methods that originated within mathematical logic have exhibited powerful applications to Banach space theory, particularly set theory and model theory. This volume constitutes the first self-contained introduction to techniques of model theory in Banach space theory. The area of research has grown rapidly since this monograph's first appearance, but much of this material is still not readily available elsewhere. For instance, this volume offers a unified presentation of Krivine's theorem and the Krivine-Maurey theorem on stable Banach spaces, with emphasis on the

  15. Time-dependent quantum fluid density functional theory of hydrogen ...

    Indian Academy of Sciences (India)

    WINTEC

    density functional theory; quantum fluid dynamics. 1. Introduction ... dynamics of strongly non-linear interaction of atoms with intense ... theory and quantum fluid dynamics in real space. .... clear evidence of bond softening since density in the.

  16. The problem of the universal density functional and the density matrix functional theory

    International Nuclear Information System (INIS)

    Bobrov, V. B.; Trigger, S. A.

    2013-01-01

    The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two statements: (i) the mathematically rigorous Hohenberg-Kohn lemma, which demonstrates that the same ground-state density cannot correspond to two different potentials of an external field, and (ii) the hypothesis of the existence of the universal density functional. Based on the obtained explicit expression for the nonrel-ativistic particle energy in a local external field, we prove that the energy of the system of more than two non-interacting electrons cannot be a functional of the inhomogeneous density. This result is generalized to the system of interacting electrons. It means that the Hohenberg-Kohn lemma cannot provide justification of the universal density functional for fermions. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect. In the framework of the density matrix functional theory, the hypothesis of the existence of the universal density matrix functional corresponds to the cases of noninteracting particles and to interaction in the Hartree-Fock approximation.

  17. Essay on a general theory of nervous system functions

    Energy Technology Data Exchange (ETDEWEB)

    Schweizer, H J

    1985-01-01

    The axiomatic theory unites the aspects of neurophysiology, psychology and system-theory. The formulation of the structural-nucleus of the theory relies on basic insights from biology, neurophysiology and system-theory. The structural-nucleus allows the reconstruction of the essential properties of nervous system functions, organisation and development. The theory also contributes to the discussion of stochastic automata and artificial intelligence.

  18. Hazard function theory for nonstationary natural hazards

    Science.gov (United States)

    Read, Laura K.; Vogel, Richard M.

    2016-04-01

    Impact from natural hazards is a shared global problem that causes tremendous loss of life and property, economic cost, and damage to the environment. Increasingly, many natural processes show evidence of nonstationary behavior including wind speeds, landslides, wildfires, precipitation, streamflow, sea levels, and earthquakes. Traditional probabilistic analysis of natural hazards based on peaks over threshold (POT) generally assumes stationarity in the magnitudes and arrivals of events, i.e., that the probability of exceedance of some critical event is constant through time. Given increasing evidence of trends in natural hazards, new methods are needed to characterize their probabilistic behavior. The well-developed field of hazard function analysis (HFA) is ideally suited to this problem because its primary goal is to describe changes in the exceedance probability of an event over time. HFA is widely used in medicine, manufacturing, actuarial statistics, reliability engineering, economics, and elsewhere. HFA provides a rich theory to relate the natural hazard event series (X) with its failure time series (T), enabling computation of corresponding average return periods, risk, and reliabilities associated with nonstationary event series. This work investigates the suitability of HFA to characterize nonstationary natural hazards whose POT magnitudes are assumed to follow the widely applied generalized Pareto model. We derive the hazard function for this case and demonstrate how metrics such as reliability and average return period are impacted by nonstationarity and discuss the implications for planning and design. Our theoretical analysis linking hazard random variable X with corresponding failure time series T should have application to a wide class of natural hazards with opportunities for future extensions.

  19. Paraxial Green's functions in synchrotron radiation theory

    International Nuclear Information System (INIS)

    Geloni, G.; Saldin, E.; Scheidmiller, E.; Yurkov, M.

    2005-02-01

    This work contains a systematic treatment of single particle synchrotron radiation and some application to realistic beams with given cross section area, divergence and energy spread. Standard theory relies on several approximations whose applicability limits and accuracy are often forgotten. We begin remarking that on the one hand, a paraxial approximation can always be applied without loss of generality and with ultra relativistic accuracy. On the other hand, dominance of the acceleration field over the velocity part in the Lienard-Wiechert expressions is not always guaranteed and constitutes a separate assumption, whose applicability is discussed. Treating synchrotron radiation in paraxial approximation we derive the equation for the slow varying envelope function of the Fourier components of the electric field vector. Calculations of Synchrotron Radiation properties performed by others showed that the phase of the Fourier components of the electric field vector differs from the phase of a virtual point source. In this paper we present a systematic, analytical description of this phase shift, calculating amplitude and phase of electric field from bending magnets, short magnets, two bending magnet system separated by a straight section (edge radiation) and undulator devices. We pay particular attention to region of applicability and accuracy of approximations used. Finally, taking advantage of results of analytical calculation presented in reduced form we analyze various features of radiation from a complex insertion device (set of two undulators with a focusing triplet in between) accounting for the influence of energy spread and electron beam emittance. (orig.)

  20. Hazard function theory for nonstationary natural hazards

    Science.gov (United States)

    Read, L.; Vogel, R. M.

    2015-12-01

    Studies from the natural hazards literature indicate that many natural processes, including wind speeds, landslides, wildfires, precipitation, streamflow and earthquakes, show evidence of nonstationary behavior such as trends in magnitudes through time. Traditional probabilistic analysis of natural hazards based on partial duration series (PDS) generally assumes stationarity in the magnitudes and arrivals of events, i.e. that the probability of exceedance is constant through time. Given evidence of trends and the consequent expected growth in devastating impacts from natural hazards across the world, new methods are needed to characterize their probabilistic behavior. The field of hazard function analysis (HFA) is ideally suited to this problem because its primary goal is to describe changes in the exceedance probability of an event over time. HFA is widely used in medicine, manufacturing, actuarial statistics, reliability engineering, economics, and elsewhere. HFA provides a rich theory to relate the natural hazard event series (x) with its failure time series (t), enabling computation of corresponding average return periods and reliabilities associated with nonstationary event series. This work investigates the suitability of HFA to characterize nonstationary natural hazards whose PDS magnitudes are assumed to follow the widely applied Poisson-GP model. We derive a 2-parameter Generalized Pareto hazard model and demonstrate how metrics such as reliability and average return period are impacted by nonstationarity and discuss the implications for planning and design. Our theoretical analysis linking hazard event series x, with corresponding failure time series t, should have application to a wide class of natural hazards.

  1. Stochastic density functional theory at finite temperatures

    Science.gov (United States)

    Cytter, Yael; Rabani, Eran; Neuhauser, Daniel; Baer, Roi

    2018-03-01

    Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy KS eigenstates which are obtained from subspace diagonalization. We have developed a stochastic method for applying FT-KS-DFT, that overcomes the bottleneck of calculating the occupied KS orbitals by directly obtaining the density from the KS Hamiltonian. The proposed algorithm scales as O (" close=")N3T3)">N T-1 and is compared with the high-temperature limit scaling O Differential analysis of matrix convex functions II

    DEFF Research Database (Denmark)

    Hansen, Frank; Tomiyama, Jun

    2009-01-01

    We continue the analysis in [F. Hansen, and J. Tomiyama, Differential analysis of matrix convex functions. Linear Algebra Appl., 420:102--116, 2007] of matrix convex functions of a fixed order defined in a real interval by differential methods as opposed to the characterization in terms of divided...

  2. Potential-functional embedding theory for molecules and materials.

    Science.gov (United States)

    Huang, Chen; Carter, Emily A

    2011-11-21

    We introduce a potential-functional embedding theory by reformulating a recently proposed density-based embedding theory in terms of functionals of the embedding potential. This potential-functional based theory completes the dual problem in the context of embedding theory for which density-functional embedding theory has existed for two decades. With this potential-functional formalism, it is straightforward to solve for the unique embedding potential shared by all subsystems. We consider charge transfer between subsystems and discuss how to treat fractional numbers of electrons in subsystems. We show that one is able to employ different energy functionals for different subsystems in order to treat different regions with theories of different levels of accuracy, if desired. The embedding potential is solved for by directly minimizing the total energy functional, and we discuss how to efficiently calculate the gradient of the total energy functional with respect to the embedding potential. Forces are also derived, thereby making it possible to optimize structures and account for nuclear dynamics. We also extend the theory to spin-polarized cases. Numerical examples of the theory are given for some homo- and hetero-nuclear diatomic molecules and a more complicated test of a six-hydrogen-atom chain. We also test our theory in a periodic bulk environment with calculations of basic properties of bulk NaCl, by treating each atom as a subsystem. Finally, we demonstrate the theory for water adsorption on the MgO(001)surface.

  3. Dynamical density functional theory for dense atomic liquids

    International Nuclear Information System (INIS)

    Archer, A J

    2006-01-01

    Starting from Newton's equations of motion, we derive a dynamical density functional theory (DDFT) applicable to atomic liquids. The theory has the feature that it requires as input the Helmholtz free energy functional from equilibrium density functional theory. This means that, given a reliable equilibrium free energy functional, the correct equilibrium fluid density profile is guaranteed. We show that when the isothermal compressibility is small, the DDFT generates the correct value for the speed of sound in a dense liquid. We also interpret the theory as a dynamical equation for a coarse grained fluid density and show that the theory can be used (making further approximations) to derive the standard mode coupling theory that is used to describe the glass transition. The present theory should provide a useful starting point for describing the dynamics of inhomogeneous atomic fluids

  4. Chained function filters - theory and applications.

    OpenAIRE

    Chrisostomidis, Christos E.

    2003-01-01

    For the first time, the new class of filter transfer functions, called Chained Functions is described, in detail. With Chained functions, one may define a new polynomial generating function that is given by the product of a combination of low order functions, called seed functions. The chained function concept provides with a variety of transfer functions, having the same order but different frequency-domain, time-domain and implementation characteristics. When compared to the conventional Ch...

  5. Evaluation of dentoskeletal effects of Farmand functional appliance (Fa II) on class II malocclusion

    OpenAIRE

    Yassaei S.; Aghili H.; Razeghi D.

    2007-01-01

    Background and Aim: Functional appliances refer to a variety of removable or fixed appliances designed to alter the mandibular position both sagitally and vertically, resulting in orthodontic and orthopedic changes. Despite the long history of functional appliances, there is still much controversy related to their effectiveness and mode of action. The aim of this study was to evaluate dental and skeletal effects of Fa II in patients with class II malocclusion due to mandibular deficiency.Mate...

  6. A Theory of the Function of Technical Writing.

    Science.gov (United States)

    Ross, Donald, Jr.

    1981-01-01

    Advances the theory that technical writing functions as a replacement for memory--an information storage receptacle. Lists the formal and stylistic features implied by such a theory. Considers the future development of technical writing within the context of this theory. (RL)

  7. Some functional equations originating from number theory

    Indian Academy of Sciences (India)

    R. Narasimhan (Krishtel eMaging) 1461 1996 Oct 15 13:05:22

    Moreover, we will also study some stability problems of those equations. ... Wisconsin in which he discussed a number of important unsolved problems [18]. ... According to a well-known theorem in number theory, a positive integer of the form.

  8. Selective Functionalization of Carbon Nanotubes: Part II

    Science.gov (United States)

    Meyyappan, Meyya; Khare, Bishun

    2010-01-01

    An alternative method of low-temperature plasma functionalization of carbon nanotubes provides for the simultaneous attachment of molecular groups of multiple (typically two or three) different species or different mixtures of species to carbon nanotubes at different locations within the same apparatus. This method is based on similar principles, and involves the use of mostly the same basic apparatus, as those of the methods described in "Low-Temperature Plasma Functionalization of Carbon Nanotubes" (ARC-14661-1), NASA Tech Briefs, Vol. 28, No. 5 (May 2004), page 45. The figure schematically depicts the basic apparatus used in the aforementioned method, with emphasis on features that distinguish the present alternative method from the other. In this method, one exploits the fact that the composition of the deposition plasma changes as the plasma flows from its source in the precursor chamber toward the nanotubes in the target chamber. As a result, carbon nanotubes mounted in the target chamber at different flow distances (d1, d2, d3 . . .) from the precursor chamber become functionalized with different species or different mixtures of species. In one series of experiments to demonstrate this method, N2 was used as the precursor gas. After the functionalization process, the carbon nanotubes from three different positions in the target chamber were examined by Fourier-transform infrared spectroscopy to identify the molecular groups that had become attached. On carbon nanotubes from d1 = 1 cm, the attached molecular groups were found to be predominantly C-N and C=N. On carbon nanotubes from d2 = 2.5 cm, the attached molecular groups were found to be predominantly C-(NH)2 and/or C=NH2. (The H2 was believed to originate as residual hydrogen present in the nanotubes.) On carbon nanotubes from d3 = 7 cm no functionalization could be detected - perhaps, it was conjectured, because this distance is downstream of the plasma source, all of the free ions and free radicals of

  9. Sequential approach to Colombeau's theory of generalized functions

    International Nuclear Information System (INIS)

    Todorov, T.D.

    1987-07-01

    J.F. Colombeau's generalized functions are constructed as equivalence classes of the elements of a specially chosen ultrapower of the class of the C ∞ -functions. The elements of this ultrapower are considered as sequences of C ∞ -functions, so in a sense, the sequential construction presented here refers to the original Colombeau theory just as, for example, the Mikusinski sequential approach to the distribution theory refers to the original Schwartz theory of distributions. The paper could be used as an elementary introduction to the Colombeau theory in which recently a solution was found to the problem of multiplication of Schwartz distributions. (author). Refs

  10. Four-dimensional boson field theory. II. Existence

    International Nuclear Information System (INIS)

    Baker, G.A. Jr.

    1986-01-01

    The existence of the continuum, quantum field theory found by Baker and Johnson [G. A. Baker, Jr. and J. D. Johnson, J. Phys. A 18, L261 (1985)] to be nontrivial is proved rigorously. It is proved to satisfy all usual requirements of such a field theory, except rotational invariance. Currently known information is consistent with rotational invariance however. Most of the usual properties of other known Euclidean boson quantum field theories hold here, in a somewhat weakened form. Summability of the sufficiently strongly ultraviolet cutoff bare coupling constant perturbation series is proved as well as a nonzero radius of convergence for high-temperature expansions of the corresponding continuous-spin Ising model. The description of the theory by these two series methods is shown to be equivalent. The field theory is probably not asymptotically free

  11. The Bogoliubov free energy functional II

    DEFF Research Database (Denmark)

    Napiórkowski, Marcin; Reuvers, Robin; Solovej, Jan Philip

    2018-01-01

    We analyse the canonical Bogoliubov free energy functional at low temperatures in the dilute limit. We prove existence of a first order phase transition and, in the limit $a_0\\to a$, we determine the critical temperature to be $T_{\\rm{c}}=T_{\\rm{fc}}(1+1.49(\\rho^{1/3}a))$ to leading order. Here, $T......_{\\rm{fc}}$ is the critical temperature of the free Bose gas, $\\rho$ is the density of the gas, $a$ is the scattering length of the pair-interaction potential $V$, and $a_0=(8\\pi)^{-1}\\widehat{V}(0)$ its first order approximation. We also prove asymptotic expansions for the free energy. In particular, we recover the Lee...

  12. Synthesis, Crystal Structure, Density Function Theory, Molecular ...

    African Journals Online (AJOL)

    Tropical Journal of Pharmaceutical Research ... Purpose: To determine the exact structure and antimicrobial activity of 2-(3-(4 phenylpiperazin-1-yl) ... Besides HOMO– LUMO energy gap was performed at B3LYP/6-31G (d,p) level of theory.

  13. SU(4) x U(1) gauge theory. II. CP nonconservation

    International Nuclear Information System (INIS)

    Deshpande, N.G.; Hwa, R.C.; Mannheim, P.D.

    1979-01-01

    We exploit the higher symmetry inherent in an SU(4) x U(1) gauge theory to construct a spontaneously broken theory of CP nonconservation. Higgs multiplets in the adjoint representation of SU(4) contain both even and odd CP fields; thus, requiring the simultaneous nonvanishing of the vacuum expectation values of these fields leads to CP noninvariance of the vacuum. We find that all the CP-nonconserving effects are mediated in our theory by the superheavy gauge bosons of the broken SU(4) x U(1) symmetry. In fact, the very existence of CP violation sets an upper limit on the masses of these bosons. In our model the dominant CP effect lies in the neutral kaon system and is found to arise through a direct (ΔS = 2) K 1 -K 2 transition. The model has all the features of a superweak theory, with a neutron electric dipole moment substantially smaller than 10 -24 e cm

  14. An Opponent-Process Theory of Motivation: II. Cigarette Addiction

    Science.gov (United States)

    Solomon, Richard L.; Corbit, John D.

    1973-01-01

    Methods suggested by opponent-process theory of acquired motivation in helping smokers to quit the habit include use of antagonistic drugs, total cessation from tobacco, and decrease in intensity and frequency of tobacco use. (DS)

  15. New Analysis and Theory of Deployable Folded Structures, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — A recently developed mathematical folding theory has great value for deployable space structures and in situ manufacture of large beams, panels and cylinders. The...

  16. Markov traces and II1 factors in conformal field theory

    International Nuclear Information System (INIS)

    Boer, J. de; Goeree, J.

    1991-01-01

    Using the duality equations of Moore and Seiberg we define for every primary field in a Rational Conformal Field Theory a proper Markov trace and hence a knot invariant. Next we define two nested algebras and show, using results of Ocneanu, how the position of the smaller algebra in the larger one reproduces part of the duality data. A new method for constructing Rational Conformal Field Theories is proposed. (orig.)

  17. On SYM theory and all order bulk singularity structures of BPS strings in type II theory

    Science.gov (United States)

    Hatefi, Ehsan

    2018-06-01

    The complete forms of the S-matrix elements of a transverse scalar field, two world volume gauge fields, and a Potential Cn-1 Ramond-Ramond (RR) form field are investigated. In order to find an infinite number of t , s , (t + s + u)-channel bulk singularity structures of this particular mixed open-closed amplitude, we employ all the conformal field theory techniques to , exploring all the entire correlation functions and all order α‧ contact interactions to these supersymmetric Yang-Mills (SYM) couplings. Singularity and contact term comparisons with the other symmetric analysis, and are also carried out in detail. Various couplings from pull-Back of branes, Myers terms and several generalized Bianchi identities should be taken into account to be able to reconstruct all order α‧ bulk singularities of type IIB (IIA) superstring theory. Finally, we make a comment on how to derive without any ambiguity all order α‧ contact terms of this S-matrix which carry momentum of RR in transverse directions.

  18. Angiotensin II inhibits cortical cholinergic function: Implications for cognition

    International Nuclear Information System (INIS)

    Barnes, J.M.; Barnes, N.M.; Costall, B.; Horovitz, Z.P.; Ironside, J.W.; Naylor, R.J.; Williams, T.J.

    1990-01-01

    In the present studies we have shown that angiotensin II (AT II), in a concentration-dependent manner in rat tissue (10(-9)-10(-5) M) or at a single concentration in human tissue (10(-6) M), can inhibit potassium-stimulated release of [3H]acetylcholine ( [3H]Ach) from slices of rat entorhinal cortex and human temporal cortex preloaded with [3H]choline for the biochemical analyses. The inhibitory effects of AT II (10(-6) M) were antagonised by the specific AT II receptor antagonist [1-sarcosine, 8-threonine]AT II in a concentration-dependent manner in rat tissue (10(-11)-10(-8) M) and at the single concentration employed in the human studies (10(-7) M). Also demonstrated were other components of the angiotensin system in the human temporal cortex; ACE activity was present (1.03 nmol min-1 mg-1 protein), as were AT II recognition sites (Bmax = 8.6 fmol mg-1 protein). It is hypothesised that the potential cognitive enhancing properties of ACE inhibitors may reflect their action to prevent the formation of AT II and so remove an inhibitory modulator of cholinergic function

  19. Alternative basis for the theory of complex spectra II

    International Nuclear Information System (INIS)

    Harter, W.G.; Patterson, C.W.

    1975-01-01

    The atomic angular factor calculation methods are simplified and extended to include a treatment of spin-orbit operators and multiple shell configurations (II'...) sup(n). A tableau formula is given for the matrix between slater states and states of definite total spin

  1. A foundation for real recursive function theory

    NARCIS (Netherlands)

    J.F. Costa; B. S. Loff Barreto (Bruno Serra); J. Mycka

    2009-01-01

    htmlabstractThe class of recursive functions over the reals, denoted by REC(R), was introduced by Cristopher Moore in his seminal paper written in 1995. Since then many subsequent investigations brought new results: the class REC(R) was put in relation with the class of functions generated by the

  2. Perspective: Fundamental aspects of time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Maitra, Neepa T. [Department of Physics and Astronomy, Hunter College and the Physics Program at the Graduate Center of the City University of New York, 695 Park Avenue, New York, New York 10065 (United States)

    2016-06-14

    In the thirty-two years since the birth of the foundational theorems, time-dependent density functional theory has had a tremendous impact on calculations of electronic spectra and dynamics in chemistry, biology, solid-state physics, and materials science. Alongside the wide-ranging applications, there has been much progress in understanding fundamental aspects of the functionals and the theory itself. This Perspective looks back to some of these developments, reports on some recent progress and current challenges for functionals, and speculates on future directions to improve the accuracy of approximations used in this relatively young theory.

  3. Exact partition functions for gauge theories on Rλ3

    Directory of Open Access Journals (Sweden)

    Jean-Christophe Wallet

    2016-11-01

    Full Text Available The noncommutative space Rλ3, a deformation of R3, supports a 3-parameter family of gauge theory models with gauge-invariant harmonic term, stable vacuum and which are perturbatively finite to all orders. Properties of this family are discussed. The partition function factorizes as an infinite product of reduced partition functions, each one corresponding to the reduced gauge theory on one of the fuzzy spheres entering the decomposition of Rλ3. For a particular sub-family of gauge theories, each reduced partition function is exactly expressible as a ratio of determinants. A relation with integrable 2-D Toda lattice hierarchy is indicated.

  4. Two Ramond-Ramond corrections to type II supergravity via field-theory amplitude

    Energy Technology Data Exchange (ETDEWEB)

    Bakhtiarizadeh, Hamid R. [Sirjan University of Technology, Department of Physics, Sirjan (Iran, Islamic Republic of)

    2017-12-15

    Motivated by the standard form of the string-theory amplitude, we calculate the field-theory amplitude to complete the higher-derivative terms in type II supergravity theories in their conventional form. We derive explicitly the O(α{sup '3}) interactions for the RR (Ramond-Ramond) fields with graviton, B-field and dilaton in the low-energy effective action of type II superstrings. We check our results by comparison with previous work that has been done by the other methods, and we find exact agreement. (orig.)

  5. Quantum field theory on discrete space-time. II

    International Nuclear Information System (INIS)

    Yamamoto, H.

    1985-01-01

    A quantum field theory of bosons and fermions is formulated on discrete Lorentz space-time of four dimensions. The minimum intervals of space and time are assumed to have different values in this paper. As a result the difficulties encountered in the previous paper (complex energy, incompleteness of solutions, and inequivalence between phase representation and momentum representation) are removed. The problem in formulating a field theory of fermions is solved by introducing a new operator and considering a theorem of translation invariance. Any matrix element given by a Feynman diagram is calculated in this theory to give a finite value regardless of the kinds of particles concerned (massive and/or massless bosons and/or fermions)

  6. Density functional theory for polymeric systems in 2D

    International Nuclear Information System (INIS)

    Słyk, Edyta; Bryk, Paweł; Roth, Roland

    2016-01-01

    We propose density functional theory for polymeric fluids in two dimensions. The approach is based on Wertheim’s first order thermodynamic perturbation theory (TPT) and closely follows density functional theory for polymers proposed by Yu and Wu (2002 J. Chem. Phys . 117 2368). As a simple application we evaluate the density profiles of tangent hard-disk polymers at hard walls. The theoretical predictions are compared against the results of the Monte Carlo simulations. We find that for short chain lengths the theoretical density profiles are in an excellent agreement with the Monte Carlo data. The agreement is less satisfactory for longer chains. The performance of the theory can be improved by recasting the approach using the self-consistent field theory formalism. When the self-avoiding chain statistics is used, the theory yields a marked improvement in the low density limit. Further improvements for long chains could be reached by going beyond the first order of TPT. (paper)

  7. Toda 3-point functions from topological strings II

    Energy Technology Data Exchange (ETDEWEB)

    Isachenkov, Mikhail [DESY Hamburg, Theory Group,Notkestrasse 85, D-22607 Hamburg (Germany); Mitev, Vladimir [Institut für Mathematik und Institut für Physik, Humboldt-Universität zu Berlin,IRIS Haus, Zum Großen Windkanal 6, 12489 Berlin (Germany); Pomoni, Elli [DESY Hamburg, Theory Group,Notkestrasse 85, D-22607 Hamburg (Germany); Physics Division, National Technical University of Athens,15780 Zografou Campus, Athens (Greece)

    2016-08-09

    In http://dx.doi.org/10.1007/JHEP06(2015)049 we proposed a formula for the 3-point structure constants of generic primary fields in the Toda field theory, derived using topological strings and the AGT-W correspondence from the partition functions of the non-Lagrangian T{sub N} theories on S{sup 4}. In this article, we obtain from it the well-known formula by Fateev and Litvinov and show that the degeneration on a first level of one of the three primary fields on the Toda side corresponds to a particular Higgsing of the T{sub N} theories.

  8. Current-drive theory II: the lower-hybrid wave

    International Nuclear Information System (INIS)

    Fisch, N.J.

    1986-01-01

    The theory of current-drive seeks to predict the efficiency with which an external power source can produce current in a plasma torus. The theory, which is now well supported by experimental data, becomes especially simple in the important limit of lower-hybrid or electron-cyclotron waves interacting with superthermal electrons. The solution of an equation adjoint to the linearized Fokker-Planck equation gives both the steady-state and ramp-up current-drive efficiencies. Other phenomena, such as rf-induced runaway rates, rf-induced radiation, etc., may be calculated by this method, and analytical solutions have been obtained in several limiting cases. 12 refs

  9. Synthesis, Crystal Structure, Density Function Theory, Molecular ...

    African Journals Online (AJOL)

    Tropical Journal of Pharmaceutical Research February 2016; 15 (2): 385-392 ... tested for its antimicrobial activities and computational studies including density function test (DFT) and docking ... agonists [4], selective dopamine D3 and D4 ...

  10. Evaluation of dentoskeletal effects of Farmand functional appliance (Fa II on class II malocclusion

    Directory of Open Access Journals (Sweden)

    Yassaei S.

    2007-07-01

    Full Text Available Background and Aim: Functional appliances refer to a variety of removable or fixed appliances designed to alter the mandibular position both sagitally and vertically, resulting in orthodontic and orthopedic changes. Despite the long history of functional appliances, there is still much controversy related to their effectiveness and mode of action. The aim of this study was to evaluate dental and skeletal effects of Fa II in patients with class II malocclusion due to mandibular deficiency.Materials and Methods: In this before-after clinical trial, 35 patients with class II div I malocclusion were selected. These samples were under treatment with Fa II appliance for 11 months. The range of age of females was 10-13 years and males 11-14 years. Combination analysis was used to determine skeletal and dental effects. Paired t-test was used to compare the differences of mean value pre and post treatment. P<0.05 was considered as the level of significance. Results: There was significant difference between pre and post treatment in respect to posterior and anterior facial height, eruption of upper and lower posterior teeth, eruption of upper anterior teeth, mandibular body length, ANB angle, IMPA and 1 to SN. No significant difference was observed between pre and post treatment regarding facial growth.Conclusion: Treatment with Fa II functional appliance leads to significant alterations in dental and skeletal elements of craniofacial complex and improvement of dental and jaws relationship.

  11. KINETIC THEORY OF PLASMA WAVES: Part II: Homogeneous Plasma

    NARCIS (Netherlands)

    Westerhof, E.

    2010-01-01

    The theory of electromagnetic waves in a homogeneous plasma is reviewed. The linear response of the plasma to the waves is obtained in the form of the dielectric tensor. Waves ranging from the low frequency Alfven to the high frequency electron cyclotron waves are discussed in the limit of the cold

  12. Kinetic theory of plasma waves: Part II homogeneous plasma

    NARCIS (Netherlands)

    Westerhof, E.

    2000-01-01

    The theory of electromagnetic waves in a homogeneous plasma is reviewed. The linear response of the plasma to the waves is obtained in the form of the dielectric tensor. Waves ranging from the low frequency Alfven to the high frequency electron cyclotron waves are discussed in the limit of the cold

  13. Kinetic theory of plasma waves - Part II: Homogeneous plasma

    NARCIS (Netherlands)

    Westerhof, E.

    2008-01-01

    The theory of electromagnetic waves in a homogeneous plasma is reviewed. The linear response of the plasma to the waves is obtained in the form of the dielectric tensor. Waves ranging from the low frequency Alfven to the high frequency electron cyclotron waves axe discussed in the limit of the cold

  14. Braid group, knot theory and statistical mechanics II

    CERN Document Server

    Yang Chen Ning

    1994-01-01

    The present volume is an updated version of the book edited by C N Yang and M L Ge on the topics of braid groups and knot theory, which are related to statistical mechanics. This book is based on the 1989 volume but has new material included and new contributors.

  15. Beyond heat baths II: framework for generalized thermodynamic resource theories

    Science.gov (United States)

    Yunger Halpern, Nicole

    2018-03-01

    Thermodynamics, which describes vast systems, has been reconciled with small scales, relevant to single-molecule experiments, in resource theories. Resource theories have been used to model exchanges of energy and information. Recently, particle exchanges were modeled; and an umbrella family of thermodynamic resource theories was proposed to model diverse baths, interactions, and free energies. This paper motivates and details the family’s structure and prospective applications. How to model electrochemical, gravitational, magnetic, and other thermodynamic systems is explained. Szilárd’s engine and Landauer’s Principle are generalized, as resourcefulness is shown to be convertible not only between information and gravitational energy, but also among diverse degrees of freedom. Extensive variables are associated with quantum operators that might fail to commute, introducing extra nonclassicality into thermodynamic resource theories. An early version of this paper partially motivated the later development of noncommutative thermalization. This generalization expands the theories’ potential for modeling realistic systems with which small-scale statistical mechanics might be tested experimentally.

  16. Calculus of Elementary Functions, Part II. Student Text. Revised Edition.

    Science.gov (United States)

    Herriot, Sarah T.; And Others

    This course is intended for students who have a thorough knowledge of college preparatory mathematics, including algebra, axiomatic geometry, trigonometry, and analytic geometry. This text, Part II, contains material designed to follow Part I. Chapters included in this text are: (6) Derivatives of Exponential and Related Functions; (7) Area and…

  17. Functional architecture of higher plant photosystem II supercomplexes

    NARCIS (Netherlands)

    Caffarri, Stefano; Kouril, Roman; Kereiche, Sami; Boekema, Egbert J.; Croce, Roberta; Kereïche, Sami

    2009-01-01

    Photosystem II ( PSII) is a large multiprotein complex, which catalyses water splitting and plastoquinone reduction necessary to transform sunlight into chemical energy. Detailed functional and structural studies of the complex from higher plants have been hampered by the impossibility to purify it

  18. Multicomponent density-functional theory for time-dependent systems

    NARCIS (Netherlands)

    Butriy, O.; Ebadi, H.; de Boeij, P. L.; van Leeuwen, R.; Gross, E. K. U.

    2007-01-01

    We derive the basic formalism of density functional theory for time-dependent electron-nuclear systems. The basic variables of this theory are the electron density in body-fixed frame coordinates and the diagonal of the nuclear N-body density matrix. The body-fixed frame transformation is carried

  19. A density functional theory-based chemical potential equalisation

    Indian Academy of Sciences (India)

    A chemical potential equalisation scheme is proposed for the calculation of these quantities and hence the dipole polarizability within the framework of density functional theory based linear response theory. The resulting polarizability is expressed in terms of the contributions from individual atoms in the molecule. A few ...

  20. The SU(3) beta function from numerical stochastic perturbation theory

    Energy Technology Data Exchange (ETDEWEB)

    Horsley, R. [Edinburgh Univ. (United Kingdom). School of Physics and Astronomy; Perlt, H. [Leipzig Univ. (Germany). Inst. fuer Theoretische Physik; Bonn Univ. (Germany). Helmholtz Inst. fuer Strahlen- und Kernphysik; Rakow, P.E.L. [Liverpool Univ. (United Kingdom). Theoretical Physics Div.; Schierholz, G.; Schiller, A. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)

    2013-09-15

    The SU(3) beta function is derived from Wilson loops computed to 20th order in numerical stochastic perturbation theory. An attempt is made to include massless fermions, whose contribution is known analytically to 4th order. The question whether the theory admits an infrared stable fixed point is addressed.

  1. Benchmark density functional theory calculations for nanoscale conductance

    DEFF Research Database (Denmark)

    Strange, Mikkel; Bækgaard, Iben Sig Buur; Thygesen, Kristian Sommer

    2008-01-01

    We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory methods, namely an ultrasoft pseudopotential plane-wave code...

  2. Introduction to Stopping Time in Stochastic Finance Theory. Part II

    Directory of Open Access Journals (Sweden)

    Jaeger Peter

    2017-12-01

    Full Text Available We start proceeding with the stopping time theory in discrete time with the help of the Mizar system [1], [4]. We prove, that the expression for two stopping times k1 and k2 not always implies a stopping time (k1 + k2 (see Theorem 6 in this paper. If you want to get a stopping time, you have to cut the function e.g. (k1 + k2 ⋂ T (see [2, p. 283 Remark 6.14]. Next we introduce the stopping time in continuous time. We are focused on the intervals [0, r] where r ∈ ℝ. We prove, that for I = [0, r] or I = [0,+∞[ the set {A ⋂ I : A ∈ Borel-Sets} is a σ-algebra of I (see Definition 6 in this paper, and more general given in [3, p.12 1.8e]. The interval I can be considered as a timeline from now to some point in the future. This set is necessary to define our next lemma. We prove the existence of the σ-algebra of the τ -past, where τ is a stopping time (see Definition 11 in this paper and [6, p.187, Definition 9.19]. If τ1 and τ2 are stopping times with τ1 is smaller or equal than τ2 we can prove, that the σ-algebra of the τ1-past is a subset of the σ-algebra of the τ2-past (see Theorem 9 in this paper and [6, p.187 Lemma 9.21]. Suppose, that you want to use Lemma 9.21 with some events, that never occur, see as a comparison the paper [5] and the example for ST(1={+∞} in the Summary. We don’t have the element +1 in our above-mentioned time intervals [0, r[ and [0,+1[. This is only possible if we construct a new σ-algebra on ℝ {−∞,+∞}. This construction is similar to the Borel-Sets and we call this σ-algebra extended Borel sets (see Definition 13 in this paper and [3, p. 21]. It can be proved, that {+∞} is an Element of extended Borel sets (see Theorem 21 in this paper. Now we use the interval [0,+∞] as a basis. We construct a σ-algebra on [0,+∞] similar to the book ([3, p. 12 18e], see Definition 18 in this paper, and call it extended Borel subsets. We prove for stopping times with this given σ-algebra, that

  3. A density functional theory study on redox reaction of uranium

    International Nuclear Information System (INIS)

    Toraishi, T.; Kawaguchi, M.; Tsuneda, T.; Tanaka, S.; Nagasaki, S.

    2005-01-01

    Full text of publication follows: Redox reactions are key issues for predicting the migration behavior of actinides in the geosphere, and therefore the chemical processes have to be profoundly understood. However, redox reactions basically involve several elemental processes, and in many cases only limited chemical information can be obtained experimentally. A theoretical approach gives further information which never can be obtained by experiments, such as precise thermodynamic data or reaction pathways of very rapid charge transfer reactions. For this reason, ab initio MO calculations have been applied in the last 5-6 years to the elucidation of redox processes in the U(VI)-Fe(II) or U(VI)-U(IV) system [1- 3]. Those studies provided extremely important chemical information. Nevertheless, the 'huge' calculation costs of ab initio MO techniques now interfere with the extension of the calculation to the 'real' size system: In order to deal with the practically important chemical reactions such as the reduction of actinides at solid surfaces, a large chemical system involving many atoms (electrons) has to be treated. Present ab initio MO techniques at CASSCF, CASPT2 or MRCI level, however, do not allow to handle such a large systems because of the high calculation costs. Density functional theory (DFT) calculations should be also feasible for such systems. Nevertheless, there are very few reports on redox processes of actinides calculated by DFT. This fact was based on the argument that DFT could not treat charge transfer phenomena accurately since the two-electron exchange integral term is not explicitly involved [1-3]. However this is no longer correct: the long-range corrected (LC) energy function was recently developed, and now the charge transfer reaction can safely be calculated by DFT [4]. In the present work, we employ the DFT technique to treat the reduction of U(VI) to U(V) by Fe(II) via the bi-nuclear complex system, and confirm the applicability of the

  4. Density-functional theory for internal magnetic fields

    Science.gov (United States)

    Tellgren, Erik I.

    2018-01-01

    A density-functional theory is developed based on the Maxwell-Schrödinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and the total magnetic field, which can equivalently be represented as a physical current density. Hence, the theory can be regarded as a physical current density-functional theory and an alternative to the paramagnetic current density-functional theory due to Vignale and Rasolt. The energy functional has strong enough convexity properties to allow a formulation that generalizes Lieb's convex analysis formulation of standard density-functional theory. Several variational principles as well as a Hohenberg-Kohn-like mapping between potentials and ground-state densities follow from the underlying convex structure. Moreover, the energy functional can be regarded as the result of a standard approximation technique (Moreau-Yosida regularization) applied to the conventional Schrödinger ground-state energy, which imposes limits on the maximum curvature of the energy (with respect to the magnetic field) and enables construction of a (Fréchet) differentiable universal density functional.

  5. Locality of correlation in density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Burke, Kieron [Department of Chemistry, University of California, Irvine, California 92697 (United States); Cancio, Antonio [Department of Physics and Astronomy, Ball State University, Muncie, Indiana 47306 (United States); Gould, Tim [Qld Micro- and Nanotechnology Centre, Griffith University, Nathan, Qld 4111 (Australia); Pittalis, Stefano [CNR-Istituto di Nanoscienze, Via Campi 213A, I-41125 Modena (Italy)

    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 E{sub C} → −A{sub C} ZlnZ + B{sub C}Z as Z → ∞, where Z is the atomic number, A{sub C} is known, and we estimate B{sub C} to be about 37 mhartree. The local density approximation yields A{sub C} exactly, but a very incorrect value for B{sub C}, 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 B{sub C} a functional of the TF density for the system. The implications for the construction of approximate density functionals are discussed.

  6. An integrative theory of prefrontal cortex function.

    Science.gov (United States)

    Miller, E K; Cohen, J D

    2001-01-01

    The prefrontal cortex has long been suspected to play an important role in cognitive control, in the ability to orchestrate thought and action in accordance with internal goals. Its neural basis, however, has remained a mystery. Here, we propose that cognitive control stems from the active maintenance of patterns of activity in the prefrontal cortex that represent goals and the means to achieve them. They provide bias signals to other brain structures whose net effect is to guide the flow of activity along neural pathways that establish the proper mappings between inputs, internal states, and outputs needed to perform a given task. We review neurophysiological, neurobiological, neuroimaging, and computational studies that support this theory and discuss its implications as well as further issues to be addressed

  7. Density functional theory calculations of charge transport properties ...

    Indian Academy of Sciences (India)

    ZIRAN CHEN

    2017-08-04

    Aug 4, 2017 ... properties of 'plate-like' coronene topological structures ... Keywords. Organic semiconductors; density functional theory; charge carrier mobility; ambipolar transport; ..... nology Department of Sichuan Province (Grant Number.

  8. Prospect theory: A parametric analysis of functional forms in Brazil

    Directory of Open Access Journals (Sweden)

    Robert Eugene Lobel

    2017-10-01

    Full Text Available This study aims to analyze risk preferences in Brazil based on prospect theory by estimating the risk aversion parameter of the expected utility theory (EUT for a select sample, in addition to the value and probability function parameter, assuming various functional forms, and a newly proposed value function, the modified log. This is the first such study in Brazil, and the parameter results are slightly different from studies in other countries, indicating that subjects are more risk averse and exhibit a smaller loss aversion. Probability distortion is the only common factor. As expected, the study finds that behavioral models are superior to EUT, and models based on prospect theory, the TK and Prelec weighting function, and the value power function show superior performance to others. Finally, the modified log function proposed in the study fits the data well, and can thus be used for future studies in Brazil.

  9. Algebras of holomorphic functions and control theory

    CERN Document Server

    Sasane, Amol

    2009-01-01

    This accessible, undergraduate-level text illustrates the role of algebras of holomorphic functions in the solution of an important engineering problem: the stabilization of a linear control system. Its concise and self-contained treatment avoids the use of higher mathematics and forms a bridge to more advanced treatments. The treatment consists of two components: the algebraic framework, which serves as the abstract language for posing and solving the problem of stabilization; and the analysis component, which examines properties of specific rings of holomorphic functions. Elementary, self-co

  10. Some findings on prospect and refuge theory: II.

    Science.gov (United States)

    Stamps, Arthur E

    2008-08-01

    This article presents four new studies on the efficacy of predictions based on prospect and refuge theory and summarizes the results over eight studies. New data covered 49 participants and 36 environments. The eight studies included in the summary covered 144 participants and 80 widely diverse environments (Japanese Tatami rooms, Western rooms, porch, meadow, neighborhood commercial, shopping mall, vacation landscapes). Data were available for hypotheses about five factors: prospect, refuge, light, venue, and spatial transition. Efficacy was represented by correlations for the levels of the factors with responses of preference or comfort. Overall, venue was the most efficacious factor (r = .42, 95% CI = .14, .64). Efficacies for the other factors were very near zero. It is suggested that a considerable amount of additional formal inquiry be conducted before assuming the utility of prospect and refuge theory.

  11. Continuous and distributed systems II theory and applications

    CERN Document Server

    Zgurovsky, Mikhail

    2015-01-01

    As in the previous volume on the topic, the authors close the gap between abstract mathematical approaches, such as applied methods of modern algebra and analysis, fundamental and computational mechanics, nonautonomous and stochastic dynamical systems, on the one hand, and practical applications in nonlinear mechanics, optimization, decision making theory and control theory on the other. Readers will also benefit from the presentation of modern mathematical modeling methods for the numerical solution of complicated engineering problems in biochemistry, geophysics, biology and climatology. This compilation will be of interest to mathematicians and engineers working at the interface of these fields. It presents selected works of the joint seminar series of Lomonosov Moscow State University and the Institute for Applied System Analysis at National Technical University of Ukraine “Kyiv Polytechnic Institute”. The authors come from Brazil, Germany, France, Mexico, Spain, Poland, Russia, Ukraine, and the USA. ...

  12. Dynamical Functional Theory for Compressed Sensing

    DEFF Research Database (Denmark)

    Cakmak, Burak; Opper, Manfred; Winther, Ole

    2017-01-01

    the Thouless-Anderson-Palmer (TAP) equations corresponding to the ensemble. Using a dynamical functional approach we are able to derive an effective stochastic process for the marginal statistics of a single component of the dynamics. This allows us to design memory terms in the algorithm in such a way...

  13. Quantization conditions and functional equations in ABJ(M) theories

    International Nuclear Information System (INIS)

    Grassi, Alba; Marino, Marcos; Hatsuda, Yasuyuki

    2014-12-01

    The partition function of ABJ(M) theories on the three-sphere can be regarded as the canonical partition function of an ideal Fermi gas with a non-trivial Hamiltonian. We propose an exact expression for the spectral determinant of this Hamiltonian, which generalizes recent results obtained in the maximally supersymmetric case. As a consequence, we find an exact WKB quantization condition determining the spectrum which is in agreement with numerical results. In addition, we investigate the factorization properties and functional equations for our conjectured spectral determinants. These functional equations relate the spectral determinants of ABJ theories with consecutive ranks of gauge groups but the same Chern-Simons coupling.

  14. Full cycle trigonometric function on Intel Quartus II Verilog

    Science.gov (United States)

    Mustapha, Muhazam; Zulkarnain, Nur Antasha

    2018-02-01

    This paper discusses about an improvement of a previous research on hardware based trigonometric calculations. Tangent function will also be implemented to get a complete set. The functions have been simulated using Quartus II where the result will be compared to the previous work. The number of bits has also been extended for each trigonometric function. The design is based on RTL due to its resource efficient nature. At earlier stage, a technology independent test bench simulation was conducted on ModelSim due to its convenience in capturing simulation data so that accuracy information can be obtained. On second stage, Intel/Altera Quartus II will be used to simulate on technology dependent platform, particularly on the one belonging to Intel/Altera itself. Real data on no. logic elements used and propagation delay have also been obtained.

  15. A Cp-theory problem book functional equivalencies

    CERN Document Server

    Tkachuk, Vladimir V

    2016-01-01

    This fourth volume in Vladimir Tkachuk's series on Cp-theory gives reasonably complete coverage of the theory of functional equivalencies through 500 carefully selected problems and exercises. By systematically introducing each of the major topics of Cp-theory, the book is intended to bring a dedicated reader from basic topological principles to the frontiers of modern research. The book presents complete and up-to-date information on the preservation of topological properties by homeomorphisms of function spaces.  An exhaustive theory of t-equivalent, u-equivalent and l-equivalent spaces is developed from scratch.   The reader will also find introductions to the theory of uniform spaces, the theory of locally convex spaces, as well as  the theory of inverse systems and dimension theory. Moreover, the inclusion of Kolmogorov's solution of Hilbert's Problem 13 is included as it is needed for the presentation of the theory of l-equivalent spaces. This volume contains the most important classical re...

  16. Geometric function theory: a modern view of a classical subject

    International Nuclear Information System (INIS)

    Crowdy, Darren

    2008-01-01

    Geometric function theory is a classical subject. Yet it continues to find new applications in an ever-growing variety of areas such as modern mathematical physics, more traditional fields of physics such as fluid dynamics, nonlinear integrable systems theory and the theory of partial differential equations. This paper surveys, with a view to modern applications, open problems and challenges in this subject. Here we advocate an approach based on the use of the Schottky–Klein prime function within a Schottky model of compact Riemann surfaces. (open problem)

  17. Perturbation theory and importance functions in integral transport formulations

    International Nuclear Information System (INIS)

    Greenspan, E.

    1976-01-01

    Perturbation theory expressions for the static reactivity derived from the flux, collision density, birth-rate density, and fission-neutron density formulations of integral transport theory, and from the integro-differential formulation, are intercompared. The physical meaning and relation of the adjoint functions corresponding to each of the five formulations are established. It is found that the first-order approximation of the perturbation expressions depends on the transport theory formulation and on the adjoint function used. The approximations of the integro-differential formulation corresponding to different first-order approximations of the integral transport theory formulations are identified. It is found that the accuracy of all first-order approximations of the integral transport formulations examined is superior to the accuracy of first-order integro-differential perturbation theory

  18. Influences of Economic Theories on Accounting Theory: the case of the Objective Function of the Firm

    Directory of Open Access Journals (Sweden)

    Lineker Costa Passos

    2016-10-01

    Full Text Available This essay aims to establish the relationship between the theoretical precepts that guide the accounting disclosure procedures for its stakeholders, both internal and external, and the two main theoretical trends that address the firm’s objective function: the Shareholder theory and the Stakeholder theory. In the perspective of the Shareholder theory, the firm has to define a single objective, which is to maximize shareholder wealth. In the context of Stakeholders theory, the firm must establish a multiple objective, which is to meet the interests of all those involved with its activities. We discuss to what extent theories, standards and accounting practices emanate from the concepts of the two models, especially regarding the users’ demand for useful and relevant information. There is a predominance of Shareholder theory in influencing accounting principles that guide the disclosure of information, although different accounting reports are already discussed and presented, oriented to the Stakeholders of the firm, without establishing a set of concepts that explain and justify them within the scope of Accounting theory. Additionally, it is argued that, all things taken into consideration, both currents of the Economic theory point in the same direction: to seek the wellbeing of the firm’s stakeholders. The research contributes to the accounting literature, in the sense of clarifying the impacts arising from the two economic models that deal with the objective function of the firm in the evolution of Accounting theory, not yet captured directly in the discussion of the fundamentals of accounting theory.

  19. Green's functions for theories with massless particles (in perturbation theory). [Growth properties, momentum space, mass renormalization

    Energy Technology Data Exchange (ETDEWEB)

    Blanchard, P [European Organization for Nuclear Research, Geneva (Switzerland); Seneor, R [European Organization for Nuclear Research, Geneva (Switzerland); Ecole Polytechnique, 75 - Paris (France). Centre de Physique Theorique)

    1975-01-01

    With the method of perturbative renormalization developed by Epstein and Glaser it is shown that Green's functions exist for theories with massless particles such as Q.E.D. and lambda:PHI/sup 2n/ theories. Growth properties are given in momentum space. In the case of Q.E.D., it is also shown that one can perform the physical mass renormalization.

  20. Grand partition function in field theory with applications to sine-Gordon field theory

    International Nuclear Information System (INIS)

    Samuel, S.

    1978-01-01

    Certain relativistic field theories are shown to be equivalent to the grand partition function of an interacting gas. Using the physical insight given by this analogy many field-theoretic results are obtained, particularly for the sine-Gordon field theory. The main results are enumerated in the summary to which the reader is referred

  1. Dynamical Functional Theory for Compressed Sensing

    DEFF Research Database (Denmark)

    Cakmak, Burak; Opper, Manfred; Winther, Ole

    2017-01-01

    the Thouless Anderson-Palmer (TAP) equations corresponding to the ensemble. Using a dynamical functional approach we are able to derive an effective stochastic process for the marginal statistics of a single component of the dynamics. This allows us to design memory terms in the algorithm in such a way...... that the resulting fields become Gaussian random variables allowing for an explicit analysis. The asymptotic statistics of these fields are consistent with the replica ansatz of the compressed sensing problem....

  2. A Cp-theory problem book compactness in function spaces

    CERN Document Server

    Tkachuk, Vladimir V

    2015-01-01

    This third volume in Vladimir Tkachuk's series on Cp-theory problems applies all modern methods of Cp-theory to study compactness-like properties in function spaces and introduces the reader to the theory of compact spaces widely used in Functional Analysis. The text is designed to bring a dedicated reader from basic topological principles to the frontiers of modern research covering a wide variety of topics in Cp-theory and general topology at the professional level.  The first volume, Topological and Function Spaces © 2011, provided an introduction from scratch to Cp-theory and general topology, preparing the reader for a professional understanding of Cp-theory in the last section of its main text. The second volume, Special Features of Function Spaces © 2014, continued from the first, giving reasonably complete coverage of Cp-theory, systematically introducing each of the major topics and providing 500 carefully selected problems and exercises with complete solutions. This third volume is self-contained...

  3. Cadmium(II) and lead(II) adsorption onto hetero-atom functional mesoporous silica and activated carbon

    International Nuclear Information System (INIS)

    Machida, Motoi; Fotoohi, Babak; Amamo, Yoshimasa; Mercier, Louis

    2012-01-01

    Adsorption of cadmium(II) and lead(II) on amino-, mercapto-functionalized mesoporous silica (HMS) and carboxylic-functionalized activated carbon (AC) were examined. The resultant isotherms fitted the Langmuir model and amino-functionalized HMS exhibited the highest adsorption capacity for both cadmium(II) and lead(II). Adsorption affinities for cadmium(II) were always greater than those for lead(II) in all three adsorbent types, while the difference between the two values was the largest for mercapto-functionalized HMS indicating a selective adsorption of cadmium(II). Influence of equilibrium solution pH on adsorption of cadmium(II), lead(II) and their binary mixtures was also studied. Carboxylic-functionalized AC adsorbed cadmium(II) and lead(II) in a wide pH range than conditions for the mercapto-functionalized HMS. It was concluded that each functional group had its own characteristics and advantages for adsorption of heavy metal ions; amino-groups showed high adsorption capacity, while mercapto-groups had good selectivity toward cadmium(II) adsorption and a wide solution pH in adsorption by carboxylic-groups were established in this study.

  4. Cadmium(II) and lead(II) adsorption onto hetero-atom functional mesoporous silica and activated carbon

    Science.gov (United States)

    Machida, Motoi; Fotoohi, Babak; Amamo, Yoshimasa; Mercier, Louis

    2012-07-01

    Adsorption of cadmium(II) and lead(II) on amino-, mercapto-functionalized mesoporous silica (HMS) and carboxylic-functionalized activated carbon (AC) were examined. The resultant isotherms fitted the Langmuir model and amino-functionalized HMS exhibited the highest adsorption capacity for both cadmium(II) and lead(II). Adsorption affinities for cadmium(II) were always greater than those for lead(II) in all three adsorbent types, while the difference between the two values was the largest for mercapto-functionalized HMS indicating a selective adsorption of cadmium(II). Influence of equilibrium solution pH on adsorption of cadmium(II), lead(II) and their binary mixtures was also studied. Carboxylic-functionalized AC adsorbed cadmium(II) and lead(II) in a wide pH range than conditions for the mercapto-functionalized HMS. It was concluded that each functional group had its own characteristics and advantages for adsorption of heavy metal ions; amino-groups showed high adsorption capacity, while mercapto-groups had good selectivity toward cadmium(II) adsorption and a wide solution pH in adsorption by carboxylic-groups were established in this study.

  5. SEACAS Theory Manuals: Part II. Nonlinear Continuum Mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Attaway, S.W.; Laursen, T.A.; Zadoks, R.I.

    1998-09-01

    This report summarizes the key continuum mechanics concepts required for the systematic prescription and numerical solution of finite deformation solid mechanics problems. Topics surveyed include measures of deformation appropriate for media undergoing large deformations, stress measures appropriate for such problems, balance laws and their role in nonlinear continuum mechanics, the role of frame indifference in description of large deformation response, and the extension of these theories to encompass two dimensional idealizations, structural idealizations, and rigid body behavior. There are three companion reports that describe the problem formulation, constitutive modeling, and finite element technology for nonlinear continuum mechanics systems.

  6. The effective field theory of nonsingular cosmology: II

    Energy Technology Data Exchange (ETDEWEB)

    Cai, Yong; Li, Hai-Guang [University of Chinese Academy of Sciences, School of Physics, Beijing (China); Qiu, Taotao [Central China Normal University, Institute of Astrophysics, Wuhan (China); Piao, Yun-Song [University of Chinese Academy of Sciences, School of Physics, Beijing (China); Chinese Academy of Sciences, Institute of Theoretical Physics, P.O. Box 2735, Beijing (China)

    2017-06-15

    Based on the effective field theory (EFT) of cosmological perturbations, we explicitly clarify the pathology in nonsingular cubic Galileon models and show how to cure it in EFT with new insights into this issue. With the least set of EFT operators that are capable to avoid instabilities in nonsingular cosmologies, we construct a nonsingular model dubbed the Genesis-inflation model, in which a slowly expanding phase (namely, Genesis) with increasing energy density is followed by slow-roll inflation. The spectrum of the primordial perturbation may be simulated numerically, which shows itself a large-scale cutoff, as the large-scale anomalies in CMB might be a hint for. (orig.)

  7. Solid Phase Extraction of Trace Al(III), Fe(II), Co(II), Cu(II), Cd(II) and Pb(II) Ions in Beverages on Functionalized Polymer Microspheres Prior to Flame Atomic Absorption Spectrometric Determinations.

    Science.gov (United States)

    Berber, Hale; Alpdogan, Güzin

    2017-01-01

    In this study, poly(glycidyl methacrylate-methyl methacrylate-divinylbenzene) was synthesized in the form of microspheres, and then functionalized by 2-aminobenzothiazole ligand. The sorption properties of these functionalized microspheres were investigated for separation, preconcentration and determination of Al(III), Fe(II), Co(II), Cu(II), Cd(II) and Pb(II) ions using flame atomic absorption spectrometry. The optimum pH values for quantitative sorption were 2 - 4, 5 - 8, 6 - 8, 4 - 6, 2 - 6 and 2 - 3 for Al(III), Fe(II), Co(II), Cu(II), Cd(II) and Pb(II), respectively, and also the highest sorption capacity of the functionalized microspheres was found to be for Cu(II) with the value of 1.87 mmol g -1 . The detection limits (3σ; N = 6) obtained for the studied metals in the optimal conditions were observed in the range of 0.26 - 2.20 μg L -1 . The proposed method was successfully applied to different beverage samples for the determination of Al(III), Fe(II), Co(II), Cu(II), Cd(II) and Pb(II) ions, with the relative standard deviation of <3.7%.

  8. Theory of generalized Bessel functions: Pt. 2

    International Nuclear Information System (INIS)

    Dattoli, G.; Torre, A.; Chiccoli, C.

    1991-01-01

    In this paper the systematic study of the generalized Bessel functions (GBF), recently introduced and often encountered in problems of scattering for which the dipole approximation is inadequate, is continuated. The relations among different GBF are analysed and their importance for the solution of differential finite-difference equation of the Raman-Nath type is discussed. Numerical results for the first-kind cylinder GBF in the preasymptotic region and also a preliminary analysis of the asymptotic properties of the modified GBF are presented

  9. Dynamics of inequalities in geometric function theory

    Directory of Open Access Journals (Sweden)

    Reich Simeon

    2001-01-01

    Full Text Available A domain in the complex plane which is star-like with respect to a boundary point can be approximated by domains which are star-like with respect to interior points. This approximation process can be viewed dynamically as an evolution of the null points of the underlying holomorphic functions from the interior of the open unit disk towards a boundary point. We trace these dynamics analytically in terms of the Alexander–Nevanlinna and Robertson inequalities by using the framework of complex dynamical systems and hyperbolic monotonicity.

  10. Self-Interaction Error in Density Functional Theory: An Appraisal.

    Science.gov (United States)

    Bao, Junwei Lucas; Gagliardi, Laura; Truhlar, Donald G

    2018-05-03

    Self-interaction error (SIE) is considered to be one of the major sources of error in most approximate exchange-correlation functionals for Kohn-Sham density-functional theory (KS-DFT), and it is large with all local exchange-correlation functionals and with some hybrid functionals. In this work, we consider systems conventionally considered to be dominated by SIE. For these systems, we demonstrate that by using multiconfiguration pair-density functional theory (MC-PDFT), the error of a translated local density-functional approximation is significantly reduced (by a factor of 3) when using an MCSCF density and on-top density, as compared to using KS-DFT with the parent functional; the error in MC-PDFT with local on-top functionals is even lower than the error in some popular KS-DFT hybrid functionals. Density-functional theory, either in MC-PDFT form with local on-top functionals or in KS-DFT form with some functionals having 50% or more nonlocal exchange, has smaller errors for SIE-prone systems than does CASSCF, which has no SIE.

  11. Light-front QCD. II. Two-component theory

    International Nuclear Information System (INIS)

    Zhang, W.; Harindranath, A.

    1993-01-01

    The light-front gauge A a + =0 is known to be a convenient gauge in practical QCD calculations for short-distance behavior, but there are persistent concerns about its use because of its ''singular'' nature. The study of nonperturbative field theory quantizing on a light-front plane for hadronic bound states requires one to gain a priori systematic control of such gauge singularities. In the second paper of this series we study the two-component old-fashioned perturbation theory and various severe infrared divergences occurring in old-fashioned light-front Hamiltonian calculations for QCD. We also analyze the ultraviolet divergences associated with a large transverse momentum and examine three currently used regulators: an explicit transverse cutoff, transverse dimensional regularization, and a global cutoff. We discuss possible difficulties caused by the light-front gauge singularity in the applications of light-front QCD to both old-fashioned perturbative calculations for short-distance physics and upcoming nonperturbative investigations for hadronic bound states

  12. Conformal field theory and functions of hypergeometric type

    International Nuclear Information System (INIS)

    Isachenkov, Mikhail

    2016-03-01

    Conformal field theory provides a universal description of various phenomena in natural sciences. Its development, swift and successful, belongs to the major highlights of theoretical physics of the late XX century. In contrast, advances of the theory of hypergeometric functions always assumed a slower pace throughout the centuries of its existence. Functional identities studied by this mathematical discipline are fascinating both in their complexity and beauty. This thesis investigates the interrelation of two subjects through a direct analysis of three CFT problems: two-point functions of the 2d strange metal CFT, three-point functions of primaries of the non-rational Toda CFT and kinematical parts of Mellin amplitudes for scalar four-point functions in general dimensions. We flash out various generalizations of hypergeometric functions as a natural mathematical language for two of these problems. Several new methods inspired by extensions of classical results on hypergeometric functions, are presented.

  13. Conformal field theory and functions of hypergeometric type

    Energy Technology Data Exchange (ETDEWEB)

    Isachenkov, Mikhail

    2016-03-15

    Conformal field theory provides a universal description of various phenomena in natural sciences. Its development, swift and successful, belongs to the major highlights of theoretical physics of the late XX century. In contrast, advances of the theory of hypergeometric functions always assumed a slower pace throughout the centuries of its existence. Functional identities studied by this mathematical discipline are fascinating both in their complexity and beauty. This thesis investigates the interrelation of two subjects through a direct analysis of three CFT problems: two-point functions of the 2d strange metal CFT, three-point functions of primaries of the non-rational Toda CFT and kinematical parts of Mellin amplitudes for scalar four-point functions in general dimensions. We flash out various generalizations of hypergeometric functions as a natural mathematical language for two of these problems. Several new methods inspired by extensions of classical results on hypergeometric functions, are presented.

  14. Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory.

    Science.gov (United States)

    Song, Lingchun; Han, Jaebeom; Lin, Yen-lin; Xie, Wangshen; Gao, Jiali

    2009-10-29

    The explicit polarization (X-Pol) method has been examined using ab initio molecular orbital theory and density functional theory. The X-Pol potential was designed to provide a novel theoretical framework for developing next-generation force fields for biomolecular simulations. Importantly, the X-Pol potential is a general method, which can be employed with any level of electronic structure theory. The present study illustrates the implementation of the X-Pol method using ab initio Hartree-Fock theory and hybrid density functional theory. The computational results are illustrated by considering a set of bimolecular complexes of small organic molecules and ions with water. The computed interaction energies and hydrogen bond geometries are in good accord with CCSD(T) calculations and B3LYP/aug-cc-pVDZ optimizations.

  15. Real analysis an introduction to the theory of real functions and integration

    CERN Document Server

    Dshalalow, Jewgeni H

    2000-01-01

    Designed for use in a two-semester course on abstract analysis, REAL ANALYSIS: An Introduction to the Theory of Real Functions and Integration illuminates the principle topics that constitute real analysis. Self-contained, with coverage of topology, measure theory, and integration, it offers a thorough elaboration of major theorems, notions, and constructions needed not only by mathematics students but also by students of statistics and probability, operations research, physics, and engineering.Structured logically and flexibly through the author''s many years of teaching experience, the material is presented in three main sections:Part 1, chapters 1through 3, covers the preliminaries of set theory and the fundamentals of metric spaces and topology. This section can also serves as a text for first courses in topology.Part II, chapter 4 through 7, details the basics of measure and integration and stands independently for use in a separate measure theory course.Part III addresses more advanced topics, includin...

  16. Inhomogeneous electrochemiluminescence. II Markovian encounter theory of the phenomenon

    International Nuclear Information System (INIS)

    Gladkikh, V.; Burshtein, A.I.

    2005-01-01

    The free energy dependence of the electro-chemiluminescence quantum yield is specified, with the Markovian encounter theory accounting for the reversibility of triplet production competing with the irreversible recombination to the ground state. It is shown that diffusional ion recombination is highly inhomogeneous in space. It proceeds at either large positive ionization free energy (mainly to the triplet product) or at large negative free energy when recombination to the ground state dominates. On the contrary at medium free energies, the quasi-resonant generation of triplets is under kinetic control and therefore much more homogeneous. In this case, both recombination products are generated in comparable amounts. The multiple reversible ionization is shown to act as an independent quenching mechanism previously unknown. The role of the triplet quenching at the electrode is also specified. These effects reduce noticeably the luminescence quantum yield but only at larger triplet life times and in different free energy regions

  17. Theory of Moxon-Rae type detectors. II

    International Nuclear Information System (INIS)

    Malik, S.S.; Majkrzak, C.F.

    1975-01-01

    Theoretical development of the Moxon-Rae detector's detection mechanism has been extended to include photoelectric effect and pair production for (γ,e) processes in addition to the previously considered Compton scattering. Further the converters now include Al and Pb along with C that was treated in the earlier theory. Quantitative calculations of the electron production probability, fsup((1)) (E,t) and the electron transmission probability, fsup((2)) (E,t) have been made for C, Al and Pb converters for photon energy Esub(γ) up to 10 MeV. A comparison of the fsup((1)) (E,t) fsup((2)) (E,t) values with the recently published Monte Carlo calculations of the response of Moxon-Rae detectors indicates that the two sets of values agree rather well. Various parameters useful for similar calculations, employing other converters, are also included. (Auth.)

  18. Geometry of Kaluza-Klein theory. II. Field equations

    International Nuclear Information System (INIS)

    Maia, M.D.

    1985-01-01

    In the preceding paper a geometric formulation of Kaluza-Klein theory was presented with the basic assumption that the space-time is locally and isometrically embedded in the high-dimensional space which emerged at the big bang. In the present note the Gauss-Codazzi-Ricci equations which are the integrability equations for the embedding are interpreted as the dynamical equations for a low-energy observer. The second quadratic form which results from the embedding is interpreted as a fundamental spin-two massless field. The dynamics for an observer with high-energy probes is described as usual by the Einstein-Hilbert action defined in the high-dimensional space and dimensionally reduced by integration over the internal space. The behavior of fermion masses under different gravitational field strengths is implemented by use of the mass operator defined with the second-order Casimir operator of the embedding symmetry group

  19. Novel theory of the HD dipole moment. II. Computations

    International Nuclear Information System (INIS)

    Thorson, W.R.; Choi, J.H.; Knudson, S.K.

    1985-01-01

    In the preceding paper we derived a new theory of the dipole moments of homopolar but isotopically asymmetric molecules (such as HD, HT, and DT) in which the electrical asymmetry appears directly in the electronic Hamiltonian (in an appropriate Born-Oppenheimer separation) and the dipole moment may be computed as a purely electronic property. In the present paper we describe variation-perturbation calculations and convergence studies on the dipole moment for HD, which is found to have the value 8.51 x 10 -4 debye at 1.40 a.u. Using the two alternative formulations of the electronic problem, we can provide a test of basis-set adequacy and convergence of the results, and such convergence studies are reported here. We have also computed vibration-rotation transition matrix elements and these are compared with experimental and other theoretical results

  20. Bayesian error estimation in density-functional theory

    DEFF Research Database (Denmark)

    Mortensen, Jens Jørgen; Kaasbjerg, Kristen; Frederiksen, Søren Lund

    2005-01-01

    We present a practical scheme for performing error estimates for density-functional theory calculations. The approach, which is based on ideas from Bayesian statistics, involves creating an ensemble of exchange-correlation functionals by comparing with an experimental database of binding energies...

  1. A monequillibrium mary-body systems IV: Respouse function theory

    International Nuclear Information System (INIS)

    Luzzi, R.; Vasconcellos, A.R.; Algarte, A.C.S.

    1987-01-01

    A response function theory for many-body systems arbitrarily away from equilibrium is presented. It is based on the nonequilibrium statistical operator method fully described in a previous article. A formal theory is presented evaluation of transition probabilties and the average values of dynamical quantities in far-from-equilibrium many-body systems under the action of external perturbations. A nonequilibrium thermodynamic Green's function algorithn appropriate for the calculation of response functions and scattering cross sections in terms of a generalized fluctuation-dissipation theorem for far-from-equilibrium systems is also derived. (author) [pt

  2. Complex analysis a modern first course in function theory

    CERN Document Server

    Muir, Jerry R

    2015-01-01

    A thorough introduction to the theory of complex functions emphasizing the beauty, power, and counterintuitive nature of the subject Written with a reader-friendly approach, Complex Analysis: A Modern First Course in Function Theory features a self-contained, concise development of the fundamental principles of complex analysis. After laying groundwork on complex numbers and the calculus and geometric mapping properties of functions of a complex variable, the author uses power series as a unifying theme to define and study the many rich and occasionally surprising properties of analytic fun

  3. Power functional theory for the dynamic test particle limit

    International Nuclear Information System (INIS)

    Brader, Joseph M; Schmidt, Matthias

    2015-01-01

    For classical Brownian systems both in and out of equilibrium we extend the power functional formalism of Schmidt and Brader (2013 J. Chem. Phys. 138 214101) to mixtures of different types of particles. We apply the framework to develop an exact dynamical test particle theory for the self and distinct parts of the van Hove function, which characterize tagged and collective particle motion. The memory functions that induce non-Markovian dynamics are related to functional derivatives of the excess (over ideal) free power dissipation functional. The method offers an alternative to the recently found nonequilibrium Ornstein–Zernike relation for dynamic pair correlation functions. (paper)

  4. Carotenoids assist in cyanobacterial Photosystem II assembly and function

    Directory of Open Access Journals (Sweden)

    Tomas eZakar

    2016-03-01

    Full Text Available Carotenoids (carotenes and xanthophylls are ubiquitous constituents of living organisms. They are protective agents against oxidative stresses and serve as modulators of membrane microviscosity. As antioxidants they can protect photosynthetic organisms from free radicals like reactive oxygen species that originate from water splitting, the first step of photosynthesis. We summarize the structural and functional roles of carotenoids in connection with cyanobacterial Photosystem II. Although carotenoids are hydrophobic molecules, their complexes with proteins also allow cytoplasmic localization. In cyanobacterial cells such complexes are called orange carotenoid proteins, and they protect Photosystem II and Photosystem I by preventing their overexcitation through phycobilisomes. Recently it has been observed that carotenoids are not only required for the proper functioning, but also for the structural stability of phycobilisomes.

  5. Functional architecture of higher plant photosystem II supercomplexes

    OpenAIRE

    Caffarri, Stefano; Kouřil, Roman; Kereïche, Sami; Boekema, Egbert J; Croce, Roberta

    2009-01-01

    Photosystem II (PSII) is a large multiprotein complex, which catalyses water splitting and plastoquinone reduction necessary to transform sunlight into chemical energy. Detailed functional and structural studies of the complex from higher plants have been hampered by the impossibility to purify it to homogeneity. In this work, homogeneous preparations ranging from a newly identified particle composed by a monomeric core and antenna proteins to the largest C2S2M2 supercomplex were isolated. Ch...

  6. On unified field theories, dynamical torsion and geometrical models: II

    International Nuclear Information System (INIS)

    Cirilo-Lombardo, D.J.

    2011-01-01

    We analyze in this letter the same space-time structure as that presented in our previous reference (Part. Nucl, Lett. 2010. V.7, No.5. P.299-307), but relaxing now the condition a priori of the existence of a potential for the torsion. We show through exact cosmological solutions from this model, where the geometry is Euclidean RxO 3 ∼ RxSU(2), the relation between the space-time geometry and the structure of the gauge group. Precisely this relation is directly connected with the relation of the spin and torsion fields. The solution of this model is explicitly compared with our previous ones and we find that: i) the torsion is not identified directly with the Yang-Mills type strength field, ii) there exists a compatibility condition connected with the identification of the gauge group with the geometric structure of the space-time: this fact leads to the identification between derivatives of the scale factor a with the components of the torsion in order to allow the Hosoya-Ogura ansatz (namely, the alignment of the isospin with the frame geometry of the space-time), and iii) of two possible structures of the torsion the 'tratorial' form (the only one studied here) forbid wormhole configurations, leading only to cosmological instanton space-time in eternal expansion

  7. Iron(II) and Iron(III) Spin Crossover: Toward an Optimal Density Functional

    DEFF Research Database (Denmark)

    Siig, Oliver S; Kepp, Kasper P.

    2018-01-01

    Spin crossover (SCO) plays a major role in biochemistry, catalysis, materials, and emerging technologies such as molecular electronics and sensors, and thus accurate prediction and design of SCO systems is of high priority. However, the main tool for this purpose, density functional theory (DFT......), is very sensitive to applied methodology. The most abundant SCO systems are Fe(II) and Fe(III) systems. Even with average good agreement, a functional may be significantly more accurate for Fe(II) or Fe(III) systems, preventing balanced study of SCO candidates of both types. The present work investigates....../precise, inaccurate/imprecise) are observed. More generally, our work illustrates the importance not only of overall accuracy but also of balanced accuracy for systems likely to occur in context....

  8. A pair density functional theory utilizing the correlated wave function

    International Nuclear Information System (INIS)

    Higuchi, M; Higuchi, K

    2009-01-01

    We propose a practical scheme for calculating the ground-state pair density (PD) by utilizing the correlated wave function. As the correlated wave function, we adopt a linear combination of the single Slater determinants that are constructed from the solutions of the initial scheme [Higuchi M and Higuchi K 2007 Physica B 387, 117]. The single-particle equation is derived by performing the variational principle within the set of PDs that are constructed from such correlated wave functions. Since the search region of the PD is substantially extended as compared with the initial scheme, it is expected that the present scheme can cover more correlation effects. The single-particle equation is practical, and may be easily applied to actual calculations.

  9. Belief Functions: Theory and Applications - Proceedings of the 2nd International Conference on Belief Functions

    CERN Document Server

    Masson, Marie-Hélène

    2012-01-01

    The theory of belief functions, also known as evidence theory or Dempster-Shafer theory, was first introduced by Arthur P. Dempster in the context of statistical inference, and was later developed by Glenn Shafer as a general framework for modeling epistemic uncertainty. These early contributions have been the starting points of many important developments, including the Transferable Belief Model and the Theory of Hints. The theory of belief functions is now well established as a general framework for reasoning with uncertainty, and has well understood connections to other frameworks such as probability, possibility and imprecise probability theories.   This volume contains the proceedings of the 2nd International Conference on Belief Functions that was held in Compiègne, France on 9-11 May 2012. It gathers 51 contributions describing recent developments both on theoretical issues (including approximation methods, combination rules, continuous belief functions, graphical models and independence concepts) an...

  10. General quadratic gauge theory: constraint structure, symmetries and physical functions

    Energy Technology Data Exchange (ETDEWEB)

    Gitman, D M [Institute of Physics, University of Sao Paulo (Brazil); Tyutin, I V [Lebedev Physics Institute, Moscow (Russian Federation)

    2005-06-17

    How can we relate the constraint structure and constraint dynamics of the general gauge theory in the Hamiltonian formulation to specific features of the theory in the Lagrangian formulation, especially relate the constraint structure to the gauge transformation structure of the Lagrangian action? How can we construct the general expression for the gauge charge if the constraint structure in the Hamiltonian formulation is known? Whether we can identify the physical functions defined as commuting with first-class constraints in the Hamiltonian formulation and the physical functions defined as gauge invariant functions in the Lagrangian formulation? The aim of the present paper is to consider the general quadratic gauge theory and to answer the above questions for such a theory in terms of strict assertions. To fulfil such a programme, we demonstrate the existence of the so-called superspecial phase-space variables in terms of which the quadratic Hamiltonian action takes a simple canonical form. On the basis of such a representation, we analyse a functional arbitrariness in the solutions of the equations of motion of the quadratic gauge theory and derive the general structure of symmetries by analysing a symmetry equation. We then use these results to identify the two definitions of physical functions and thus prove the Dirac conjecture.

  11. Globally conformal invariant gauge field theory with rational correlation functions

    CERN Document Server

    Nikolov, N M; Todorov, I T; CERN. Geneva; Todorov, Ivan T.

    2003-01-01

    Operator product expansions (OPE) for the product of a scalar field with its conjugate are presented as infinite sums of bilocal fields $V_{\\kappa} (x_1, x_2)$ of dimension $(\\kappa, \\kappa)$. For a {\\it globally conformal invariant} (GCI) theory we write down the OPE of $V_{\\kappa}$ into a series of {\\it twist} (dimension minus rank) $2\\kappa$ symmetric traceless tensor fields with coefficients computed from the (rational) 4-point function of the scalar field. We argue that the theory of a GCI hermitian scalar field ${\\cal L} (x)$ of dimension 4 in $D = 4$ Minkowski space such that the 3-point functions of a pair of ${\\cal L}$'s and a scalar field of dimension 2 or 4 vanish can be interpreted as the theory of local observables of a conformally invariant fixed point in a gauge theory with Lagrangian density ${\\cal L} (x)$.

  12. Special functions and the theory of group representations

    CERN Document Server

    Vilenkin, N Ja

    1968-01-01

    A standard scheme for a relation between special functions and group representation theory is the following: certain classes of special functions are interpreted as matrix elements of irreducible representations of a certain Lie group, and then properties of special functions are related to (and derived from) simple well-known facts of representation theory. The book combines the majority of known results in this direction. In particular, the author describes connections between the exponential functions and the additive group of real numbers (Fourier analysis), Legendre and Jacobi polynomials and representations of the group SU(2), and the hypergeometric function and representations of the group SL(2,R), as well as many other classes of special functions.

  13. Structure functions of hadrons in the QCD effective theory

    International Nuclear Information System (INIS)

    Shigetani, Takayuki

    1996-01-01

    We study the structure functions of hadrons with the low energy effective theory of QCD. We try to clarify a link between the low energy effective theory, where non-perturbative dynamics is essential, and the high energy deep inelastic scattering experiment. We calculate the leading twist matrix elements of the structure function at the low energy model scale within the effective theory. Calculated structure functions are evoluted to the high momentum scale with the help of the perturbative QCD, and compared with the experimental data. Through the comparison of the model calculations with the experiment, we discuss how the non-perturbative dynamics of the effective theory is reflected in the deep inelastic phenomena. We first evaluate the structure functions of the pseudoscalar mesons using the NJL model. The resulting structure functions show reasonable agreements with experiments. We study then the quark distribution functions of the nucleon using a covariant quark-diquark model. We calculate three leading twist distribution functions, spin-independent f 1 (x), longitudinal spin distribution g 1 (x), and chiral-odd transversity spin distribution h 1 (x). The results for f 1 (x) and g 1 (x) turn out to be consistent with available experiments because of the strong spin-0 diquark correlation. (author)

  14. Quantum field theory II introductions to quantum gravity, supersymmetry and string theory

    CERN Document Server

    Manoukian, Edouard B

    2016-01-01

    This book takes a pedagogical approach to explaining quantum gravity, supersymmetry and string theory in a coherent way. It is aimed at graduate students and researchers in quantum field theory and high-energy physics. The first part of the book introduces quantum gravity, without requiring previous knowledge of general relativity (GR). The necessary geometrical aspects are derived afresh leading to explicit general Lagrangians for gravity, including that of general relativity. The quantum aspect of gravitation, as described by the graviton, is introduced and perturbative quantum GR is discussed. The Schwinger-DeWitt formalism is developed to compute the one-loop contribution to the theory and renormalizability aspects of the perturbative theory are also discussed. This follows by introducing only the very basics of a non-perturbative, background-independent, formulation of quantum gravity, referred to as “loop quantum gravity”, which gives rise to a quantization of space. In the second part the author in...

  15. β-function in a noncovariant Yang-Mills theory

    International Nuclear Information System (INIS)

    Nielsen, H.B.; Ninomiya, M.

    1978-05-01

    The betafunction for a noncovariant pure Yang-Mills theory is calculated in perturbation theory to lowest order in the coupling constant and in the deviation from covariance. The authors use the methods developed by DeWitt, Hawking and Dowker. The β-function shows that Lorentz invariance becomes more and more accurate as one goes toward smaller mass scales. The relative deviation of the coupling constant set from covariance diminishes towards lower mass scales as αsub(s)sup(-7/11), where αsub(s) is the QCD 'fine structure constant', for a pure (noncovariant) Yang-Mills theory. (Auth.)

  16. Numerical stochastic perturbation theory in the Schroedinger functional

    International Nuclear Information System (INIS)

    Brambilla, Michele; Di Renzo, Francesco; Hesse, Dirk; Dalla Brida, Mattia; Sint, Stefan; Deutsches Elektronen-Synchrotron

    2013-11-01

    The Schroedinger functional (SF) is a powerful and widely used tool for the treatment of a variety of problems in renormalization and related areas. Albeit offering many conceptual advantages, one major downside of the SF scheme is the fact that perturbative calculations quickly become cumbersome with the inclusion of higher orders in the gauge coupling and hence the use of an automated perturbation theory framework is desirable. We present the implementation of the SF in numerical stochastic perturbation theory (NSPT) and compare first results for the running coupling at two loops in pure SU(3) Yang-Mills theory with the literature.

  17. Numerical stochastic perturbation theory in the Schroedinger functional

    Energy Technology Data Exchange (ETDEWEB)

    Brambilla, Michele; Di Renzo, Francesco; Hesse, Dirk [Parma Univ. (Italy); INFN, Parma (Italy); Dalla Brida, Mattia [Trinity College Dublin (Ireland). School of Mathematics; Sint, Stefan [Trinity College Dublin (Ireland). School of Mathematics; Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC

    2013-11-15

    The Schroedinger functional (SF) is a powerful and widely used tool for the treatment of a variety of problems in renormalization and related areas. Albeit offering many conceptual advantages, one major downside of the SF scheme is the fact that perturbative calculations quickly become cumbersome with the inclusion of higher orders in the gauge coupling and hence the use of an automated perturbation theory framework is desirable. We present the implementation of the SF in numerical stochastic perturbation theory (NSPT) and compare first results for the running coupling at two loops in pure SU(3) Yang-Mills theory with the literature.

  18. King's theory of goal attainment: exploring functional status.

    Science.gov (United States)

    Caceres, Billy A

    2015-04-01

    Imogene King's Theory of Goal Attainment provides a schema for nurses interested in functional status. However, the lack of a uniform definition for functional status has hindered development of a concise understanding of this phenomenon. Functional status is particularly important to nurses who are concerned with the safety and wellbeing of clients. With healthcare's increased focus on client-family-centered care it is important to develop innovative approaches for evaluating functional status that incorporate the client-family perspective. King's focus on mutual decision-making is an underutilized resource that can provide great insight into the study and understanding of functional status. © The Author(s) 2015.

  19. Uniform magnetic fields in density-functional theory

    Science.gov (United States)

    Tellgren, Erik I.; Laestadius, Andre; Helgaker, Trygve; Kvaal, Simen; Teale, Andrew M.

    2018-01-01

    We construct a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional density functional theory and Current-Density Functional Theory (CDFT). In the intermediate theory, which we term linear vector potential-DFT (LDFT), the basic variables are the density, the canonical momentum, and the paramagnetic contribution to the magnetic moment. Both a constrained-search formulation and a convex formulation in terms of Legendre-Fenchel transformations are constructed. Many theoretical issues in CDFT find simplified analogs in LDFT. We prove results concerning N-representability, Hohenberg-Kohn-like mappings, existence of minimizers in the constrained-search expression, and a restricted analog to gauge invariance. The issue of additivity of the energy over non-interacting subsystems, which is qualitatively different in LDFT and CDFT, is also discussed.

  20. Note on Nahm's partition function of the dual spectrum II

    CERN Document Server

    Minimi, M

    1977-01-01

    For pt.I see CERN publication TH2240. In part I, in considering the Nahm dual resonance mass spectra theory, it was noticed that there is another modular form; a generating function that transforms automorphically under T:w to -1/w and would realize the Veneziano dualism. The group structure associated with this form is studied since it appears, to the authors, to be more natural than Nahm's original. (6 refs).

  1. The properties of tagged lattice fluids: II. Velocity correlation functions

    International Nuclear Information System (INIS)

    Binder, P.M.; d'Humieres, D.; Poujol, L.

    1988-01-01

    We report preliminary measurements of the velocity autocorrelation function for a tagged particle in a lattice gas. These measurements agree with the Boltzmann-level theory. The Green-Kubo integration of these measurements agrees with theoretical predictions for the diffusion coefficient. To within the error bars of the simulations (3 /times/ 10/sup /minus/3/) we observe no long-time tails. 9 refs., 1 fig., 1 tab

  2. Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer.

    Science.gov (United States)

    Ghosh, Soumen; Sonnenberger, Andrew L; Hoyer, Chad E; Truhlar, Donald G; Gagliardi, Laura

    2015-08-11

    The correct description of charge transfer in ground and excited states is very important for molecular interactions, photochemistry, electrochemistry, and charge transport, but it is very challenging for Kohn-Sham (KS) density functional theory (DFT). KS-DFT exchange-correlation functionals without nonlocal exchange fail to describe both ground- and excited-state charge transfer properly. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory with a new type of density functional called an on-top density functional. Here we have used MC-PDFT to study challenging ground- and excited-state charge-transfer processes by using on-top density functionals obtained by translating KS exchange-correlation functionals. For ground-state charge transfer, MC-PDFT performs better than either the PBE exchange-correlation functional or CASPT2 wave function theory. For excited-state charge transfer, MC-PDFT (unlike KS-DFT) shows qualitatively correct behavior at long-range with great improvement in predicted excitation energies.

  3. Finite volume gauge theory partition functions in three dimensions

    International Nuclear Information System (INIS)

    Szabo, Richard J.

    2005-01-01

    We determine the fermion mass dependence of Euclidean finite volume partition functions for three-dimensional QCD in the ε-regime directly from the effective field theory of the pseudo-Goldstone modes by using zero-dimensional non-linear σ-models. New results are given for an arbitrary number of flavours in all three cases of complex, pseudo-real and real fermions, extending some previous considerations based on random matrix theory. They are used to describe the microscopic spectral correlation functions and smallest eigenvalue distributions of the QCD 3 Dirac operator, as well as the corresponding massive spectral sum rules

  4. The Riemann zeta-function theory and applications

    CERN Document Server

    Ivic, Aleksandar

    2003-01-01

    ""A thorough and easily accessible account.""-MathSciNet, Mathematical Reviews on the Web, American Mathematical Society. This extensive survey presents a comprehensive and coherent account of Riemann zeta-function theory and applications. Starting with elementary theory, it examines exponential integrals and exponential sums, the Voronoi summation formula, the approximate functional equation, the fourth power moment, the zero-free region, mean value estimates over short intervals, higher power moments, and omega results. Additional topics include zeros on the critical line, zero-density estim

  5. A simple theory of motor protein kinetics and energetics. II.

    Science.gov (United States)

    Qian, H

    2000-01-10

    A three-state stochastic model of motor protein [Qian, Biophys. Chem. 67 (1997) pp. 263-267] is further developed to illustrate the relationship between the external load on an individual motor protein in aqueous solution with various ATP concentrations and its steady-state velocity. A wide variety of dynamic motor behavior are obtained from this simple model. For the particular case of free-load translocation being the most unfavorable step within the hydrolysis cycle, the load-velocity curve is quasi-linear, V/Vmax = (cF/Fmax-c)/(1-c), in contrast to the hyperbolic relationship proposed by A.V. Hill for macroscopic muscle. Significant deviation from the linearity is expected when the velocity is less than 10% of its maximal (free-load) value--a situation under which the processivity of motor diminishes and experimental observations are less certain. We then investigate the dependence of load-velocity curve on ATP (ADP) concentration. It is shown that the free load Vmax exhibits a Michaelis-Menten like behavior, and the isometric Fmax increases linearly with ln([ATP]/[ADP]). However, the quasi-linear region is independent of the ATP concentration, yielding an apparently ATP-independent maximal force below the true isometric force. Finally, the heat production as a function of ATP concentration and external load are calculated. In simple terms and solved with elementary algebra, the present model provides an integrated picture of biochemical kinetics and mechanical energetics of motor proteins.

  6. Higher genus partition functions of meromorphic conformal field theories

    International Nuclear Information System (INIS)

    Gaberdiel, Matthias R.; Volpato, Roberto

    2009-01-01

    It is shown that the higher genus vacuum amplitudes of a meromorphic conformal field theory determine the affine symmetry of the theory uniquely, and we give arguments that suggest that also the representation content with respect to this affine symmetry is specified, up to automorphisms of the finite Lie algebra. We illustrate our findings with the self-dual theories at c = 16 and c = 24; in particular, we give an elementary argument that shows that the vacuum amplitudes of the E 8 x E 8 theory and the Spin(32)/Z 2 theory differ at genus g = 5. The fact that the discrepancy only arises at rather high genus is a consequence of the modular properties of higher genus amplitudes at small central charges. In fact, we show that for c ≤ 24 the genus one partition function specifies already the partition functions up to g ≤ 4 uniquely. Finally we explain how our results generalise to non-meromorphic conformal field theories.

  7. Open-system Kohn-Sham density functional theory.

    Science.gov (United States)

    Zhou, Yongxi; Ernzerhof, Matthias

    2012-03-07

    A simple model for electron transport through molecules is provided by the source-sink potential (SSP) method [F. Goyer, M. Ernzerhof, and M. Zhuang, J. Chem. Phys. 126, 144104 (2007)]. In SSP, the boundary conditions of having an incoming and outgoing electron current are enforced through complex potentials that are added to the Hamiltonian. Depending on the sign of the imaginary part of the potentials, current density is generated or absorbed. In this way, a finite system can be used to model infinite molecular electronic devices. The SSP has originally been developed for the Hückel method and subsequently it has been extended [F. Goyer and M. Ernzerhof, J. Chem. Phys. 134, 174101 (2011)] to the Hubbard model. Here we present a step towards its generalization for first-principles electronic structure theory methods. In particular, drawing on our earlier work, we discuss a new generalized density functional theory for complex non-Hermitian Hamiltonians. This theory enables us to combine SSP and Kohn-Sham theory to obtain a method for the description of open systems that exchange current density with their environment. Similarly, the Hartree-Fock method is extended to the realm of non-Hermitian, SSP containing Hamiltonians. As a proof of principle, we present the first applications of complex-density functional theory (CODFT) as well as non-Hermitian Hartree-Fock theory to electron transport through molecules. © 2012 American Institute of Physics

  8. Extending density functional embedding theory for covalently bonded systems.

    Science.gov (United States)

    Yu, Kuang; Carter, Emily A

    2017-12-19

    Quantum embedding theory aims to provide an efficient solution to obtain accurate electronic energies for systems too large for full-scale, high-level quantum calculations. It adopts a hierarchical approach that divides the total system into a small embedded region and a larger environment, using different levels of theory to describe each part. Previously, we developed a density-based quantum embedding theory called density functional embedding theory (DFET), which achieved considerable success in metals and semiconductors. In this work, we extend DFET into a density-matrix-based nonlocal form, enabling DFET to study the stronger quantum couplings between covalently bonded subsystems. We name this theory density-matrix functional embedding theory (DMFET), and we demonstrate its performance in several test examples that resemble various real applications in both chemistry and biochemistry. DMFET gives excellent results in all cases tested thus far, including predicting isomerization energies, proton transfer energies, and highest occupied molecular orbital-lowest unoccupied molecular orbital gaps for local chromophores. Here, we show that DMFET systematically improves the quality of the results compared with the widely used state-of-the-art methods, such as the simple capped cluster model or the widely used ONIOM method.

  9. Two- and three-point functions in Liouville theory

    International Nuclear Information System (INIS)

    Dorn, H.; Otto, H.J.

    1994-04-01

    Based on our generalization of the Goulian-Li continuation in the power of the 2D cosmological term we construct the two and three-point correlation functions for Liouville exponentials with generic real coefficients. As a strong argument in favour of the procedure we prove the Liouville equation of motion on the level of three-point functions. The analytical structure of the correlation functions as well as some of its consequences for string theory are discussed. This includes a conjecture on the mass shell condition for excitations of noncritical strings. We also make a comment concerning the correlation functions of the Liouville field itself. (orig.)

  10. Estimations for the Schwinger functions of relativistic quantum field theories

    International Nuclear Information System (INIS)

    Mayer, C.D.

    1981-01-01

    Schwinger functions of a relativistic neutral scalar field the basing test function space of which is S or D are estimated by methods of the analytic continuation. Concerning the behaviour in coincident points it is shown: The two-point singularity of the n-point Schwinger function of a field theory is dominated by an inverse power of the distance of both points modulo a multiplicative constant, if the other n-2 points a sufficiently distant and remain fixed. The power thereby, depends only on n. Using additional conditions on the field the independence of the power on n may be proved. Concerning the behaviour at infinite it is shown: The n-point Schwinger functions of a field theory are globally bounded, if the minimal distance of the arguments is positive. The bound depends only on n and the minimal distance of the arguments. (orig.) [de

  11. Donaldson-Witten theory and indefinite theta functions

    Science.gov (United States)

    Korpas, Georgios; Manschot, Jan

    2017-11-01

    We consider partition functions with insertions of surface operators of topologically twisted N=2 , SU(2) supersymmetric Yang-Mills theory, or Donaldson-Witten theory for short, on a four-manifold. If the metric of the compact four-manifold has positive scalar curvature, Moore and Witten have shown that the partition function is completely determined by the integral over the Coulomb branch parameter a, while more generally the Coulomb branch integral captures the wall-crossing behavior of both Donaldson polynomials and Seiberg-Witten invariants. We show that after addition of a \\overlineQ -exact surface operator to the Moore-Witten integrand, the integrand can be written as a total derivative to the anti-holomorphic coordinate ā using Zwegers' indefinite theta functions. In this way, we reproduce Göttsche's expressions for Donaldson invariants of rational surfaces in terms of indefinite theta functions for any choice of metric.

  12. Geometric theory of functions of a complex variable

    CERN Document Server

    Goluzin, G M

    1969-01-01

    This book is based on lectures on geometric function theory given by the author at Leningrad State University. It studies univalent conformal mapping of simply and multiply connected domains, conformal mapping of multiply connected domains onto a disk, applications of conformal mapping to the study of interior and boundary properties of analytic functions, and general questions of a geometric nature dealing with analytic functions. The second Russian edition upon which this English translation is based differs from the first mainly in the expansion of two chapters and in the addition of a long survey of more recent developments. The book is intended for readers who are already familiar with the basics of the theory of functions of one complex variable.

  13. From static to temporal network theory: Applications to functional brain connectivity

    Directory of Open Access Journals (Sweden)

    William Hedley Thompson

    2017-06-01

    Full Text Available Network neuroscience has become an established paradigm to tackle questions related to the functional and structural connectome of the brain. Recently, interest has been growing in examining the temporal dynamics of the brain’s network activity. Although different approaches to capturing fluctuations in brain connectivity have been proposed, there have been few attempts to quantify these fluctuations using temporal network theory. This theory is an extension of network theory that has been successfully applied to the modeling of dynamic processes in economics, social sciences, and engineering article but it has not been adopted to a great extent within network neuroscience. The objective of this article is twofold: (i to present a detailed description of the central tenets of temporal network theory and describe its measures, and; (ii to apply these measures to a resting-state fMRI dataset to illustrate their utility. Furthermore, we discuss the interpretation of temporal network theory in the context of the dynamic functional brain connectome. All the temporal network measures and plotting functions described in this article are freely available as the Python package Teneto. Temporal network theory is a subfield of network theory that has had limited application to date within network neuroscience. The aims of this work are to introduce temporal network theory, define the metrics relevant to the context of network neuroscience, and illustrate their potential by analyzing a resting-state fMRI dataset. We found both between-subjects and between-task differences that illustrate the potential for these tools to be applied in a wider context. Our tools for analyzing temporal networks have been released in a Python package called Teneto.

  14. Functional Interdependence Theory: An Evolutionary Account of Social Situations.

    Science.gov (United States)

    Balliet, Daniel; Tybur, Joshua M; Van Lange, Paul A M

    2017-11-01

    Social interactions are characterized by distinct forms of interdependence, each of which has unique effects on how behavior unfolds within the interaction. Despite this, little is known about the psychological mechanisms that allow people to detect and respond to the nature of interdependence in any given interaction. We propose that interdependence theory provides clues regarding the structure of interdependence in the human ancestral past. In turn, evolutionary psychology offers a framework for understanding the types of information processing mechanisms that could have been shaped under these recurring conditions. We synthesize and extend these two perspectives to introduce a new theory: functional interdependence theory (FIT). FIT can generate testable hypotheses about the function and structure of the psychological mechanisms for inferring interdependence. This new perspective offers insight into how people initiate and maintain cooperative relationships, select social partners and allies, and identify opportunities to signal social motives.

  15. Non-perturbative Green functions in quantum gauge theories

    International Nuclear Information System (INIS)

    Shabanov, S.V.

    1991-01-01

    Non-perturbative Green functions for gauge invariant variables are considered. The Green functions are found to be modified as compared with the usual ones in a definite gauge because of a physical configuration space (PCS) reduction. In the Yang-Mills theory with fermions this phenomenon follows from the Singer theorem about the absence of a global gauge condition for the fields tensing to zero at spatial infinity. 20 refs

  16. A classical density functional theory of ionic liquids.

    Science.gov (United States)

    Forsman, Jan; Woodward, Clifford E; Trulsson, Martin

    2011-04-28

    We present a simple, classical density functional approach to the study of simple models of room temperature ionic liquids. Dispersion attractions as well as ion correlation effects and excluded volume packing are taken into account. The oligomeric structure, common to many ionic liquid molecules, is handled by a polymer density functional treatment. The theory is evaluated by comparisons with simulations, with an emphasis on the differential capacitance, an experimentally measurable quantity of significant practical interest.

  17. An information theory framework for dynamic functional domain connectivity.

    Science.gov (United States)

    Vergara, Victor M; Miller, Robyn; Calhoun, Vince

    2017-06-01

    Dynamic functional network connectivity (dFNC) analyzes time evolution of coherent activity in the brain. In this technique dynamic changes are considered for the whole brain. This paper proposes an information theory framework to measure information flowing among subsets of functional networks call functional domains. Our method aims at estimating bits of information contained and shared among domains. The succession of dynamic functional states is estimated at the domain level. Information quantity is based on the probabilities of observing each dynamic state. Mutual information measurement is then obtained from probabilities across domains. Thus, we named this value the cross domain mutual information (CDMI). Strong CDMIs were observed in relation to the subcortical domain. Domains related to sensorial input, motor control and cerebellum form another CDMI cluster. Information flow among other domains was seldom found. Other methods of dynamic connectivity focus on whole brain dFNC matrices. In the current framework, information theory is applied to states estimated from pairs of multi-network functional domains. In this context, we apply information theory to measure information flow across functional domains. Identified CDMI clusters point to known information pathways in the basal ganglia and also among areas of sensorial input, patterns found in static functional connectivity. In contrast, CDMI across brain areas of higher level cognitive processing follow a different pattern that indicates scarce information sharing. These findings show that employing information theory to formally measured information flow through brain domains reveals additional features of functional connectivity. Copyright © 2017 Elsevier B.V. All rights reserved.

  18. Thiol-functionalized polysilsesquioxane as efficient adsorbent for adsorption of Hg(II) and Mn(II) from aqueous solution

    International Nuclear Information System (INIS)

    Niu, Yuzhong; Qu, Rongjun; Liu, Xiguang; Mu, Lei; Bu, Baihui; Sun, Yuting; Chen, Hou; Meng, Yangfeng; Meng, Lina; Cheng, Lin

    2014-01-01

    Highlights: • PMPSQ was promising adsorbent for the removal of Hg(II) and Mn(II). • The adsorption kinetics followed the pseudo-second-order model. • The adsorption isotherms can be described by the monolayer Langmuir model. • The adsorption was controlled by film diffusion and chemical ion-exchange mechanism. - Abstract: Thiol-functionalized polysilsesquioxane was synthesized and used for the adsorption of Hg(II) and Mn(II) from aqueous solution. Results showed that the optimal pH was about 6 and 5 for Hg(II) and Mn(II), respectively. Adsorption kinetics showed that the adsorption equilibriums were established within 100 min and followed pseudo-second-order model. Adsorption isotherms revealed that the adsorption capacities increased with the increasing of temperature. The adsorption was found to be well described by the monolayer Langmuir isotherm model and took place by chemical ion-exchange mechanism. The thermodynamic properties indicated the adsorption processes were spontaneous and endothermic nature. Selectively adsorption showed that PMPSQ can selectively adsorb Hg(II) from binary ion systems in the presence of the coexistent ions Mn(II), Cu(II), Pb(II), Co(II), and Ni(II). Based on the results, it is concluded that PMPSQ had comparable high adsorption efficiency and could be potentially used for the removal of Hg(II) and Mn(II) from aqueous solution

  19. New Hypothesis and Theory about Functions of Sleep and Dreams

    Directory of Open Access Journals (Sweden)

    Nikola N. Ilanković

    2014-03-01

    Conclusion: IEP-P1 could be a new biological marker to distinction of sleep organization in different psychotic states and other states of altered consciousness. The developed statistical models could be the basis for new hypothesis and theories about functions of sleep and dreams.

  20. Density functional theory in surface science and heterogeneous catalysis

    DEFF Research Database (Denmark)

    Nørskov, Jens Kehlet; Scheffler, M.; Toulhoat, H.

    2006-01-01

    Solid surfaces are used extensively as catalysts throughout the chemical industry, in the energy sector, and in environmental protection. Recently, density functional theory has started providing new insight into the atomic-scale mechanisms of heterogeneous catalysis, helping to interpret the large...

  1. On two functional equations originating from number theory

    Indian Academy of Sciences (India)

    On two functional equations originating from number theory. JAEYOUNG CHUNG1 and JEONGWOOK CHANG2,∗. 1Department of Mathematics, Kunsan National University, Kunsan, 573-701, Korea. 2Department of Mathematics Education, Dankook University, Yongin 448-701, Korea. *Corresponding author. E-mail: ...

  2. Theory of Mind and Executive Function in Chinese Preschool Children

    Science.gov (United States)

    Duh, Shinchieh; Paik, Jae H.; Miller, Patricia H.; Gluck, Stephanie C.; Li, Hui; Himelfarb, Igor

    2016-01-01

    Cross-cultural research on children's theory of mind (ToM) understanding has raised questions about its developmental sequence and relationship with executive function (EF). The current study examined how ToM develops (using the tasks from Wellman & Liu, 2004) in relation to 2 EF skills (conflict inhibition, working memory) in 997 Chinese…

  3. Applications of Density Functional Theory in Soft Condensed Matter

    Science.gov (United States)

    Löwen, Hartmut

    Applications of classical density functional theory (DFT) to soft matter systems like colloids, liquid crystals and polymer solutions are discussed with a focus on the freezing transition and on nonequilibrium Brownian dynamics. First, after a brief reminder of equilibrium density functional theory, DFT is applied to the freezing transition of liquids into crystalline lattices. In particular, spherical particles with radially symmetric pair potentials will be treated (like hard spheres, the classical one-component plasma or Gaussian-core particles). Second, the DFT will be generalized towards Brownian dynamics in order to tackle nonequilibrium problems. After a general introduction to Brownian dynamics using the complementary Smoluchowski and Langevin pictures appropriate for the dynamics of colloidal suspensions, the dynamical density functional theory (DDFT) will be derived from the Smoluchowski equation. This will be done first for spherical particles (e.g. hard spheres or Gaussian-cores) without hydrodynamic interactions. Then we show how to incorporate hydrodynamic interactions between the colloidal particles into the DDFT framework and compare to Brownian dynamics computer simulations. Third orientational degrees of freedom (rod-like particles) will be considered as well. In the latter case, the stability of intermediate liquid crystalline phases (isotropic, nematic, smectic-A, plastic crystals etc) can be predicted. Finally, the corresponding dynamical extension of density functional theory towards orientational degrees of freedom is proposed and the collective behaviour of "active" (self-propelled) Brownian particles is briefly discussed.

  4. Time-dependent quantum fluid density functional theory of hydrogen ...

    Indian Academy of Sciences (India)

    A time-dependent generalized non-linear Schrödinger equation (GNLSE) of motion was earlier derived in our laboratory by combining density functional theory and quantum fluid dynamics in threedimensional space. In continuation of the work reported previously, the GNLSE is applied to provide additional knowledge on ...

  5. Basic concepts of Density Functional Theory: Electronic structure calculation

    International Nuclear Information System (INIS)

    Sharma, B. Indrajit

    2016-01-01

    We are looking for a material which possesses the required properties as demanded for technological applications. For this we have to repeat the preparation of the appropriate materials and its characterizations. So, before proceeding to experiments, one can study on computer generated structure and predict the properties of the desired material. To do this, a concept of Density Functional Theory comes out. (paper)

  6. Density-functional theory of atoms and molecules

    CERN Document Server

    Parr, Robert G

    1995-01-01

    Provides an account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. This book contains a discussion of the chemical potential and its derivatives. It is intended for physicists, chemists, and advanced students in chemistry.

  7. Generating functionals for quantum field theories with random potentials

    International Nuclear Information System (INIS)

    Jain, Mudit; Vanchurin, Vitaly

    2016-01-01

    We consider generating functionals for computing correlators in quantum field theories with random potentials. Examples of such theories include cosmological systems in context of the string theory landscape (e.g. cosmic inflation) or condensed matter systems with quenched disorder (e.g. spin glass). We use the so-called replica trick to define two different generating functionals for calculating correlators of the quantum fields averaged over a given distribution of random potentials. The first generating functional is appropriate for calculating averaged (in-out) amplitudes and involves a single replica of fields, but the replica limit is taken to an (unphysical) negative one number of fields outside of the path integral. When the number of replicas is doubled the generating functional can also be used for calculating averaged probabilities (squared amplitudes) using the in-in construction. The second generating functional involves an infinite number of replicas, but can be used for calculating both in-out and in-in correlators and the replica limits are taken to only a zero number of fields. We discuss the formalism in details for a single real scalar field, but the generalization to more fields or to different types of fields is straightforward. We work out three examples: one where the mass of scalar field is treated as a random variable and two where the functional form of interactions is random, one described by a Gaussian random field and the other by a Euclidean action in the field configuration space.

  8. Spontaneous symmetry breaking of (1+1)-dimensional φ4 theory in light-front field theory. II

    International Nuclear Information System (INIS)

    Pinsky, S.S.; van de Sande, B.

    1994-01-01

    We discuss spontaneous symmetry breaking of (1+1)-dimensional φ 4 theory in light-front field theory using a Tamm-Dancoff truncation. We show that, even though light-front field theory has a simple vacuum state which is an eigenstate of the full Hamiltonian, the field can develop a nonzero vacuum expectation value. This occurs because the zero mode of the field must satisfy an operator-valued constraint equation. In the context of (1+1)-dimensional φ 4 theory we present solutions to the constraint equation using a Tamm-Dancoff truncation to a finite number of particles and modes. We study the behavior of the zero mode as a function of coupling and Fock space truncation. The zero mode introduces new interactions into the Hamiltonian which breaks the Z 2 symmetry of the theory when the coupling is stronger than the critical coupling. We investigate the energy spectrum in the symmetric and broken phases, show that the theory does not break down in the vicinity of the critical coupling, and discuss the connection to perturbation theory. Finally, we study the spectrum of the field φ and show that, in the broken phase, the field is localized away from φ=0 as one would expect from equal-time calculations. We explicitly show that tunneling occurs

  9. The universal wave function interpretation of string theory

    International Nuclear Information System (INIS)

    Gang, Dr. Sha Zhi; Xiu, Rulin

    2016-01-01

    In this work, we will show that a deeper understanding of space-time provided by both quantum physics and general relativity can lead to a new way to understand string theory. This new way of understanding and applying string theory, the universal wave function interpretation of string theory (UWFIST), may yield to a more powerful string theory and testable prediction. We will show how to derive UWFIST and what new result we can obtain from UWFIST. We will demonstrate that UWFIST indicates that the observed space-time and all phenomena are the projections from the world-sheet hologram. UWFIST provides the possible source for dark energy and dark matter and the explanation about why the dark energy and dark matter is beyond the detection of our current detector. We will show that UWFIST may also yield correct prediction of the cosmological constant to be of the order 10-121 in the unit of Planck scale. It may also help us understand and derive the energy source for inflation and the flatness of our observed 4-dimensional universe. UWFIST may also make other testable predictions that may be detected by interferometers. We conclude that UWFIST has the potential to make string theory a more powerful physics theory that can yield testable predictions. It is worth further investigation by more physicists

  10. T-dualization of type II superstring theory in double space

    Energy Technology Data Exchange (ETDEWEB)

    Nikolic, B.; Sazdovic, B. [University of Belgrade, Institute of Physics Belgrade, Belgrade (Serbia)

    2017-03-15

    In this article we offer a new interpretation of the T-dualization procedure of type II superstring theory in the double space framework. We use the ghost free action of type II superstring in pure spinor formulation in approximation of constant background fields up to the quadratic terms. T-dualization along any subset of the initial coordinates, x{sup a}, is equivalent to the permutation of this subset with subset of the corresponding T-dual coordinates, y{sub a}, in double space coordinate Z{sup M} = (x{sup μ}, y{sub μ}). Requiring that the T-dual transformation law after the exchange x{sup a} <-> y{sub a} has the same form as the initial one, we obtain the T-dual NS-NS and NS-R background fields. The T-dual R-R field strength is determined up to one arbitrary constant under some assumptions. The compatibility between supersymmetry and T-duality produces a change of bar spinors and R-R field strength. If we dualize an odd number of dimensions x{sup a}, such a change flips type IIA/B to type II B/A. If we T-dualize the time-like direction, one imaginary unit i maps type II superstring theories to type II{sup *} ones. (orig.)

  11. Zeta functional equation on Jordan algebras of type II

    International Nuclear Information System (INIS)

    Kayoya, J.B.

    2003-10-01

    Using the Jordan algebras method, specially the properties of Peirce decomposition and the Frobenius transformation, we compute the coefficients of the zeta functional equation, in the case of Jordan algebras of Type II. As particular cases of our result, we can cite the case of V M (n, R) studied by Gelbart and Godement-Jacquet, and the case of V Herm(3, O s ) studied by Muro. Let us also mention, that recently, Bopp and Rubenthaler have obtained a more general result on the zeta functional equation by using methods based on the algebraic properties of regular graded algebras which are in one to one correspondence with simple Jordan algebras. The method used in this paper is a direct application of specific properties of Jordan algebras of Type H. (author)

  12. Dispersion correction derived from first principles for density functional theory and Hartree-Fock theory.

    Science.gov (United States)

    Guidez, Emilie B; Gordon, Mark S

    2015-03-12

    The modeling of dispersion interactions in density functional theory (DFT) is commonly performed using an energy correction that involves empirically fitted parameters for all atom pairs of the system investigated. In this study, the first-principles-derived dispersion energy from the effective fragment potential (EFP) method is implemented for the density functional theory (DFT-D(EFP)) and Hartree-Fock (HF-D(EFP)) energies. Overall, DFT-D(EFP) performs similarly to the semiempirical DFT-D corrections for the test cases investigated in this work. HF-D(EFP) tends to underestimate binding energies and overestimate intermolecular equilibrium distances, relative to coupled cluster theory, most likely due to incomplete accounting for electron correlation. Overall, this first-principles dispersion correction yields results that are in good agreement with coupled-cluster calculations at a low computational cost.

  13. Systemic Functional Theory: A Pickax of Textual Investigation

    Directory of Open Access Journals (Sweden)

    Taofeek Dalamu

    2017-03-01

    Full Text Available The study examines Systemic Functional Theory (SFT as a tool of examining text, and perhaps, text of any dimension as long as it falls within the grammatical organs of the clause. The author provides explanations for the theory from its relevant source(s. The chronological appreciation involves the efforts of Saussure, Firth, Malinowski, Hjelmslev, etc. However, Halliday’s insight seems prominent and upon which Systemic Functional Theory receives a global status that it has assumed today. Halliday constructs numerous concepts e.g. lexicogrammar, processes, cohesion, coherence, system, system network with background from traditional grammar and sociological tokens. In addition to that, the three metafunctions are characterized as its core operational concepts. Out of these, the mood system serves as the instrument of analysis of Psalm one utilized in this endeavor as a case study. Although the clauses fall within the profile of the indicative and imperative, the study reveals that some of the structures are inverted in order to propagate the intended messages. To that end, there are inverted indicative clauses expressed as inverted declarative statements, inverted imperative questions and inverted negativized polarity. In sum, Systemic Functional Theory is a facility for explaining different shapes of texts.

  14. Building a functional multiple intelligences theory to advance educational neuroscience.

    Science.gov (United States)

    Cerruti, Carlo

    2013-01-01

    A key goal of educational neuroscience is to conduct constrained experimental research that is theory-driven and yet also clearly related to educators' complex set of questions and concerns. However, the fields of education, cognitive psychology, and neuroscience use different levels of description to characterize human ability. An important advance in research in educational neuroscience would be the identification of a cognitive and neurocognitive framework at a level of description relatively intuitive to educators. I argue that the theory of multiple intelligences (MI; Gardner, 1983), a conception of the mind that motivated a past generation of teachers, may provide such an opportunity. I criticize MI for doing little to clarify for teachers a core misunderstanding, specifically that MI was only an anatomical map of the mind but not a functional theory that detailed how the mind actually processes information. In an attempt to build a "functional MI" theory, I integrate into MI basic principles of cognitive and neural functioning, namely interregional neural facilitation and inhibition. In so doing I hope to forge a path toward constrained experimental research that bears upon teachers' concerns about teaching and learning.

  15. Derivation of the density functional theory from the cluster expansion.

    Science.gov (United States)

    Hsu, J Y

    2003-09-26

    The density functional theory is derived from a cluster expansion by truncating the higher-order correlations in one and only one term in the kinetic energy. The formulation allows self-consistent calculation of the exchange correlation effect without imposing additional assumptions to generalize the local density approximation. The pair correlation is described as a two-body collision of bound-state electrons, and modifies the electron- electron interaction energy as well as the kinetic energy. The theory admits excited states, and has no self-interaction energy.

  16. Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

    DEFF Research Database (Denmark)

    Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.

    2008-01-01

    Time-dependent density functional theory (TD-DFT) and DFT-based multireference configuration interaction (DFT/MRCI) calculations are reported for a recently proposed benchmark set of 28 medium-sized organic molecules. Vertical excitation energies, oscillator strengths, and excited-state dipole...

  17. Covariant density functional theory beyond mean field and applications for nuclei far from stability

    International Nuclear Information System (INIS)

    Ring, P

    2010-01-01

    Density functional theory provides a very powerful tool for a unified microscopic description of nuclei all over the periodic table. It is not only successful in reproducing bulk properties of nuclear ground states such as binding energies, radii, or deformation parameters, but it also allows the investigation of collective phenomena, such as giant resonances and rotational excitations. However, it is based on the mean field concept and therefore it has its limits. We discuss here two methods based based on covariant density functional theory going beyond the mean field concept, (i) models with an energy dependent self energy allowing the coupling to complex configurations and a quantitative description of the width of giant resonances and (ii) methods of configuration mixing between Slater determinants with different deformation and orientation providing are very successful description of transitional nuclei and quantum phase transitions.

  18. Towards a comprehensive theory for He II: I. A zero-temperature hybrid approach

    International Nuclear Information System (INIS)

    Ghassib, H.B.; Khudeir, A.M.

    1982-09-01

    A simple hybrid approach based on a gauge theory as well as a Hartree formalism, is presented for He II at zero temperature. Although this is intended to be merely a first step in an all-embracing theory, it already resolves quite neatly several old inconsistencies and corrects a few errors. As an illustration of its feasibility, a crude but instructive calculation is performed for the static structure factor of the system at low momentum transfers. A number of planned extensions and generalizations are outlined. (author)

  19. Utility function under decision theory: A construction arbitration application

    Science.gov (United States)

    Alozn, Ahmad E.; Galadari, Abdulla

    2017-08-01

    While a wide range of dispute resolution mechanisms exist, practitioners favor legally binding ones such as litigation and arbitration. Since initiating a litigation or arbitration case against a business partner may dissolve the business relationship between them, predicting the arbitrator's decision becomes valuable to the arbitrating parties. This paper proposes a construction-specific utility framework for the arbitrating party through decision theory, and based on expected utility theory. The proposed framework preserves the industry practicality and most importantly, considers direct short-term factors and indirect long-term factors as well. It is suggested that the arbitrating parties' utility functions could be then used to identify equilibrium points among them when interact via game theory principles, which would serve the purpose of predicting the arbitration outcome.

  20. Theory of hypernumbers and extrafunctions: Functional spaces and differentiation

    Directory of Open Access Journals (Sweden)

    Mark Burgin

    2002-01-01

    Full Text Available The theory of hypernumbers and extrafunctions is a novel approach in functional analysis aimed at problems of mathematical and computational physics. The new technique allows operations with divergent integrals and series and makes it possible to distinct different kinds of convergence and divergence. Although, it resembles nonstandard analysis, there are several distinctions between these theories. For example, while nonstandard analysis changes spaces of real and complex numbers by injecting into them infinitely small numbers and other nonstandard entities, the theory of extrafunctions does not change the inner structure of spaces of real and complex numbers, but adds to them infinitely big and oscillating numbers as external objects. In this paper, we consider a simplified version of hypernumbers, but a more general version of extrafunctions and their extraderivatives in comparison with previous works.

  1. On the exact interpolating function in ABJ theory

    Energy Technology Data Exchange (ETDEWEB)

    Cavaglià, Andrea [Dipartimento di Fisica and INFN, Università di Torino,Via P. Giuria 1, 10125 Torino (Italy); Gromov, Nikolay [Mathematics Department, King’s College London,The Strand, London WC2R 2LS (United Kingdom); St. Petersburg INP,Gatchina, 188 300, St.Petersburg (Russian Federation); Levkovich-Maslyuk, Fedor [Mathematics Department, King’s College London,The Strand, London WC2R 2LS (United Kingdom); Nordita, KTH Royal Institute of Technology and Stockholm University,Roslagstullsbacken 23, SE-106 91 Stockholm (Sweden)

    2016-12-16

    Based on the recent indications of integrability in the planar ABJ model, we conjecture an exact expression for the interpolating function h(λ{sub 1},λ{sub 2}) in this theory. Our conjecture is based on the observation that the integrability structure of the ABJM theory given by its Quantum Spectral Curve is very rigid and does not allow for a simple consistent modification. Under this assumption, we revised the previous comparison of localization results and exact all loop integrability calculations done for the ABJM theory by one of the authors and Grigory Sizov, fixing h(λ{sub 1},λ{sub 2}). We checked our conjecture against various weak coupling expansions, at strong coupling and also demonstrated its invariance under the Seiberg-like duality. This match also gives further support to the integrability of the model. If our conjecture is correct, it extends all the available integrability results in the ABJM model to the ABJ model.

  2. Einstein gravity 3-point functions from conformal field theory

    Science.gov (United States)

    Afkhami-Jeddi, Nima; Hartman, Thomas; Kundu, Sandipan; Tajdini, Amirhossein

    2017-12-01

    We study stress tensor correlation functions in four-dimensional conformal field theories with large N and a sparse spectrum. Theories in this class are expected to have local holographic duals, so effective field theory in anti-de Sitter suggests that the stress tensor sector should exhibit universal, gravity-like behavior. At the linearized level, the hallmark of locality in the emergent geometry is that stress tensor three-point functions 〈 T T T 〉, normally specified by three constants, should approach a universal structure controlled by a single parameter as the gap to higher spin operators is increased. We demonstrate this phenomenon by a direct CFT calculation. Stress tensor exchange, by itself, violates causality and unitarity unless the three-point functions are carefully tuned, and the unique consistent choice exactly matches the prediction of Einstein gravity. Under some assumptions about the other potential contributions, we conclude that this structure is universal, and in particular, that the anomaly coefficients satisfy a ≈ c as conjectured by Camanho et al. The argument is based on causality of a four-point function, with kinematics designed to probe bulk locality, and invokes the chaos bound of Maldacena, Shenker, and Stanford.

  3. Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Bowman, David N. [Department of Chemistry; Supercomputing Institute and Chemical Theory Center; University of Minnesota; Minneapolis; USA; Asher, Jason C. [Department of Chemistry; Supercomputing Institute and Chemical Theory Center; University of Minnesota; Minneapolis; USA; Fischer, Sean A. [William R. Wiley Environmental Molecular Sciences Laboratory; Pacific Northwest National Laboratory; P.O. Box 999; Richland; USA; Cramer, Christopher J. [Department of Chemistry; Supercomputing Institute and Chemical Theory Center; University of Minnesota; Minneapolis; USA; Govind, Niranjan [William R. Wiley Environmental Molecular Sciences Laboratory; Pacific Northwest National Laboratory; P.O. Box 999; Richland; USA

    2017-01-01

    Threemeso-substituted tetrapyridyl porphyrins (free base, Ni(ii), and Cu(ii)) were investigated for their optical limiting (OL) capabilities using real-time (RT-), linear-response (LR-), and quadratic-response (QR-) time-dependent density functional theory (TDDFT) methods.

  4. Fundamentals of time-dependent density functional theory

    International Nuclear Information System (INIS)

    Marques, Miguel A.L.; Rubio, Angel

    2012-01-01

    There have been many significant advances in time-dependent density functional theory over recent years, both in enlightening the fundamental theoretical basis of the theory, as well as in computational algorithms and applications. This book, as successor to the highly successful volume Time-Dependent Density Functional Theory (Lect. Notes Phys. 706, 2006) brings together for the first time all recent developments in a systematic and coherent way. First, a thorough pedagogical presentation of the fundamental theory is given, clarifying aspects of the original proofs and theorems, as well as presenting fresh developments that extend the theory into new realms such as alternative proofs of the original Runge-Gross theorem, open quantum systems, and dispersion forces to name but a few. Next, all of the basic concepts are introduced sequentially and building in complexity, eventually reaching the level of open problems of interest. Contemporary applications of the theory are discussed, from real-time coupled-electron-ion dynamics, to excited-state dynamics and molecular transport. Last but not least, the authors introduce and review recent advances in computational implementation, including massively parallel architectures and graphical processing units. Special care has been taken in editing this volume as a multi-author textbook, following a coherent line of thought, and making all the relevant connections between chapters and concepts consistent throughout. As such it will prove to be the text of reference in this field, both for beginners as well as expert researchers and lecturers teaching advanced quantum mechanical methods to model complex physical systems, from molecules to nanostructures, from biocomplexes to surfaces, solids and liquids. (orig.)

  5. Understanding the function of bacterial and eukaryotic thiolases II by integrating evolutionary and functional approaches.

    Science.gov (United States)

    Fox, Ana Romina; Soto, Gabriela; Mozzicafreddo, Matteo; Garcia, Araceli Nora; Cuccioloni, Massimiliano; Angeletti, Mauro; Salerno, Juan Carlos; Ayub, Nicolás Daniel

    2014-01-01

    Acetoacetyl-CoA thiolase (EC 2.3.1.9), commonly named thiolase II, condenses two molecules of acetyl-CoA to give acetoacetyl-CoA and CoA. This enzyme acts in anabolic processes as the first step in the biosynthesis of isoprenoids and polyhydroxybutyrate in eukaryotes and bacteria, respectively. We have recently reported the evolutionary and functional equivalence of these enzymes, suggesting that thiolase II could be the rate limiting enzyme in these pathways and presented evidence indicating that this enzyme modulates the availability of reducing equivalents during abiotic stress adaptation in bacteria and plants. However, these results are not sufficient to clarify why thiolase II was evolutionary selected as a critical enzyme in the production of antioxidant compounds. Regarding this intriguing topic, we propose that thiolase II could sense changes in the acetyl-CoA/CoA ratio induced by the inhibition of the tricarboxylic acid cycle under abiotic stress. Thus, the high level of evolutionary and functional constraint of thiolase II may be due to the connection of this enzyme with an ancient and conserved metabolic route. © 2013.

  6. JDFTx: Software for joint density-functional theory

    Directory of Open Access Journals (Sweden)

    Ravishankar Sundararaman

    2017-01-01

    Full Text Available Density-functional theory (DFT has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms. Using an algebraic formulation as an abstraction layer, compact C++11 code automatically performs well on diverse hardware including GPUs (Graphics Processing Units. This code hosts the development of joint density-functional theory (JDFT that combines electronic DFT with classical DFT and continuum models of liquids for first-principles calculations of solvated and electrochemical systems. In addition, the modular nature of the code makes it easy to extend and interface with, facilitating the development of multi-scale toolkits that connect to ab initio calculations, e.g. photo-excited carrier dynamics combining electron and phonon calculations with electromagnetic simulations.

  7. Comments on the locality in density-functional theory

    International Nuclear Information System (INIS)

    Lindgren, Ingvar; Salomonson, Sten

    2003-01-01

    The 'locality hypothesis' in density-functional theory (DFT), implying that the functional derivative is equivalent to a multiplicative local function, forms the basis of models of Kohn-Sham type. This has been generally accepted by the community since the advent of the model, and has later been formally proved for a large class of functionals. The hypothesis has recently been questioned by Nesbet [Phys. Rev. A 58, R12 (1998) and Phys. Rev. A 65, 010502 (2001)], who claims that it fails for the kinetic-energy functional for a system with more than two noninteracting electrons with a nondegenerate ground state. This conclusion has been questioned by Gal [Phys. Rev. A 62, 044501 (2000)] and by Holas and March [Phys. Rev. A 64, 016501 (2001)]. We claim that the arguments of Nesbet are incorrect, since the orbital functional used for the kinetic energy is not a unique functional of the total density in the domain of unnormalized orbitals. We have demonstrated that with a proper definition of the kinetic energy, which is a unique density functional also in the unnormalized region, the derivative can be represented by a single local multiplicative function for all v-representable densities. Therefore, we consider the controversy connected with the issue raised by Nesbet as resolved. We believe that the proof of the differentiability given here can be extended to larger groups of DFT functionals, and works along these lines are in progress

  8. What Density Functional Theory could do for Quantum Information

    Science.gov (United States)

    Mattsson, Ann

    2015-03-01

    The Hohenberg-Kohn theorem of Density Functional Theory (DFT), and extensions thereof, tells us that all properties of a system of electrons can be determined through their density, which uniquely determines the many-body wave-function. Given access to the appropriate, universal, functionals of the density we would, in theory, be able to determine all observables of any electronic system, without explicit reference to the wave-function. On the other hand, the wave-function is at the core of Quantum Information (QI), with the wave-function of a set of qubits being the central computational resource in a quantum computer. While there is seemingly little overlap between DFT and QI, reliance upon observables form a key connection. Though the time-evolution of the wave-function and associated phase information is fundamental to quantum computation, the initial and final states of a quantum computer are characterized by observables of the system. While observables can be extracted directly from a system's wave-function, DFT tells us that we may be able to intuit a method for extracting them from its density. In this talk, I will review the fundamentals of DFT and how these principles connect to the world of QI. This will range from DFT's utility in the engineering of physical qubits, to the possibility of using it to efficiently (but approximately) simulate Hamiltonians at the logical level. The apparent paradox of describing algorithms based on the quantum mechanical many-body wave-function with a DFT-like theory based on observables will remain a focus throughout. The ultimate goal of this talk is to initiate a dialog about what DFT could do for QI, in theory and in practice. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  9. Covariant density functional theory: The role of the pion

    International Nuclear Information System (INIS)

    Lalazissis, G. A.; Karatzikos, S.; Serra, M.; Otsuka, T.; Ring, P.

    2009-01-01

    We investigate the role of the pion in covariant density functional theory. Starting from conventional relativistic mean field (RMF) theory with a nonlinear coupling of the σ meson and without exchange terms we add pions with a pseudovector coupling to the nucleons in relativistic Hartree-Fock approximation. In order to take into account the change of the pion field in the nuclear medium the effective coupling constant of the pion is treated as a free parameter. It is found that the inclusion of the pion to this sort of density functionals does not destroy the overall description of the bulk properties by RMF. On the other hand, the noncentral contribution of the pion (tensor coupling) does have effects on single particle energies and on binding energies of certain nuclei.

  10. The force distribution probability function for simple fluids by density functional theory.

    Science.gov (United States)

    Rickayzen, G; Heyes, D M

    2013-02-28

    Classical density functional theory (DFT) is used to derive a formula for the probability density distribution function, P(F), and probability distribution function, W(F), for simple fluids, where F is the net force on a particle. The final formula for P(F) ∝ exp(-AF(2)), where A depends on the fluid density, the temperature, and the Fourier transform of the pair potential. The form of the DFT theory used is only applicable to bounded potential fluids. When combined with the hypernetted chain closure of the Ornstein-Zernike equation, the DFT theory for W(F) agrees with molecular dynamics computer simulations for the Gaussian and bounded soft sphere at high density. The Gaussian form for P(F) is still accurate at lower densities (but not too low density) for the two potentials, but with a smaller value for the constant, A, than that predicted by the DFT theory.

  11. Power and power-to-flow reactivity transfer functions in EBR-II [Experimental Breeder Reactor II] fuel

    International Nuclear Information System (INIS)

    Grimm, K.N.; Meneghetti, D.

    1989-01-01

    Reactivity transfer functions are important in determining the reactivity history during a power transient. Overall nodal transfer functions have been calculated for different subassembly types in the Experimental Breeder Reactor II (EBR-II). Steady-state calculations for temperature changes and, hence, reactivities for power changes have been separated into power and power-to-flow-dependent terms. Axial nodal transfer functions separated into power and power-to-flow-dependent components are reported in this paper for a typical EBR-II fuel pin. This provides an improved understanding of the time dependence of these components in transient situations

  12. Theory of mind and functionality in bipolar patients with symptomatic remission.

    Science.gov (United States)

    Barrera, Angeles; Vázquez, Gustavo; Tannenhaus, Lucila; Lolich, María; Herbst, Luis

    2013-01-01

    Functional deficits are commonly observed in bipolar disorder after symptomatic remission. Social cognition deficits have also been reported, which could contribute to dysfunction in patients with bipolar disorder in remission. Twelve bipolar disorder patients in symptomatic remission (7 patients with bipolar disorder type I and 5 with bipolar disorder type II) and 12 healthy controls completed the Reading the Mind in the Eyes Test and the Faux Pas Test to evaluate theory of mind (ToM). Both groups also completed the Functional Assessment Short Test (FAST). The performance of the bipolar patients in the cognitive component of ToM was below normal, although the difference between the control group was not statistically significant (P=.078), with a trend to a worse performance associated with a higher number of depressive episodes (P=.082). There were no statistically significant differences between groups for the emotional component of ToM. Global functionality was significantly lower in bipolar patients compared to the control group (P=.001). Significant differences were also observed between both groups in five of the six dimensions of functionality assessed. No significant correlation was found between functionality and theory of mind. Bipolar patients in symptomatic remission exhibit impairments in several areas of functioning. Cognitive ToM appears more affected than emotional ToM. Deficits in ToM were not related to functional impairment. Copyright © 2012 SEP y SEPB. Published by Elsevier Espana. All rights reserved.

  13. Sequential double excitations from linear-response time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Mosquera, Martín A.; Ratner, Mark A.; Schatz, George C., E-mail: g-schatz@northwestern.edu [Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208 (United States); Chen, Lin X. [Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208 (United States); Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Ave., Lemont, Illinois 60439 (United States)

    2016-05-28

    Traditional UV/vis and X-ray spectroscopies focus mainly on the study of excitations starting exclusively from electronic ground states. However there are many experiments where transitions from excited states, both absorption and emission, are probed. In this work we develop a formalism based on linear-response time-dependent density functional theory to investigate spectroscopic properties of excited states. We apply our model to study the excited-state absorption of a diplatinum(II) complex under X-rays, and transient vis/UV absorption of pyrene and azobenzene.

  14. Heavy quark fragmentation functions in the heavy quark effective theory

    International Nuclear Information System (INIS)

    Martynenko, A.P.; Saleev, V.A.

    1996-01-01

    The fragmentation of b-bar-antiquark into polarized B c * -mesons and b-quark into P-wave (c-bar b) states in the Heavy Quark Effective Theory. The heavy quark fragmentation functions in longitudinally and transversely polarized S-wave b-bar c-states and P-wave mesons containing b-, c-quarks also, with the exact account of corrections of first order in 1/m b . 20 refs., 2 figs

  15. Buckled graphene: A model study based on density functional theory

    KAUST Repository

    Khan, Yasser

    2010-09-01

    We make use of ab initio calculations within density functional theory to investigate the influence of buckling on the electronic structure of single layer graphene. Our systematic study addresses a wide range of bond length and bond angle variations in order to obtain insights into the energy scale associated with the formation of ripples in a graphene sheet. © 2010 Elsevier B.V. All rights reserved.

  16. Buckled graphene: A model study based on density functional theory

    KAUST Repository

    Khan, Yasser; Mukaddam, Mohsin Ahmed; Schwingenschlö gl, Udo

    2010-01-01

    We make use of ab initio calculations within density functional theory to investigate the influence of buckling on the electronic structure of single layer graphene. Our systematic study addresses a wide range of bond length and bond angle variations in order to obtain insights into the energy scale associated with the formation of ripples in a graphene sheet. © 2010 Elsevier B.V. All rights reserved.

  17. Distribution functions and moments in the theory of coagulation

    International Nuclear Information System (INIS)

    Pich, J.

    1990-04-01

    Different distribution functions and their moments used in the Theory of coagulation are summarized and analysed. Relations between the moments of these distribution functions are derived and the physical meaning of individual moments is briefly discussed. The time evolution of the moment of order zero (total number concentration) during the coagulation process is analysed for the general kernel of the Smoluchowski equation. On this basis the time evolution of certain physically important quantities related to this moment such as mean particle size, surface and volume as well as surface concentration is described. Equations for the half time of coagulation for the general collision frequency factor are derived. (orig.) [de

  18. Density functional and many-body theories of Hydrogen plasmas

    International Nuclear Information System (INIS)

    Perrot, F.; Dharma-Wardana, M.W.C.

    1983-11-01

    This work is an attempt to go beyond the standard description of hot condensed matter using the well-known ''average atom model''. The first part describes a static model using ''Density functional theory'' to calculate self-consistent coupled electron and ion density profiles of the plasma not restricted to a single average atomic sphere. In a second part, the results are used as ingredients for a many-body approach to electronic properties: the one-particle Green-function self-energy is calculated, from which shifted levels, populations and level-widths are deduced. Results for the Hydrogen plasma are reported, with emphasis on the 1s bound state

  19. Time-dependent density-functional theory concepts and applications

    CERN Document Server

    Ullrich, Carsten A

    2011-01-01

    Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally exactly and in a practical and efficient manner. TDDFT has become the leading method for calculating excitation energies and optical properties of large molecules, with accuracies that rival traditional wave-function based methods, but at a fraction of the computational cost.This book is the first graduate-level text on the concepts and applications of TDDFT, including many examples and exercises, and extensive coverage of the literature. The book begins with a s

  20. Adler function for light quarks in analytic perturbation theory

    International Nuclear Information System (INIS)

    Milton, K. A.; Solovtsov, I. L.; Solovtsova, O. P.

    2001-01-01

    The method of analytic perturbation theory, which avoids the problem of ghost-pole-type singularities and gives a self-consistent description of both spacelike and timelike regions, is applied to describe the 'light' Adler function corresponding to the nonstrange vector channel of the inclusive decay of the τ lepton. The role of threshold effects is investigated. The behavior of the quark-antiquark system near threshold is described by using a new relativistic resummation factor. It is shown that the method proposed leads to good agreement with the 'experimental' Adler function down to the lowest energy scale

  1. Formation energies of rutile metal dioxides using density functional theory

    DEFF Research Database (Denmark)

    Martinez, Jose Ignacio; Hansen, Heine Anton; Rossmeisl, Jan

    2009-01-01

    We apply standard density functional theory at the generalized gradient approximation (GGA) level to study the stability of rutile metal oxides. It is well known that standard GGA exchange and correlation in some cases is not sufficient to address reduction and oxidation reactions. Especially...... and due to a more accurate description of exchange for this particular GGA functional compared to PBE. Furthermore, we would expect the self-interaction problem to be largest for the most localized d orbitals; that means the late 3d metals and since Co, Fe, Ni, and Cu do not form rutile oxides...

  2. Multiloop world-line Green functions from string theory

    International Nuclear Information System (INIS)

    Roland, K.; Sato, H.T.

    1996-01-01

    We show how the multiloop bosonic Green function of closed string theory reduces to the world-line Green function as defined by Schmidt and Schubert in the limit where the string world-sheet degenerates into a Φ 3 particle diagram. To obtain this correspondence we have to make an appropriate choice of the local coordinates defined on the degenerate string world sheet. We also present a set of simple rules that specify, in the explicit setting of the Schottky parametrization, which is the corner of moduli space corresponding to a given multiloop Φ 3 diagram. (orig.)

  3. Solvation in atomic liquids: connection between Gaussian field theory and density functional theory

    Directory of Open Access Journals (Sweden)

    V. Sergiievskyi

    2017-12-01

    Full Text Available For the problem of molecular solvation, formulated as a liquid submitted to the external potential field created by a molecular solute of arbitrary shape dissolved in that solvent, we draw a connection between the Gaussian field theory derived by David Chandler [Phys. Rev. E, 1993, 48, 2898] and classical density functional theory. We show that Chandler's results concerning the solvation of a hard core of arbitrary shape can be recovered by either minimising a linearised HNC functional using an auxiliary Lagrange multiplier field to impose a vanishing density inside the core, or by minimising this functional directly outside the core — indeed a simpler procedure. Those equivalent approaches are compared to two other variants of DFT, either in the HNC, or partially linearised HNC approximation, for the solvation of a Lennard-Jones solute of increasing size in a Lennard-Jones solvent. Compared to Monte-Carlo simulations, all those theories give acceptable results for the inhomogeneous solvent structure, but are completely out-of-range for the solvation free-energies. This can be fixed in DFT by adding a hard-sphere bridge correction to the HNC functional.

  4. Functional assessment of feet of patients with type II diabetes

    Directory of Open Access Journals (Sweden)

    Vinicius Saura Cardoso

    2014-09-01

    Full Text Available Objective: To evaluate the incidence of functional changes and risk of developing ulcers in type II diabetic patients seen in Primary Healthcare Units (Unidades Básicas de Saúde- UBS. Methods: A cross-sectional, quantitative and descriptive study comprising 80patients with type II diabetes mellitus (DM aged between 41 to 85 years and attended inthe UBS in the city of Parnaíba-PI. Volunteers responded to the identification form and theMichigan Neuropathy Screening Instrument (MNSI, followed by an evaluation of the lowerlimbs, as follows: achilles and patellar reflex, palpation of arterial pulses (dorsalis pedis and posterior tibial, tactile sensitivity (Monofilament 10g and vibration sensitivity (128Hz tuning fork; identification of the presence of changes such as ingrown toenails, calluses,claw toes and hair loss. Finally, using the information acquired from the assessment, subjects were classified according to the risk of developing wounds. Results: The sample consisted of 76 diabetic patients, with average age of 63.8 ± 10.4 years, 63 (82.8% were female, mean diagnostic time 8.8 ± 7.2 years, average body mass index (BMI 28.2 ± 5.4 kg/m2, with 15.7% of the sample being smokers. The myotatic reflexes and arterial pulses were reduced. Tactile sensitivity was identified in 81.5% and 13.1% did not feel the vibration of the tuning fork. The most dominant changes identified were calluses, 76.3% (n = 58. Risk level 2 of developing ulcers stood out, 52.6% (n = 40. Conclusion: Functional changes were detected in the sample and a classification of risk 2 for developing wounds was found in more than 50% of the assessed patients. doi:http://dx.doi.org/10.5020/18061230.2013.p563

  5. Elements of mathematics functions of a real variable : elementary theory

    CERN Document Server

    Bourbaki, Nicolas

    2004-01-01

    This book is an English translation of the last French edition of Bourbaki’s Fonctions d'une Variable Réelle. The first chapter is devoted to derivatives, Taylor expansions, the finite increments theorem, convex functions. In the second chapter, primitives and integrals (on arbitrary intervals) are studied, as well as their dependence with respect to parameters. Classical functions (exponential, logarithmic, circular and inverse circular) are investigated in the third chapter. The fourth chapter gives a thorough treatment of differential equations (existence and unicity properties of solutions, approximate solutions, dependence on parameters) and of systems of linear differential equations. The local study of functions (comparison relations, asymptotic expansions) is treated in chapter V, with an appendix on Hardy fields. The theory of generalized Taylor expansions and the Euler-MacLaurin formula are presented in the sixth chapter, and applied in the last one to the study of the Gamma function on the real ...

  6. Density Functional Theory and Materials Modeling at Atomistic Length Scales

    Directory of Open Access Journals (Sweden)

    Swapan K. Ghosh

    2002-04-01

    Full Text Available Abstract: We discuss the basic concepts of density functional theory (DFT as applied to materials modeling in the microscopic, mesoscopic and macroscopic length scales. The picture that emerges is that of a single unified framework for the study of both quantum and classical systems. While for quantum DFT, the central equation is a one-particle Schrodinger-like Kohn-Sham equation, the classical DFT consists of Boltzmann type distributions, both corresponding to a system of noninteracting particles in the field of a density-dependent effective potential, the exact functional form of which is unknown. One therefore approximates the exchange-correlation potential for quantum systems and the excess free energy density functional or the direct correlation functions for classical systems. Illustrative applications of quantum DFT to microscopic modeling of molecular interaction and that of classical DFT to a mesoscopic modeling of soft condensed matter systems are highlighted.

  7. Compactly supported Wannier functions and algebraic K -theory

    Science.gov (United States)

    Read, N.

    2017-03-01

    In a tight-binding lattice model with n orbitals (single-particle states) per site, Wannier functions are n -component vector functions of position that fall off rapidly away from some location, and such that a set of them in some sense span all states in a given energy band or set of bands; compactly supported Wannier functions are such functions that vanish outside a bounded region. They arise not only in band theory, but also in connection with tensor-network states for noninteracting fermion systems, and for flat-band Hamiltonians with strictly short-range hopping matrix elements. In earlier work, it was proved that for general complex band structures (vector bundles) or general complex Hamiltonians—that is, class A in the tenfold classification of Hamiltonians and band structures—a set of compactly supported Wannier functions can span the vector bundle only if the bundle is topologically trivial, in any dimension d of space, even when use of an overcomplete set of such functions is permitted. This implied that, for a free-fermion tensor network state with a nontrivial bundle in class A, any strictly short-range parent Hamiltonian must be gapless. Here, this result is extended to all ten symmetry classes of band structures without additional crystallographic symmetries, with the result that in general the nontrivial bundles that can arise from compactly supported Wannier-type functions are those that may possess, in each of d directions, the nontrivial winding that can occur in the same symmetry class in one dimension, but nothing else. The results are obtained from a very natural usage of algebraic K -theory, based on a ring of polynomials in e±i kx,e±i ky,..., which occur as entries in the Fourier-transformed Wannier functions.

  8. Reduced density matrix functional theory via a wave function based approach

    Energy Technology Data Exchange (ETDEWEB)

    Schade, Robert; Bloechl, Peter [Institute for Theoretical Physics, Clausthal University of Technology, Clausthal (Germany); Pruschke, Thomas [Institute for Theoretical Physics, University of Goettingen, Goettingen (Germany)

    2016-07-01

    We propose a new method for the calculation of the electronic and atomic structure of correlated electron systems based on reduced density matrix functional theory (rDMFT). The density-matrix functional is evaluated on the fly using Levy's constrained search formalism. The present implementation rests on a local approximation of the interaction reminiscent to that of dynamical mean field theory (DMFT). We focus here on additional approximations to the exact density-matrix functional in the local approximation and evaluate their performance.

  9. Theoretical modelling of photoactive molecular systems: insights using the Density Functional Theory

    Energy Technology Data Exchange (ETDEWEB)

    Ciofini, I.; Adamo, C. [Ecole Nationale Superieure de Chimie de Paris, Lab. d' Electrochimie et Chimie Analytique, CNRS UMR 7575, 75 - Paris (France); Laine, Ph.P. [Universite Rene-Descartes, Lab. de Chimie et Biochimie Pharmacologiques et Toxicologiques, CNRS UMR 8601, 75 - Paris (France); Bedioui, F. [Ecole Nationale Superieure de Chimie de Paris, Lab. de Pharmacologie Chimique et Genetique, CNRS FRE 2463 and INSERM U 640, 75 - Paris (France); Daul, C.A. [Fribourg Univ., Dept. de Chimie (Switzerland)

    2006-02-15

    An account of the performance of a modern and efficient approach to Density Functional Theory (DFT) for the prediction of the photophysical behavior of a series of Ru(II) and Os(II) complexes is given. The time-dependent-DFT method was used to interpret their electronic spectra. Two different types of compounds have been analyzed: (1) a complex undergoing a light induced isomerization of one of its coordination bonds; (2) an inorganic dyads expected to undergo intramolecular photoinduced electron transfer to form a charge separated (CS) sate. Besides the noticeable quantitative agreement between computed and experimental absorption spectra, our results allow to clarify, by first principles, both the nature of the excited states and the photochemical behavior of these complex systems, thus underlying the predictive character of the theoretical approach. (authors)

  10. Analytic number theory, approximation theory, and special functions in honor of Hari M. Srivastava

    CERN Document Server

    Rassias, Michael

    2014-01-01

    This book, in honor of Hari M. Srivastava, discusses essential developments in mathematical research in a variety of problems. It contains thirty-five articles, written by eminent scientists from the international mathematical community, including both research and survey works. Subjects covered include analytic number theory, combinatorics, special sequences of numbers and polynomials, analytic inequalities and applications, approximation of functions and quadratures, orthogonality, and special and complex functions. The mathematical results and open problems discussed in this book are presented in a simple and self-contained manner. The book contains an overview of old and new results, methods, and theories toward the solution of longstanding problems in a wide scientific field, as well as new results in rapidly progressing areas of research. The book will be useful for researchers and graduate students in the fields of mathematics, physics, and other computational and applied sciences.

  11. Reduced density matrix functional theory at finite temperature

    Energy Technology Data Exchange (ETDEWEB)

    Baldsiefen, Tim

    2012-10-15

    Density functional theory (DFT) is highly successful in many fields of research. There are, however, areas in which its performance is rather limited. An important example is the description of thermodynamical variables of a quantum system in thermodynamical equilibrium. Although the finite-temperature version of DFT (FT-DFT) rests on a firm theoretical basis and is only one year younger than its brother, groundstate DFT, it has been successfully applied to only a few problems. Because FT-DFT, like DFT, is in principle exact, these shortcomings can be attributed to the difficulties of deriving valuable functionals for FT-DFT. In this thesis, we are going to present an alternative theoretical description of quantum systems in thermal equilibrium. It is based on the 1-reduced density matrix (1RDM) of the system, rather than on its density and will rather cumbersomly be called finite-temperature reduced density matrix functional theory (FT-RDMFT). Its zero-temperature counterpart (RDMFT) proved to be successful in several fields, formerly difficult to address via DFT. These fields include, for example, the calculation of dissociation energies or the calculation of the fundamental gap, also for Mott insulators. This success is mainly due to the fact that the 1RDM carries more directly accessible ''manybody'' information than the density alone, leading for example to an exact description of the kinetic energy functional. This sparks the hope that a description of thermodynamical systems employing the 1RDM via FT-RDMFT can yield an improvement over FT-DFT. Giving a short review of RDMFT and pointing out difficulties when describing spin-polarized systems initiates our work. We then lay the theoretical framework for FT-RDMFT by proving the required Hohenberg-Kohn-like theorems, investigating and determining the domain of FT-RDMFT functionals and by deriving several properties of the exact functional. Subsequently, we present a perturbative method to

  12. Reduced density matrix functional theory at finite temperature

    International Nuclear Information System (INIS)

    Baldsiefen, Tim

    2012-10-01

    Density functional theory (DFT) is highly successful in many fields of research. There are, however, areas in which its performance is rather limited. An important example is the description of thermodynamical variables of a quantum system in thermodynamical equilibrium. Although the finite-temperature version of DFT (FT-DFT) rests on a firm theoretical basis and is only one year younger than its brother, groundstate DFT, it has been successfully applied to only a few problems. Because FT-DFT, like DFT, is in principle exact, these shortcomings can be attributed to the difficulties of deriving valuable functionals for FT-DFT. In this thesis, we are going to present an alternative theoretical description of quantum systems in thermal equilibrium. It is based on the 1-reduced density matrix (1RDM) of the system, rather than on its density and will rather cumbersomly be called finite-temperature reduced density matrix functional theory (FT-RDMFT). Its zero-temperature counterpart (RDMFT) proved to be successful in several fields, formerly difficult to address via DFT. These fields include, for example, the calculation of dissociation energies or the calculation of the fundamental gap, also for Mott insulators. This success is mainly due to the fact that the 1RDM carries more directly accessible ''manybody'' information than the density alone, leading for example to an exact description of the kinetic energy functional. This sparks the hope that a description of thermodynamical systems employing the 1RDM via FT-RDMFT can yield an improvement over FT-DFT. Giving a short review of RDMFT and pointing out difficulties when describing spin-polarized systems initiates our work. We then lay the theoretical framework for FT-RDMFT by proving the required Hohenberg-Kohn-like theorems, investigating and determining the domain of FT-RDMFT functionals and by deriving several properties of the exact functional. Subsequently, we present a perturbative method to iteratively construct

  13. Time-dependent potential-functional embedding theory

    International Nuclear Information System (INIS)

    Huang, Chen; Libisch, Florian; Peng, Qing; Carter, Emily A.

    2014-01-01

    We introduce a time-dependent potential-functional embedding theory (TD-PFET), in which atoms are grouped into subsystems. In TD-PFET, subsystems can be propagated by different suitable time-dependent quantum mechanical methods and their interactions can be treated in a seamless, first-principles manner. TD-PFET is formulated based on the time-dependent quantum mechanics variational principle. The action of the total quantum system is written as a functional of the time-dependent embedding potential, i.e., a potential-functional formulation. By exploiting the Runge-Gross theorem, we prove the uniqueness of the time-dependent embedding potential under the constraint that all subsystems share a common embedding potential. We derive the integral equation that such an embedding potential needs to satisfy. As proof-of-principle, we demonstrate TD-PFET for a Na 4 cluster, in which each Na atom is treated as one subsystem and propagated by time-dependent Kohn-Sham density functional theory (TDDFT) using the adiabatic local density approximation (ALDA). Our results agree well with a direct TDDFT calculation on the whole Na 4 cluster using ALDA. We envision that TD-PFET will ultimately be useful for studying ultrafast quantum dynamics in condensed matter, where key regions are solved by highly accurate time-dependent quantum mechanics methods, and unimportant regions are solved by faster, less accurate methods

  14. Plato: A localised orbital based density functional theory code

    Science.gov (United States)

    Kenny, S. D.; Horsfield, A. P.

    2009-12-01

    The Plato package allows both orthogonal and non-orthogonal tight-binding as well as density functional theory (DFT) calculations to be performed within a single framework. The package also provides extensive tools for analysing the results of simulations as well as a number of tools for creating input files. The code is based upon the ideas first discussed in Sankey and Niklewski (1989) [1] with extensions to allow high-quality DFT calculations to be performed. DFT calculations can utilise either the local density approximation or the generalised gradient approximation. Basis sets from minimal basis through to ones containing multiple radial functions per angular momenta and polarisation functions can be used. Illustrations of how the package has been employed are given along with instructions for its utilisation. Program summaryProgram title: Plato Catalogue identifier: AEFC_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFC_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.: 219 974 No. of bytes in distributed program, including test data, etc.: 1 821 493 Distribution format: tar.gz Programming language: C/MPI and PERL Computer: Apple Macintosh, PC, Unix machines Operating system: Unix, Linux and Mac OS X Has the code been vectorised or parallelised?: Yes, up to 256 processors tested RAM: Up to 2 Gbytes per processor Classification: 7.3 External routines: LAPACK, BLAS and optionally ScaLAPACK, BLACS, PBLAS, FFTW Nature of problem: Density functional theory study of electronic structure and total energies of molecules, crystals and surfaces. Solution method: Localised orbital based density functional theory. Restrictions: Tight-binding and density functional theory only, no exact exchange. Unusual features: Both atom centred and uniform meshes available

  15. Superstring theory

    International Nuclear Information System (INIS)

    Schwarz, J.H.

    1985-01-01

    Dual string theories, initially developed as phenomenological models of hadrons, now appear more promising as candidates for a unified theory of fundamental interactions. Type I superstring theory (SST I), is a ten-dimensional theory of interacting open and closed strings, with one supersymmetry, that is free from ghosts and tachyons. It requires that an SO(eta) or Sp(2eta) gauge group be used. A light-cone-gauge string action with space-time supersymmetry automatically incorporates the superstring restrictions and leads to the discovery of type II superstring theory (SST II). SST II is an interacting theory of closed strings only, with two D=10 supersymmetries, that is also free from ghosts and tachyons. By taking six of the spatial dimensions to form a compact space, it becomes possible to reconcile the models with our four-dimensional perception of spacetime and to define low-energy limits in which SST I reduces to N=4, D=4 super Yang-Mills theory and SST II reduces to N=8, D=4 supergravity theory. The superstring theories can be described by a light-cone-gauge action principle based on fields that are functionals of string coordinates. With this formalism any physical quantity should be calculable. There is some evidence that, unlike any conventional field theory, the superstring theories provide perturbatively renormalizable (SST I) or finite (SST II) unifications of gravity with other interactions

  16. Scavenger receptor AI/II truncation, lung function and COPD

    DEFF Research Database (Denmark)

    Thomsen, M; Nordestgaard, B G; Tybjaerg-Hansen, A

    2011-01-01

    The scavenger receptor A-I/II (SRA-I/II) on alveolar macrophages is involved in recognition and clearance of modified lipids and inhaled particulates. A rare variant of the SRA-I/II gene, Arg293X, truncates the distal collagen-like domain, which is essential for ligand recognition. We tested whet...

  17. Coordination functionalization of graphene oxide with tetraazamacrocyclic complexes of nickel(II): Generation of paramagnetic centers

    Energy Technology Data Exchange (ETDEWEB)

    Basiuk, Vladimir A., E-mail: basiuk@nucleares.unam.mx [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior C.U., 04510 México D.F. (Mexico); Department of Chemistry,Tufts University, 62 Talbot Avenue, Medford, MA 02155 (United States); Alzate-Carvajal, Natalia [Centro de Ciencias Aplicadas y Desarrollo Tecnológico, Universidad Nacional Autónoma de México, Circuito Exterior C.U., 04510 México D.F. (Mexico); Henao-Holguín, Laura V. [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior C.U., 04510 México D.F. (Mexico); Rybak-Akimova, Elena V. [Department of Chemistry,Tufts University, 62 Talbot Avenue, Medford, MA 02155 (United States); Basiuk, Elena V., E-mail: elbg1111@gmail.com [Department of Chemistry,Tufts University, 62 Talbot Avenue, Medford, MA 02155 (United States); Centro de Ciencias Aplicadas y Desarrollo Tecnológico, Universidad Nacional Autónoma de México, Circuito Exterior C.U., 04510 México D.F. (Mexico)

    2016-05-15

    Highlights: • [Ni(cyclam)]{sup 2+} and [Ni(tet b)]{sup 2+} cations coordinate to carboxylic groups of GO. • The coordination takes place under basic conditions in aqueous-based medium. • The coordination results in the conversion from low-spin to high-spin Ni(II). • Functionalized GO samples were characterized by various instrumental techniques. - Abstract: We describe a novel approach to functionalization of graphene oxide (GO) which allows for a facile generation of paramagnetic centers from two diamagnetic components. Coordination attachment of [Ni(cyclam)]{sup 2+} or [Ni(tet b)]{sup 2+} tetraazamacrocyclic cations to carboxylic groups of GO takes place under basic conditions in aqueous-based reaction medium. The procedure is very straightforward and does not require high temperatures or other harsh conditions. Changing the coordination geometry of Ni(II) from square-planar tetracoordinated to pseudooctahedral hexacoordinated brings about the conversion from low-spin to high-spin state of the metal centers. Even though the content of tetraazamacrocyclic complexes in functionalized GO samples was found to be relatively low (nickel content of ca. 1 wt%, as determined by thermogravimetric analysis, elemental analysis and energy dispersive X-ray spectroscopy), room temperature magnetic susceptibility measurements easily detected the appearance of paramagnetic properties in GO + [Ni(cyclam)] and GO + [Ni(tet b)] nanohybrids, with effective magnetic moments of 1.95 BM and 2.2 BM for, respectively. According to density functional theory calculations, the main spin density is localized at the macrocyclic complexes, without considerable extension to graphene sheet, which suggests insignificant ferromagnetic coupling in the nanohybrids, in agreement with the results of magnetic susceptibility measurements. The coordination attachment of Ni(II) tetraazamacrocycles to GO results in considerable changes in Fourier-transform infrared and X-ray photoelectron spectra

  18. Functional architecture of higher plant photosystem II supercomplexes.

    Science.gov (United States)

    Caffarri, Stefano; Kouril, Roman; Kereïche, Sami; Boekema, Egbert J; Croce, Roberta

    2009-10-07

    Photosystem II (PSII) is a large multiprotein complex, which catalyses water splitting and plastoquinone reduction necessary to transform sunlight into chemical energy. Detailed functional and structural studies of the complex from higher plants have been hampered by the impossibility to purify it to homogeneity. In this work, homogeneous preparations ranging from a newly identified particle composed by a monomeric core and antenna proteins to the largest C(2)S(2)M(2) supercomplex were isolated. Characterization by biochemical methods and single particle electron microscopy allowed to relate for the first time the supramolecular organization to the protein content. A projection map of C(2)S(2)M(2) at 12 A resolution was obtained, which allowed determining the location and the orientation of the antenna proteins. Comparison of the supercomplexes obtained from WT and Lhcb-deficient plants reveals the importance of the individual subunits for the supramolecular organization. The functional implications of these findings are discussed and allow redefining previous suggestions on PSII energy transfer, assembly, photoinhibition, state transition and non-photochemical quenching.

  19. On generating functional of vertex functions in the Yang-Mills theories

    International Nuclear Information System (INIS)

    Lavrov, P.M.; Tyutin, I.V.

    1981-01-01

    It is shown that the generating functional GITA(kappa, PHI) in the Yang-Mills gauge theories for linear gauge conditions may be written as GITA(kappa, PHI)=GITA tilde(phi(kappa, PHI))-1/2t 2 , where t is a gauge function and GITA tilde(PHI) is a universal functional independent of kappa, parameters of the gauge condition [ru

  20. Descriptions of carbon isotopes within the energy density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Ismail, Atef [Fundamental and Applied Sciences Department, Universiti Teknologi PETRONAS, Bandar Seri Iskandar, 31750 Tronoh, Perak, Malaysia and Department of Physics, Al-Azhar University, 71524 Assiut (Egypt); Cheong, Lee Yen; Yahya, Noorhana [Fundamental and Applied Sciences Department, Universiti Teknologi PETRONAS, Bandar Seri Iskandar, 31750 Tronoh, Perak (Malaysia); Tammam, M. [Department of Physics, Al-Azhar University, 71524 Assiut (Egypt)

    2014-10-24

    Within the energy density functional (EDF) theory, the structure properties of Carbon isotopes are systematically studied. The shell model calculations are done for both even-A and odd-A nuclei, to study the structure of rich-neutron Carbon isotopes. The EDF theory indicates the single-neutron halo structures in {sup 15}C, {sup 17}C and {sup 19}C, and the two-neutron halo structures in {sup 16}C and {sup 22}C nuclei. It is also found that close to the neutron drip-line, there exist amazing increase in the neutron radii and decrease on the binding energies BE, which are tightly related with the blocking effect and correspondingly the blocking effect plays a significant role in the shell model configurations.

  1. Descriptions of carbon isotopes within the energy density functional theory

    International Nuclear Information System (INIS)

    Ismail, Atef; Cheong, Lee Yen; Yahya, Noorhana; Tammam, M.

    2014-01-01

    Within the energy density functional (EDF) theory, the structure properties of Carbon isotopes are systematically studied. The shell model calculations are done for both even-A and odd-A nuclei, to study the structure of rich-neutron Carbon isotopes. The EDF theory indicates the single-neutron halo structures in 15 C, 17 C and 19 C, and the two-neutron halo structures in 16 C and 22 C nuclei. It is also found that close to the neutron drip-line, there exist amazing increase in the neutron radii and decrease on the binding energies BE, which are tightly related with the blocking effect and correspondingly the blocking effect plays a significant role in the shell model configurations

  2. The Gaussian radial basis function method for plasma kinetic theory

    Energy Technology Data Exchange (ETDEWEB)

    Hirvijoki, E., E-mail: eero.hirvijoki@chalmers.se [Department of Applied Physics, Chalmers University of Technology, SE-41296 Gothenburg (Sweden); Candy, J.; Belli, E. [General Atomics, PO Box 85608, San Diego, CA 92186-5608 (United States); Embréus, O. [Department of Applied Physics, Chalmers University of Technology, SE-41296 Gothenburg (Sweden)

    2015-10-30

    Description of a magnetized plasma involves the Vlasov equation supplemented with the non-linear Fokker–Planck collision operator. For non-Maxwellian distributions, the collision operator, however, is difficult to compute. In this Letter, we introduce Gaussian Radial Basis Functions (RBFs) to discretize the velocity space of the entire kinetic system, and give the corresponding analytical expressions for the Vlasov and collision operator. Outlining the general theory, we also highlight the connection to plasma fluid theories, and give 2D and 3D numerical solutions of the non-linear Fokker–Planck equation. Applications are anticipated in both astrophysical and laboratory plasmas. - Highlights: • A radically new method to address the velocity space discretization of the non-linear kinetic equation of plasmas. • Elegant and physically intuitive, flexible and mesh-free. • Demonstration of numerical solution of both 2-D and 3-D non-linear Fokker–Planck relaxation problem.

  3. Describing a Strongly Correlated Model System with Density Functional Theory.

    Science.gov (United States)

    Kong, Jing; Proynov, Emil; Yu, Jianguo; Pachter, Ruth

    2017-07-06

    The linear chain of hydrogen atoms, a basic prototype for the transition from a metal to Mott insulator, is studied with a recent density functional theory model functional for nondynamic and strong correlation. The computed cohesive energy curve for the transition agrees well with accurate literature results. The variation of the electronic structure in this transition is characterized with a density functional descriptor that yields the atomic population of effectively localized electrons. These new methods are also applied to the study of the Peierls dimerization of the stretched even-spaced Mott insulator to a chain of H 2 molecules, a different insulator. The transitions among the two insulating states and the metallic state of the hydrogen chain system are depicted in a semiquantitative phase diagram. Overall, we demonstrate the capability of studying strongly correlated materials with a mean-field model at the fundamental level, in contrast to the general pessimistic view on such a feasibility.

  4. Genus two partition functions of extremal conformal field theories

    International Nuclear Information System (INIS)

    Gaiotto, Davide; Yin Xi

    2007-01-01

    Recently Witten conjectured the existence of a family of 'extremal' conformal field theories (ECFTs) of central charge c = 24k, which are supposed to be dual to three-dimensional pure quantum gravity in AdS 3 . Assuming their existence, we determine explicitly the genus two partition functions of k = 2 and k = 3 ECFTs, using modular invariance and the behavior of the partition function in degenerating limits of the Riemann surface. The result passes highly nontrivial tests and in particular provides a piece of evidence for the existence of the k = 3 ECFT. We also argue that the genus two partition function of ECFTs with k ≤ 10 are uniquely fixed (if they exist)

  5. Bootstrapping conformal field theories with the extremal functional method.

    Science.gov (United States)

    El-Showk, Sheer; Paulos, Miguel F

    2013-12-13

    The existence of a positive linear functional acting on the space of (differences between) conformal blocks has been shown to rule out regions in the parameter space of conformal field theories (CFTs). We argue that at the boundary of the allowed region the extremal functional contains, in principle, enough information to determine the dimensions and operator product expansion (OPE) coefficients of an infinite number of operators appearing in the correlator under analysis. Based on this idea we develop the extremal functional method (EFM), a numerical procedure for deriving the spectrum and OPE coefficients of CFTs lying on the boundary (of solution space). We test the EFM by using it to rederive the low lying spectrum and OPE coefficients of the two-dimensional Ising model based solely on the dimension of a single scalar quasiprimary--no Virasoro algebra required. Our work serves as a benchmark for applications to more interesting, less known CFTs in the near future.

  6. Evaluation of exchange-correlation functionals for time-dependent density functional theory calculations on metal complexes.

    Science.gov (United States)

    Holland, Jason P; Green, Jennifer C

    2010-04-15

    The electronic absorption spectra of a range of copper and zinc complexes have been simulated by using time-dependent density functional theory (TD-DFT) calculations implemented in Gaussian03. In total, 41 exchange-correlation (XC) functionals including first-, second-, and third-generation (meta-generalized gradient approximation) DFT methods were compared in their ability to predict the experimental electronic absorption spectra. Both pure and hybrid DFT methods were tested and differences between restricted and unrestricted calculations were also investigated by comparison of analogous neutral zinc(II) and copper(II) complexes. TD-DFT calculated spectra were optimized with respect to the experimental electronic absorption spectra by use of a Matlab script. Direct comparison of the performance of each XC functional was achieved both qualitatively and quantitatively by comparison of optimized half-band widths, root-mean-squared errors (RMSE), energy scaling factors (epsilon(SF)), and overall quality-of-fit (Q(F)) parameters. Hybrid DFT methods were found to outperform all pure DFT functionals with B1LYP, B97-2, B97-1, X3LYP, and B98 functionals providing the highest quantitative and qualitative accuracy in both restricted and unrestricted systems. Of the functionals tested, B1LYP gave the most accurate results with both average RMSE and overall Q(F) 0.990) for the copper complexes. The XC functional performance in spin-restricted TD-DFT calculations on the zinc complexes was found to be slightly worse. PBE1PBE, mPW1PW91 and B1LYP gave the most accurate results with typical RMSE and Q(F) values between 5.3 and 7.3%, and epsilon(SF) around 0.930. These studies illustrate the power of modern TD-DFT calculations for exploring excited state transitions of metal complexes. 2009 Wiley Periodicals, Inc.

  7. The CRISP theory of hippocampal function in episodic memory

    Science.gov (United States)

    Cheng, Sen

    2013-01-01

    Over the past four decades, a “standard framework” has emerged to explain the neural mechanisms of episodic memory storage. This framework has been instrumental in driving hippocampal research forward and now dominates the design and interpretation of experimental and theoretical studies. It postulates that cortical inputs drive plasticity in the recurrent cornu ammonis 3 (CA3) synapses to rapidly imprint memories as attractor states in CA3. Here we review a range of experimental studies and argue that the evidence against the standard framework is mounting, notwithstanding the considerable evidence in its support. We propose CRISP as an alternative theory to the standard framework. CRISP is based on Context Reset by dentate gyrus (DG), Intrinsic Sequences in CA3, and Pattern completion in cornu ammonis 1 (CA1). Compared to previous models, CRISP uses a radically different mechanism for storing episodic memories in the hippocampus. Neural sequences are intrinsic to CA3, and inputs are mapped onto these intrinsic sequences through synaptic plasticity in the feedforward projections of the hippocampus. Hence, CRISP does not require plasticity in the recurrent CA3 synapses during the storage process. Like in other theories DG and CA1 play supporting roles, however, their function in CRISP have distinct implications. For instance, CA1 performs pattern completion in the absence of CA3 and DG contributes to episodic memory retrieval, increasing the speed, precision, and robustness of retrieval. We propose the conceptual theory, discuss its implications for experimental results and suggest testable predictions. It appears that CRISP not only accounts for those experimental results that are consistent with the standard framework, but also for results that are at odds with the standard framework. We therefore suggest that CRISP is a viable, and perhaps superior, theory for the hippocampal function in episodic memory. PMID:23653597

  8. Recent developments in LIBXC - A comprehensive library of functionals for density functional theory

    Science.gov (United States)

    Lehtola, Susi; Steigemann, Conrad; Oliveira, Micael J. T.; Marques, Miguel A. L.

    2018-01-01

    LIBXC is a library of exchange-correlation functionals for density-functional theory. We are concerned with semi-local functionals (or the semi-local part of hybrid functionals), namely local-density approximations, generalized-gradient approximations, and meta-generalized-gradient approximations. Currently we include around 400 functionals for the exchange, correlation, and the kinetic energy, spanning more than 50 years of research. Moreover, LIBXC is by now used by more than 20 codes, not only from the atomic, molecular, and solid-state physics, but also from the quantum chemistry communities.

  9. Natural excitation orbitals from linear response theories : Time-dependent density functional theory, time-dependent Hartree-Fock, and time-dependent natural orbital functional theory

    NARCIS (Netherlands)

    Van Meer, R.; Gritsenko, O. V.; Baerends, E. J.

    2017-01-01

    Straightforward interpretation of excitations is possible if they can be described as simple single orbital-to-orbital (or double, etc.) transitions. In linear response time-dependent density functional theory (LR-TDDFT), the (ground state) Kohn-Sham orbitals prove to be such an orbital basis. In

  10. Thermoluminescence under an exponential heating function: I. Theory

    International Nuclear Information System (INIS)

    Kitis, G; Chen, R; Pagonis, V; Carinou, E; Kamenopoulou, V

    2006-01-01

    Constant temperature hot gas readers are widely employed in thermoluminescence dosimetry. In such readers the sample is heated according to an exponential heating function. The single glow-peak shape derived under this heating condition is not described by the TL kinetics equation corresponding to a linear heating rate. In the present work TL kinetics expressions, for first and general order kinetics, describing single glow-peak shapes under an exponential heating function are derived. All expressions were modified from their original form of I(n 0 , E, s, b, T) into I(I m , E, T m , b, T) in order to become more efficient for glow-curve deconvolution analysis. The efficiency of all algorithms was extensively tested using synthetic glow-peaks

  11. Efficient molecular density functional theory using generalized spherical harmonics expansions.

    Science.gov (United States)

    Ding, Lu; Levesque, Maximilien; Borgis, Daniel; Belloni, Luc

    2017-09-07

    We show that generalized spherical harmonics are well suited for representing the space and orientation molecular density in the resolution of the molecular density functional theory. We consider the common system made of a rigid solute of arbitrary complexity immersed in a molecular solvent, both represented by molecules with interacting atomic sites and classical force fields. The molecular solvent density ρ(r,Ω) around the solute is a function of the position r≡(x,y,z) and of the three Euler angles Ω≡(θ,ϕ,ψ) describing the solvent orientation. The standard density functional, equivalent to the hypernetted-chain closure for the solute-solvent correlations in the liquid theory, is minimized with respect to ρ(r,Ω). The up-to-now very expensive angular convolution products are advantageously replaced by simple products between projections onto generalized spherical harmonics. The dramatic gain in speed of resolution enables to explore in a systematic way molecular solutes of up to nanometric sizes in arbitrary solvents and to calculate their solvation free energy and associated microscopic solvent structure in at most a few minutes. We finally illustrate the formalism by tackling the solvation of molecules of various complexities in water.

  12. Nitrotyrosine adsorption on carbon nanotube: a density functional theory study

    Science.gov (United States)

    Majidi, R.; Karami, A. R.

    2014-05-01

    We have studied the effect of nitrotyrosine on electronic properties of different single-wall carbon nanotubes by density functional theory. Optimal adsorption configurations of nitrotyrosine adsorbed on carbon nanotube have been determined by calculation of adsorption energy. Adsorption energies indicate that nitrotyrosine is chemisorbed on carbon nanotubes. It is found that the nitrotyrosine adsorption modifies the electronic properties of the semiconducting carbon nanotubes significantly and these nanotubes become n-type semiconductors, while the effect of nitrotyrosine on metallic carbon nanotubes is not considerable and these nanotubes remain metallic. Results clarify sensitivity of carbon nanotubes to nitrotyrosine adsorption and suggest the possibility of using carbon nanotubes as biosensor for nitrotyrosine detection.

  13. The density functional theory and the charged fluid molecular dynamics

    International Nuclear Information System (INIS)

    Hansen, J.P.; Zerah, G.

    1993-01-01

    Car and Parrinello had the idea of combining the density functional theory (Hohenberg, Kohn and Sham) to the 'molecular dynamics' numerical modelling method, in order to simulate metallic or co-valent solids and liquids from the first principles. The objective of this paper is to present a simplified version of this method ab initio, applicable to classical and quantal charged systems. The method is illustrated with recent results on charged colloidal suspensions and highly correlated electron-proton plasmas. 1 fig., 21 refs

  14. Density functional theory for hydrogen storage materials: successes and opportunities

    International Nuclear Information System (INIS)

    Hector, L G Jr; Herbst, J F

    2008-01-01

    Solid state systems for hydrogen storage continue to be the focus of considerable international research, driven to a large extent by technological demands, especially for mobile applications. Density functional theory (DFT) has become a valuable tool in this effort. It has greatly expanded our understanding of the properties of known hydrides, including electronic structure, hydrogen bonding character, enthalpy of formation, elastic behavior, and vibrational energetics. Moreover, DFT holds substantial promise for guiding the discovery of new materials. In this paper we discuss, within the context of results from our own work, some successes and a few shortcomings of state-of-the-art DFT as applied to hydrogen storage materials

  15. Use of density functional theory in drug metabolism studies

    DEFF Research Database (Denmark)

    Rydberg, Patrik; Jørgensen, Flemming Steen; Olsen, Lars

    2014-01-01

    INTRODUCTION: The cytochrome P450 enzymes (CYPs) metabolize many drug compounds. They catalyze a wide variety of reactions, and potentially, a large number of different metabolites can be generated. Density functional theory (DFT) has, over the past decade, been shown to be a powerful tool...... isoforms. This is probably due to the fact that the binding of the substrates is not the major determinant. When binding of the substrate plays a significant role, the well-known issue of determining the free energy of binding is the challenge. How approaches taking the protein environment into account...

  16. Analysis of EBR-II neutron and photon physics by multidimensional transport-theory techniques

    International Nuclear Information System (INIS)

    Jacqmin, R.P.; Finck, P.J.; Palmiotti, G.

    1994-01-01

    This paper contains a review of the challenges specific to the EBR-II core physics, a description of the methods and techniques which have been developed for addressing these challenges, and the results of some validation studies relative to power-distribution calculations. Numerical tests have shown that the VARIANT nodal code yields eigenvalue and power predictions as accurate as finite difference and discrete ordinates transport codes, at a small fraction of the cost. Comparisons with continuous-energy Monte Carlo results have proven that the errors introduced by the use of the diffusion-theory approximation in the collapsing procedure to obtain broad-group cross sections, kerma factors, and photon-production matrices, have a small impact on the EBR-II neutron/photon power distribution

  17. Constraining top quark effective theory in the LHC Run II era

    Energy Technology Data Exchange (ETDEWEB)

    Buckley, Andy; Englert, Christoph; Ferrando, James; Miller, David J.; Moore, Liam; Russell, Michael; White, Chris D. [School of Physics and Astronomy, Scottish Universities Physics Alliance, University of Glasgow,Glasgow G12 8QQ, Scotland (United Kingdom); Collaboration: The TopFitter collaboration

    2016-04-04

    We perform an up-to-date global fit of top quark effective theory to experimental data from the Tevatron, and from LHC Runs I and II. Experimental data includes total cross-sections up to 13 TeV, as well as differential distributions, for both single top and pair production. We also include the top quark width, charge asymmetries, and polarisation information from top decay products. We present bounds on the coefficients of dimension six operators, and examine the interplay between inclusive and differential measurements, and Tevatron/LHC data. All results are currently in good agreement with the Standard Model.

  18. A temperature-dependent theory for HeII: Application to the liquid structure factor

    International Nuclear Information System (INIS)

    Chela-Flores, J.; Ghassib, H.B.

    1981-08-01

    A temperature-dependent theory is presented for HeII, which is based on both a gauge-theoretic formulation as well as a mean-field (Hartree) approach. A simple model calculation is then performed within this framework for the liquid structure factor of the system. In particular, explicit expressions are obtained for the low-momentum-transfer and low-temperature limits, which seem to conform with the available experimental data. Further, the curvature of the structure factor is predicted, under these circumstances, to be only mildly dependent on temperature. Throughout, we compare and contrast with other theoretical attempts, including Feynman's. (author)

  19. Towards a comprehensive theory for He II: A temperature-dependent field-theoretic approach

    International Nuclear Information System (INIS)

    Ghassib, H.B.; Chela-Flores, J.

    1983-07-01

    New experimental aspects of He II, as well as recent developments in particle physics, are invoked to construct the rudiments of a comprehensive theory in which temperature-dependent U(1) and SU(2) gauge fields are incorporated into a hierarchy of effective Lagrangians. It is conjectured that an SU(n) gauge-theoretic description of superfluidity may be obtained in the limit n→infinity. However, it is outlined how experiments can be understood in the zeroth, first and second order of the hierarchy. (author)

  20. Approximate self-consistent potentials for density-functional-theory exchange-correlation functionals

    International Nuclear Information System (INIS)

    Cafiero, Mauricio; Gonzalez, Carlos

    2005-01-01

    We show that potentials for exchange-correlation functionals within the Kohn-Sham density-functional-theory framework may be written as potentials for simpler functionals multiplied by a factor close to unity, and in a self-consistent field calculation, these effective potentials find the correct self-consistent solutions. This simple theory is demonstrated with self-consistent exchange-only calculations of the atomization energies of some small molecules using the Perdew-Kurth-Zupan-Blaha (PKZB) meta-generalized-gradient-approximation (meta-GGA) exchange functional. The atomization energies obtained with our method agree with or surpass previous meta-GGA calculations performed in a non-self-consistent manner. The results of this work suggest the utility of this simple theory to approximate exchange-correlation potentials corresponding to energy functionals too complicated to generate closed forms for their potentials. We hope that this method will encourage the development of complex functionals which have correct boundary conditions and are free of self-interaction errors without the worry that the functionals are too complex to differentiate to obtain potentials

  1. On the role of general system theory for functional neuroimaging.

    Science.gov (United States)

    Stephan, Klaas Enno

    2004-12-01

    One of the most important goals of neuroscience is to establish precise structure-function relationships in the brain. Since the 19th century, a major scientific endeavour has been to associate structurally distinct cortical regions with specific cognitive functions. This was traditionally accomplished by correlating microstructurally defined areas with lesion sites found in patients with specific neuropsychological symptoms. Modern neuroimaging techniques with high spatial resolution have promised an alternative approach, enabling non-invasive measurements of regionally specific changes of brain activity that are correlated with certain components of a cognitive process. Reviewing classic approaches towards brain structure-function relationships that are based on correlational approaches, this article argues that these approaches are not sufficient to provide an understanding of the operational principles of a dynamic system such as the brain but must be complemented by models based on general system theory. These models reflect the connectional structure of the system under investigation and emphasize context-dependent couplings between the system elements in terms of effective connectivity. The usefulness of system models whose parameters are fitted to measured functional imaging data for testing hypotheses about structure-function relationships in the brain and their potential for clinical applications is demonstrated by several empirical examples.

  2. Lecture notes: string theory and zeta-function

    Energy Technology Data Exchange (ETDEWEB)

    Toppan, Francesco [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil). E-mail: toppan@cbpf.br

    2001-11-01

    These lecture notes are based on a revised and LaTexed version of the Master thesis defended at ISAS. The research part being omitted, they included a review of the bosonic closed string a la Polyakov and of the one-loop background field method of quantisation defined through the zeta-function. In an appendix some basic features of the Riemann zeta-function are also reviewed. The pedagogical aspects of the material here presented are particularly emphasized. These notes are used, together with the Scherk's article in Rev. Mod. Phys. and the first volume of the Polchinski book, for the mini-course on String Theory (16-hours of lectures) held at CBPF. In this course the Green-Schwarz-Witten two-volumes book is also used for consultative purposes. (author)

  3. Functional methods underlying classical mechanics, relativity and quantum theory

    International Nuclear Information System (INIS)

    Kryukov, A

    2013-01-01

    The paper investigates the physical content of a recently proposed mathematical framework that unifies the standard formalisms of classical mechanics, relativity and quantum theory. In the framework states of a classical particle are identified with Dirac delta functions. The classical space is ''made'' of these functions and becomes a submanifold in a Hilbert space of states of the particle. The resulting embedding of the classical space into the space of states is highly non-trivial and accounts for numerous deep relations between classical and quantum physics and relativity. One of the most striking results is the proof that the normal probability distribution of position of a macroscopic particle (equivalently, position of the corresponding delta state within the classical space submanifold) yields the Born rule for transitions between arbitrary quantum states.

  4. Complex analysis fundamentals of the classical theory of functions

    CERN Document Server

    Stalker, John

    1998-01-01

    This clear, concise introduction to the classical theory of one complex variable is based on the premise that "anything worth doing is worth doing with interesting examples." The content is driven by techniques and examples rather than definitions and theorems. This self-contained monograph is an excellent resource for a self-study guide and should appeal to a broad audience. The only prerequisite is a standard calculus course. The first chapter deals with a beautiful presentation of special functions. . . . The third chapter covers elliptic and modular functions. . . in much more detail, and from a different point of view, than one can find in standard introductory books. . . . For [the] subjects that are omitted, the author has suggested some excellent references for the reader who wants to go through these topics. The book is read easily and with great interest. It can be recommended to both students as a textbook and to mathematicians and physicists as a useful reference. ---Mathematical Reviews Mainly or...

  5. Magnetic behavior study of samarium nitride using density functional theory

    Science.gov (United States)

    Som, Narayan N.; Mankad, Venu H.; Dabhi, Shweta D.; Patel, Anjali; Jha, Prafulla K.

    2018-02-01

    In this work, the state-of-art density functional theory is employed to study the structural, electronic and magnetic properties of samarium nitride (SmN). We have performed calculation for both ferromagnetic and antiferromagnetic states in rock-salt phase. The calculated results of optimized lattice parameter and magnetic moment agree well with the available experimental and theoretical values. From energy band diagram and electronic density of states, we observe a half-metallic behaviour in FM phase of rock salt SmN in while metallicity in AFM I and AFM III phases. We present and discuss our current understanding of the possible half-metallicity together with the magnetic ordering in SmN. The calculated phonon dispersion curves shows dynamical stability of the considered structures. The phonon density of states and Eliashberg functional have also been analysed to understand the superconductivity in SmN.

  6. A J matrix engine for density functional theory calculations

    International Nuclear Information System (INIS)

    White, C.A.; Head-Gordon, M.

    1996-01-01

    We introduce a new method for the formation of the J matrix (Coulomb interaction matrix) within a basis of Cartesian Gaussian functions, as needed in density functional theory and Hartree endash Fock calculations. By summing the density matrix into the underlying Gaussian integral formulas, we have developed a J matrix open-quote open-quote engine close-quote close-quote which forms the exact J matrix without explicitly forming the full set of two electron integral intermediates. Several precomputable quantities have been identified, substantially reducing the number of floating point operations and memory accesses needed in a J matrix calculation. Initial timings indicate a speedup of greater than four times for the (pp parallel pp) class of integrals with speedups increasing to over ten times for (ff parallel ff) integrals. copyright 1996 American Institute of Physics

  7. Geometry-based density functional theory an overview

    CERN Document Server

    Schmidt, M

    2003-01-01

    An overview of recent developments and applications of a specific density functional approach that originates from Rosenfeld's fundamental measure theory for hard spheres is given. Model systems that were treated include penetrable spheres that interact with a step function pair potential, the Widom-Rowlinson model, the Asakura-Oosawa colloid-polymer mixture, ternary mixtures of spheres, needles, and globular polymers, hard-body amphiphilic mixtures, fluids in porous media, and random sequential adsorption that describes non-equilibrium processes such as colloidal deposition and random car parking. In these systems various physical phenomena were studied, such as correlations in liquids, freezing and demixing phase behaviour, the properties of fluid interfaces with and without orientational order, and wetting and layering phenomena at walls.

  8. Geometry-based density functional theory: an overview

    Science.gov (United States)

    Schmidt, Matthias

    2003-01-01

    An overview of recent developments and applications of a specific density functional approach that originates from Rosenfeld's fundamental measure theory for hard spheres is given. Model systems that were treated include penetrable spheres that interact with a step function pair potential, the Widom-Rowlinson model, the Asakura-Oosawa colloid-polymer mixture, ternary mixtures of spheres, needles, and globular polymers, hard-body amphiphilic mixtures, fluids in porous media, and random sequential adsorption that describes non-equilibrium processes such as colloidal deposition and random car parking. In these systems various physical phenomena were studied, such as correlations in liquids, freezing and demixing phase behaviour, the properties of fluid interfaces with and without orientational order, and wetting and layering phenomena at walls.

  9. Geometry-based density functional theory: an overview

    International Nuclear Information System (INIS)

    Schmidt, Matthias

    2003-01-01

    An overview of recent developments and applications of a specific density functional approach that originates from Rosenfeld's fundamental measure theory for hard spheres is given. Model systems that were treated include penetrable spheres that interact with a step function pair potential, the Widom-Rowlinson model, the Asakura-Oosawa colloid-polymer mixture, ternary mixtures of spheres, needles, and globular polymers, hard-body amphiphilic mixtures, fluids in porous media, and random sequential adsorption that describes non-equilibrium processes such as colloidal deposition and random car parking. In these systems various physical phenomena were studied, such as correlations in liquids, freezing and demixing phase behaviour, the properties of fluid interfaces with and without orientational order, and wetting and layering phenomena at walls

  10. Generating functional for Donaldson invariants and operator algebra in topological D=4 Yang-Mills theory

    International Nuclear Information System (INIS)

    Johansen, A.A.

    1992-01-01

    It is shown, that under the certain constraints the generating functional for the Donaldson invariants in the D=4 topological Yang-Mills theory can be interpreted as a partition function for the renormalizable theory. 20 refs

  11. Introduction to functional and path integral methods in quantum field theory

    International Nuclear Information System (INIS)

    Strathdee, J.

    1991-11-01

    The following aspects concerning the use of functional and path integral methods in quantum field theory are discussed: generating functionals and the effective action, perturbation series, Yang-Mills theory and BRST symmetry. 10 refs, 3 figs

  12. Spin theory of the density functional: reduced matrices and density functions

    International Nuclear Information System (INIS)

    Pavlov, R.; Delchev, Y.; Pavlova, K.; Maruani, J.

    1993-01-01

    Expressions for the reduced matrices and density functions of N-fermion systems of arbitrary order s (1<=s<=N) are derived within the frame of rigorous spin approach to the density functional theory (DFT). Using the local-scale transformation method and taking into account the particle spin it is shown that the reduced matrices and density functions are functionals of the total one-fermion density. Similar dependence is found for the distribution density of s-particle aggregates. Generalization and applicability of DFT to the case of s-particle ensembles and aggregates is discussed. 14 refs

  13. Reduced density-matrix functional theory: Correlation and spectroscopy.

    Science.gov (United States)

    Di Sabatino, S; Berger, J A; Reining, L; Romaniello, P

    2015-07-14

    In this work, we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the calculation of total energies, occupation numbers, removal/addition energies, and spectral functions. We use the exactly solvable Hubbard dimer at 1/4 and 1/2 fillings as test systems. This allows us to analyze the underlying physics and to elucidate the origin of the observed trends. For comparison, we also report the results of the GW approximation, where the self-energy functional is approximated, but no further hypothesis is made concerning the approximations of the observables. In particular, we focus on the atomic limit, where the two sites of the dimer are pulled apart and electrons localize on either site with equal probability, unless a small perturbation is present: this is the regime of strong electron correlation. In this limit, using the Hubbard dimer at 1/2 filling with or without a spin-symmetry-broken ground state allows us to explore how degeneracies and spin-symmetry breaking are treated in RDMFT. We find that, within the used approximations, neither in RDMFT nor in GW, the signature of strong correlation is present, when looking at the removal/addition energies and spectral function from the spin-singlet ground state, whereas both give the exact result for the spin-symmetry broken case. Moreover, we show how the spectroscopic properties change from one spin structure to the other.

  14. General framework for fluctuating dynamic density functional theory

    Science.gov (United States)

    Durán-Olivencia, Miguel A.; Yatsyshin, Peter; Goddard, Benjamin D.; Kalliadasis, Serafim

    2017-12-01

    We introduce a versatile bottom-up derivation of a formal theoretical framework to describe (passive) soft-matter systems out of equilibrium subject to fluctuations. We provide a unique connection between the constituent-particle dynamics of real systems and the time evolution equation of their measurable (coarse-grained) quantities, such as local density and velocity. The starting point is the full Hamiltonian description of a system of colloidal particles immersed in a fluid of identical bath particles. Then, we average out the bath via Zwanzig’s projection-operator techniques and obtain the stochastic Langevin equations governing the colloidal-particle dynamics. Introducing the appropriate definition of the local number and momentum density fields yields a generalisation of the Dean-Kawasaki (DK) model, which resembles the stochastic Navier-Stokes description of a fluid. Nevertheless, the DK equation still contains all the microscopic information and, for that reason, does not represent the dynamical law of observable quantities. We address this controversial feature of the DK description by carrying out a nonequilibrium ensemble average. Adopting a natural decomposition into local-equilibrium and nonequilibrium contribution, where the former is related to a generalised version of the canonical distribution, we finally obtain the fluctuating-hydrodynamic equation governing the time-evolution of the mesoscopic density and momentum fields. Along the way, we outline the connection between the ad hoc energy functional introduced in previous DK derivations and the free-energy functional from classical density-functional theory. The resultant equation has the structure of a dynamical density-functional theory (DDFT) with an additional fluctuating force coming from the random interactions with the bath. We show that our fluctuating DDFT formalism corresponds to a particular version of the fluctuating Navier-Stokes equations, originally derived by Landau and Lifshitz

  15. Functional renormalization group and Kohn-Sham scheme in density functional theory

    Science.gov (United States)

    Liang, Haozhao; Niu, Yifei; Hatsuda, Tetsuo

    2018-04-01

    Deriving accurate energy density functional is one of the central problems in condensed matter physics, nuclear physics, and quantum chemistry. We propose a novel method to deduce the energy density functional by combining the idea of the functional renormalization group and the Kohn-Sham scheme in density functional theory. The key idea is to solve the renormalization group flow for the effective action decomposed into the mean-field part and the correlation part. Also, we propose a simple practical method to quantify the uncertainty associated with the truncation of the correlation part. By taking the φ4 theory in zero dimension as a benchmark, we demonstrate that our method shows extremely fast convergence to the exact result even for the highly strong coupling regime.

  16. The spin polarized linear response from density functional theory: Theory and application to atoms

    Energy Technology Data Exchange (ETDEWEB)

    Fias, Stijn, E-mail: sfias@vub.ac.be; Boisdenghien, Zino; De Proft, Frank; Geerlings, Paul [General Chemistry (ALGC), Vrije Universiteit Brussel (Free University Brussels – VUB), Pleinlaan 2, 1050 Brussels (Belgium)

    2014-11-14

    Within the context of spin polarized conceptual density functional theory, the spin polarized linear response functions are introduced both in the [N, N{sub s}] and [N{sub α}, N{sub β}] representations. The mathematical relations between the spin polarized linear response functions in both representations are examined and an analytical expression for the spin polarized linear response functions in the [N{sub α}, N{sub β}] representation is derived. The spin polarized linear response functions were calculated for all atoms up to and including argon. To simplify the plotting of our results, we integrated χ(r, r′) to a quantity χ(r, r{sup ′}), circumventing the θ and ϕ dependence. This allows us to plot and to investigate the periodicity throughout the first three rows in the periodic table within the two different representations. For the first time, χ{sub αβ}(r, r{sup ′}), χ{sub βα}(r, r{sup ′}), and χ{sub SS}(r, r{sup ′}) plots have been calculated and discussed. By integration of the spin polarized linear response functions, different components to the polarisability, α{sub αα}, α{sub αβ}, α{sub βα}, and α{sub ββ} have been calculated.

  17. Symbolic Computation, Number Theory, Special Functions, Physics and Combinatorics

    CERN Document Server

    Ismail, Mourad

    2001-01-01

    These are the proceedings of the conference "Symbolic Computation, Number Theory, Special Functions, Physics and Combinatorics" held at the Department of Mathematics, University of Florida, Gainesville, from November 11 to 13, 1999. The main emphasis of the conference was Com­ puter Algebra (i. e. symbolic computation) and how it related to the fields of Number Theory, Special Functions, Physics and Combinatorics. A subject that is common to all of these fields is q-series. We brought together those who do symbolic computation with q-series and those who need q-series in­ cluding workers in Physics and Combinatorics. The goal of the conference was to inform mathematicians and physicists who use q-series of the latest developments in the field of q-series and especially how symbolic computa­ tion has aided these developments. Over 60 people were invited to participate in the conference. We ended up having 45 participants at the conference, including six one hour plenary speakers and 28 half hour speakers. T...

  18. An Evolutionary Game Theory Model of Spontaneous Brain Functioning.

    Science.gov (United States)

    Madeo, Dario; Talarico, Agostino; Pascual-Leone, Alvaro; Mocenni, Chiara; Santarnecchi, Emiliano

    2017-11-22

    Our brain is a complex system of interconnected regions spontaneously organized into distinct networks. The integration of information between and within these networks is a continuous process that can be observed even when the brain is at rest, i.e. not engaged in any particular task. Moreover, such spontaneous dynamics show predictive value over individual cognitive profile and constitute a potential marker in neurological and psychiatric conditions, making its understanding of fundamental importance in modern neuroscience. Here we present a theoretical and mathematical model based on an extension of evolutionary game theory on networks (EGN), able to capture brain's interregional dynamics by balancing emulative and non-emulative attitudes among brain regions. This results in the net behavior of nodes composing resting-state networks identified using functional magnetic resonance imaging (fMRI), determining their moment-to-moment level of activation and inhibition as expressed by positive and negative shifts in BOLD fMRI signal. By spontaneously generating low-frequency oscillatory behaviors, the EGN model is able to mimic functional connectivity dynamics, approximate fMRI time series on the basis of initial subset of available data, as well as simulate the impact of network lesions and provide evidence of compensation mechanisms across networks. Results suggest evolutionary game theory on networks as a new potential framework for the understanding of human brain network dynamics.

  19. Density-functional theory simulation of large quantum dots

    Science.gov (United States)

    Jiang, Hong; Baranger, Harold U.; Yang, Weitao

    2003-10-01

    Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. Here an efficient method for the simulation of quantum dots using density-function theory is developed; it includes the particle-in-the-box representation of the Kohn-Sham orbitals, an efficient conjugate-gradient method to directly minimize the total energy, a Fourier convolution approach for the calculation of the Hartree potential, and a simplified multigrid technique to accelerate the convergence. We test the methodology in a two-dimensional model system and show that numerical studies of large quantum dots with several hundred electrons become computationally affordable. In the noninteracting limit, the classical dynamics of the system we study can be continuously varied from integrable to fully chaotic. The qualitative difference in the noninteracting classical dynamics has an effect on the quantum properties of the interacting system: integrable classical dynamics leads to higher-spin states and a broader distribution of spacing between Coulomb blockade peaks.

  20. Spin-Density Functionals from Current-Density Functional Theory and Vice Versa: A Road towards New Approximations

    International Nuclear Information System (INIS)

    Capelle, K.; Gross, E.

    1997-01-01

    It is shown that the exchange-correlation functional of spin-density functional theory is identical, on a certain set of densities, with the exchange-correlation functional of current-density functional theory. This rigorous connection is used to construct new approximations of the exchange-correlation functionals. These include a conceptually new generalized-gradient spin-density functional and a nonlocal current-density functional. copyright 1997 The American Physical Society

  1. Dynamic field theory and executive functions: lending explanation to current theories of development.

    Science.gov (United States)

    Morton, J Bruce

    2014-06-01

    Buss and Spencer's monograph is an impressive achievement that is sure to have a lasting impact on the field of child development. The dynamic field theory (DFT) model that forms the heart of this contribution is ambitious in scope, detailed in its implementation, and rigorously tested against data, old and new. As such, the ideas contained in this fine document represent a qualitative advance in our understanding of young children's behavior, and lay a foundation for future research into the developmental origins of executive functioning. © 2014 The Society for Research in Child Development, Inc.

  2. Potential Functional Embedding Theory at the Correlated Wave Function Level. 2. Error Sources and Performance Tests.

    Science.gov (United States)

    Cheng, Jin; Yu, Kuang; Libisch, Florian; Dieterich, Johannes M; Carter, Emily A

    2017-03-14

    Quantum mechanical embedding theories partition a complex system into multiple spatial regions that can use different electronic structure methods within each, to optimize trade-offs between accuracy and cost. The present work incorporates accurate but expensive correlated wave function (CW) methods for a subsystem containing the phenomenon or feature of greatest interest, while self-consistently capturing quantum effects of the surroundings using fast but less accurate density functional theory (DFT) approximations. We recently proposed two embedding methods [for a review, see: Acc. Chem. Res. 2014 , 47 , 2768 ]: density functional embedding theory (DFET) and potential functional embedding theory (PFET). DFET provides a fast but non-self-consistent density-based embedding scheme, whereas PFET offers a more rigorous theoretical framework to perform fully self-consistent, variational CW/DFT calculations [as defined in part 1, CW/DFT means subsystem 1(2) is treated with CW(DFT) methods]. When originally presented, PFET was only tested at the DFT/DFT level of theory as a proof of principle within a planewave (PW) basis. Part 1 of this two-part series demonstrated that PFET can be made to work well with mixed Gaussian type orbital (GTO)/PW bases, as long as optimized GTO bases and consistent electron-ion potentials are employed throughout. Here in part 2 we conduct the first PFET calculations at the CW/DFT level and compare them to DFET and full CW benchmarks. We test the performance of PFET at the CW/DFT level for a variety of types of interactions (hydrogen bonding, metallic, and ionic). By introducing an intermediate CW/DFT embedding scheme denoted DFET/PFET, we show how PFET remedies different types of errors in DFET, serving as a more robust type of embedding theory.

  3. Development of affective theory of mind across adolescence: disentangling the role of executive functions.

    Science.gov (United States)

    Vetter, Nora C; Altgassen, Mareike; Phillips, Louise; Mahy, Caitlin E V; Kliegel, Matthias

    2013-01-01

    Theory of mind, the ability to understand mental states, involves inferences about others' cognitive (cognitive theory of mind) and emotional (affective theory of mind) mental states. The current study explored the role of executive functions in developing affective theory of mind across adolescence. Affective theory of mind and three subcomponents of executive functions (inhibition, updating, and shifting) were measured. Affective theory of mind was positively related to age, and all three executive functions. Specifically, inhibition explained the largest amount of variance in age-related differences in affective theory of mind.

  4. Multiscale time-dependent density functional theory: Demonstration for plasmons.

    Science.gov (United States)

    Jiang, Jiajian; Abi Mansour, Andrew; Ortoleva, Peter J

    2017-08-07

    Plasmon properties are of significant interest in pure and applied nanoscience. While time-dependent density functional theory (TDDFT) can be used to study plasmons, it becomes impractical for elucidating the effect of size, geometric arrangement, and dimensionality in complex nanosystems. In this study, a new multiscale formalism that addresses this challenge is proposed. This formalism is based on Trotter factorization and the explicit introduction of a coarse-grained (CG) structure function constructed as the Weierstrass transform of the electron wavefunction. This CG structure function is shown to vary on a time scale much longer than that of the latter. A multiscale propagator that coevolves both the CG structure function and the electron wavefunction is shown to bring substantial efficiency over classical propagators used in TDDFT. This efficiency follows from the enhanced numerical stability of the multiscale method and the consequence of larger time steps that can be used in a discrete time evolution. The multiscale algorithm is demonstrated for plasmons in a group of interacting sodium nanoparticles (15-240 atoms), and it achieves improved efficiency over TDDFT without significant loss of accuracy or space-time resolution.

  5. Partially massless higher-spin theory II: one-loop effective actions

    Energy Technology Data Exchange (ETDEWEB)

    Brust, Christopher [Perimeter Institute for Theoretical Physics,31 Caroline St. N, Waterloo, Ontario, N2L 2Y5 (Canada); Hinterbichler, Kurt [CERCA, Department of Physics, Case Western Reserve University,10900 Euclid Ave, Cleveland, OH, 44106 (United States)

    2017-01-30

    We continue our study of a generalization of the D-dimensional linearized Vasiliev higher-spin equations to include a tower of partially massless (PM) fields. We compute one-loop effective actions by evaluating zeta functions for both the “minimal” and “non-minimal” parity-even versions of the theory. Specifically, we compute the log-divergent part of the effective action in odd-dimensional Euclidean AdS spaces for D=7 through 19 (dual to the a-type conformal anomaly of the dual boundary theory), and the finite part of the effective action in even-dimensional Euclidean AdS spaces for D=4 through 8 (dual to the free energy on a sphere of the dual boundary theory). We pay special attention to the case D=4, where module mixings occur in the dual field theory and subtlety arises in the one-loop computation. The results provide evidence that the theory is UV complete and one-loop exact, and we conjecture and provide evidence for a map between the inverse Newton’s constant of the partially massless higher-spin theory and the number of colors in the dual CFT.

  6. Partially massless higher-spin theory II: one-loop effective actions

    International Nuclear Information System (INIS)

    Brust, Christopher; Hinterbichler, Kurt

    2017-01-01

    We continue our study of a generalization of the D-dimensional linearized Vasiliev higher-spin equations to include a tower of partially massless (PM) fields. We compute one-loop effective actions by evaluating zeta functions for both the “minimal” and “non-minimal” parity-even versions of the theory. Specifically, we compute the log-divergent part of the effective action in odd-dimensional Euclidean AdS spaces for D=7 through 19 (dual to the a-type conformal anomaly of the dual boundary theory), and the finite part of the effective action in even-dimensional Euclidean AdS spaces for D=4 through 8 (dual to the free energy on a sphere of the dual boundary theory). We pay special attention to the case D=4, where module mixings occur in the dual field theory and subtlety arises in the one-loop computation. The results provide evidence that the theory is UV complete and one-loop exact, and we conjecture and provide evidence for a map between the inverse Newton’s constant of the partially massless higher-spin theory and the number of colors in the dual CFT.

  7. Rydberg energies using excited state density functional theory

    International Nuclear Information System (INIS)

    Cheng, C.-L.; Wu Qin; Van Voorhis, Troy

    2008-01-01

    We utilize excited state density functional theory (eDFT) to study Rydberg states in atoms. We show both analytically and numerically that semilocal functionals can give quite reasonable Rydberg energies from eDFT, even in cases where time dependent density functional theory (TDDFT) fails catastrophically. We trace these findings to the fact that in eDFT the Kohn-Sham potential for each state is computed using the appropriate excited state density. Unlike the ground state potential, which typically falls off exponentially, the sequence of excited state potentials has a component that falls off polynomially with distance, leading to a Rydberg-type series. We also address the rigorous basis of eDFT for these systems. Perdew and Levy have shown using the constrained search formalism that every stationary density corresponds, in principle, to an exact stationary state of the full many-body Hamiltonian. In the present context, this means that the excited state DFT solutions are rigorous as long as they deliver the minimum noninteracting kinetic energy for the given density. We use optimized effective potential techniques to show that, in some cases, the eDFT Rydberg solutions appear to deliver the minimum kinetic energy because the associated density is not pure state v-representable. We thus find that eDFT plays a complementary role to constrained DFT: The former works only if the excited state density is not the ground state of some potential while the latter applies only when the density is a ground state density.

  8. Continuum theory of the mixed-state and surface Joule effects in type-II superconductors

    International Nuclear Information System (INIS)

    Hocquet, T.; Mathieu, P.; Simon, Y.

    1992-01-01

    A phenomenological theory of vortex motion, where the mixed state is regarded as a continuum, has been proposed by two of the authors in a short previous letter. Its outlines are recalled in this paper with further comments and arguments; in particular the basic equations and their implications are discussed at some length. This theory leads to a model of pinning, from which we argue that critical currents I c , in soft type-II samples of standard bulk homogeneity, should be governed essentially by surface defects. I c is interpreted as a physically well-defined part of the total transport current I, which is flowing over a small depth close to the surface. Thus, on the scale of an ordinary sample, this part of the transport current is superficial, the remaining part I-I c being uniformly distributed over the cross section. Coherently, an analysis of the dissipation in such samples predicts that the part VI c of the total Joule effect VI must arise as surface heat sources, while the Joule effect V(I-I c ), usually associated with the steady viscous flow of vortices, is uniformly distributed in the bulk. As a proof, we present a method, using second-sound acoustics, to detect and separate surface and volume heat sources. Experimental results give clear evidence of a surface Joule effect, and support the validity of our model of surface pinning in soft materials

  9. Higher derivatives in Type II and M-theory on Calabi-Yau threefolds

    Science.gov (United States)

    Grimm, Thomas W.; Mayer, Kilian; Weissenbacher, Matthias

    2018-02-01

    The four- and five-dimensional effective actions of Calabi-Yau threefold compactifications are derived with a focus on terms involving up to four space-time derivatives. The starting points for these reductions are the ten- and eleven-dimensional supergravity actions supplemented with the known eight-derivative corrections that have been inferred from Type II string amplitudes. The corrected background solutions are determined and the fluctuations of the Kähler structure of the compact space and the form-field back-ground are discussed. It is concluded that the two-derivative effective actions for these fluctuations only takes the expected supergravity form if certain additional ten- and eleven-dimensional higher-derivative terms for the form-fields are included. The main results on the four-derivative terms include a detailed treatment of higher-derivative gravity coupled to Kähler structure deformations. This is supplemented by a derivation of the vector sector in reductions to five dimensions. While the general result is only given as an expansion in the fluctuations, a complete treatment of the one-Kähler modulus case is presented for both Type II theories and M-theory.

  10. Zero sequences of holomorphic functions, representation of meromorphic functions. II. Entire functions

    International Nuclear Information System (INIS)

    Khabibullin, Bulat N

    2009-01-01

    Let Λ={λ k } be a sequence of points in the complex plane C and f a non-trivial entire function of finite order ρ and finite type σ such that f=0 on Λ. Upper bounds for functions such as the Weierstrass-Hadamard canonical product of order ρ constructed from the sequence Λ are obtained. Similar bounds for meromorphic functions are also derived. These results are used to estimate the radius of completeness of a system of exponentials in C. Bibliography: 26 titles.

  11. The corona problem connections between operator theory, function theory, and geometry

    CERN Document Server

    Krantz, Steven; Sawyer, Eric; Treil, Sergei; Wick, Brett

    2014-01-01

    The purpose of the corona workshop was to consider the corona problem in both one and several complex variables, both in the context of function theory and harmonic analysis as well as the context of operator theory and functional analysis. It was held in June 2012 at the Fields Institute in Toronto, and attended by about fifty mathematicians. This volume validates and commemorates the workshop, and records some of the ideas that were developed within. The corona problem dates back to 1941. It has exerted a powerful influence over mathematical analysis for nearly 75 years. There is material to help bring people up to speed in the latest ideas of the subject, as well as historical material to provide background. Particularly noteworthy is a history of the corona problem, authored by the five organizers, that provides a unique glimpse at how the problem and its many different solutions have developed. There has never been a meeting of this kind, and there has never been a volume of this kind. Mathematicians—...

  12. Demonstration of a viable quantitative theory for interplanetary type II radio bursts

    Energy Technology Data Exchange (ETDEWEB)

    Schmidt, J. M., E-mail: jschmidt@physics.usyd.edu.au; Cairns, Iver H. [School of Physics, Physics Road, Building A28, University of Sydney, NSW 2006 (Australia)

    2016-03-25

    Between 29 November and 1 December 2013 the two widely separated spacecraft STEREO A and B observed a long lasting, intermittent, type II radio burst for the extended frequency range ≈ 4 MHz to 30 kHz, including an intensification when the shock wave of the associated coronal mass ejection (CME) reached STEREO A. We demonstrate for the first time our ability to quantitatively and accurately simulate the fundamental (F) and harmonic (H) emission of type II bursts from the higher corona (near 11 solar radii) to 1 AU. Our modeling requires the combination of data-driven three-dimensional magnetohydrodynamic simulations for the CME and plasma background, carried out with the BATS-R-US code, with an analytic quantitative kinetic model for both F and H radio emission, including the electron reflection at the shock, growth of Langmuir waves and radio waves, and the radiations propagation to an arbitrary observer. The intensities and frequencies of the observed radio emissions vary hugely by factors ≈ 10{sup 6} and ≈ 10{sup 3}, respectively; the theoretical predictions are impressively accurate, being typically in error by less than a factor of 10 and 20 %, for both STEREO A and B. We also obtain accurate predictions for the timing and characteristics of the shock and local radio onsets at STEREO A, the lack of such onsets at STEREO B, and the z-component of the magnetic field at STEREO A ahead of the shock, and in the sheath. Very strong support is provided by these multiple agreements for the theory, the efficacy of the BATS-R-US code, and the vision of using type IIs and associated data-theory iterations to predict whether a CME will impact Earth’s magnetosphere and drive space weather events.

  13. Density functional theory of the electrical double layer: the RFD functional

    International Nuclear Information System (INIS)

    Gillespie, Dirk; Valisko, Monika; Boda, Dezso

    2005-01-01

    Density functional theory (DFT) of electrolytes is applied to the electrical double layer under a wide range of conditions. The ions are charged, hard spheres of different size and valence, and the wall creating the double layer is uncharged, weakly charged, and strongly charged. Under all conditions, the density and electrostatic potential profiles calculated using the recently proposed RFD electrostatic functional (Gillespie et al 2002 J. Phys.: Condens. Matter 14 12129; 2003 Phys. Rev. E 68 031503) compare well to Monte Carlo simulations. When the wall is strongly charged, the RFD functional results agree with the results of a simpler perturbative electrostatic DFT, but the two functionals' results qualitatively disagree when the wall is uncharged or weakly charged. The RFD functional reproduces these phenomena of weakly charged double layers. It also reproduces bulk thermodynamic quantities calculated from pair correlation functions

  14. Theory of Mind and Executive Functioning Following Stroke.

    Science.gov (United States)

    Hamilton, Jackie; Radlak, Bogna; Morris, Paul G; Phillips, Louise H

    2017-08-01

    Cognitive deficits following stroke are well documented, but less is known about problems with social skills such as understanding others' thoughts and feelings. This study investigated the effect of stroke on a visual-affective measure of social understanding: the Reading the Mind in the Eyes test (RMET). The aims were to investigate whether right hemisphere stroke was particularly detrimental to this aspect of Theory of Mind (ToM), and investigate the relationship between ToM ability and executive function following stroke. Performance of stroke patients (right hemisphere stroke, n = 15; left hemisphere stroke, n = 15) was compared to that of controls (n = 40) matched for age, years of education, and IQ on tasks measuring ToM and executive functioning. Right hemisphere stroke was associated with impaired ToM ability, but left hemisphere stroke was not. There was no effect of stroke on a matched non-ToM control task. High correlations were found between performance on the RMET and some measures of executive functioning in participants with right hemisphere stroke only. Further analyses suggested that deficits in executive functioning could not statistically explain all of the difficulties shown by stroke participants on the RMET. A reduction in the ability to attribute mental states to others following right hemisphere stroke may adversely affect psychosocial functioning, disrupt interpersonal relationships, and lead to reduced quality of life. The clinical importance of these findings, implications for clinical practice and future research are discussed. © The Author 2017. Published by Oxford University Press. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  15. Thermodynamics as a Foundation for Density Functional Theory

    International Nuclear Information System (INIS)

    Argaman, Nathan

    2014-01-01

    Density Functional Theory (DFT) is the method of choice for an ever increasing number of electronic structure computations (recently reaching 30,000 publications per year). It was founded in the sixties on the basis of the Hohenberg-Kohn theorem and the Kohn-Sham equations, which were originally proved and derived for electronic ground states. Alternatively, one may use thermodynamics to derive DFT for finite-temperature ensembles, with the ground-state theory recovered in the zero temperature limit. Specifically, the transformation from chemical potential µ to electron number N as a free variable may be directly generalized to clarify how DFT uses the density distribution n(r), rather than the external potential v(r), to specify a particular inhomogeneous electronic system. Relating interacting and non-interacting systems with the same n(r) distribution, one recovers not only the Kohn-Sham formulation, but also the so-called adiabatic connection theorem, which gives an explicit expression for the exchange-correlation energy in terms of the 'exchangecorrelation hole.' This derivation has the advantage of being constructive, rather than being based on a reductio ad absurdum argument. It thus serves as an excellent basis for a discussion of the approximations which are inevitably introduced, including the Local Density Approximation (LDA) and the Generalized Gradient Approximation (GGA)

  16. Electronic structure modeling of InAs/GaSb superlattices with hybrid density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Garwood, Tristan [Univ. of New Mexico, Albuquerque, NM (United States). Center for High Technology Materials; Modine, Normand A. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Krishna, S. [Univ. of New Mexico, Albuquerque, NM (United States). Center for High Technology Materials

    2016-12-18

    The application of first-principles calculations holds promise for greatly improving our understanding of semiconductor superlattices. By developing a procedure to accurately predict band gaps using hybrid density functional theory, it lays the groundwork for future studies investigating more nuanced properties of these structures. Our approach allows a priori prediction of the properties of SLS structures using only the band gaps of the constituent materials. Furthermore, it should enable direct investigation of the effects of interface structure, e.g., intermixing or ordering at the interface, on SLS properties. In this paper, we present band gap data for various InAs/GaSb type-II superlattice structures calculated using the generalized Kohn-Sham formulation of density functional theory. A PBE0-type hybrid functional was used, and the portion of the exact exchange was tuned to fit the band gaps of the binary compounds InAs and GaSb with the best agreement to bulk experimental values obtained with 18% of the exact exchange. The heterostructures considered in this study are 6 monolayer (ML) InAs/6 ML GaSb, 8 ML InAs/8 ML GaSb and 10 ML InAs/10 ML GaSb with deviations from the experimental band gaps ranging from 3% to 11%.

  17. Transition operators in electromagnetic-wave diffraction theory. II - Applications to optics

    Science.gov (United States)

    Hahne, G. E.

    1993-01-01

    The theory developed by Hahne (1992) for the diffraction of time-harmonic electromagnetic waves from fixed obstacles is briefly summarized and extended. Applications of the theory are considered which comprise, first, a spherical harmonic expansion of the so-called radiation impedance operator in the theory, for a spherical surface, and second, a reconsideration of familiar short-wavelength approximation from the new standpoint, including a derivation of the so-called physical optics method on the basis of quasi-planar approximation to the radiation impedance operator, augmented by the method of stationary phase. The latter includes a rederivation of the geometrical optics approximation for the complete Green's function for the electromagnetic field in the presence of a smooth- and a convex-surfaced perfectly electrically conductive obstacle.

  18. Density functional theory studies of transition metal nanoparticles in catalysis

    DEFF Research Database (Denmark)

    Greeley, Jeffrey Philip; Rankin, Rees; Zeng, Zhenhua

    2013-01-01

    Periodic Density Functional Theory calculations are capable of providing powerful insights into the structural, energetics, and electronic phenomena that underlie heterogeneous catalysis on transition metal nanoparticles. Such calculations are now routinely applied to single crystal metal surfaces...... and to subnanometer metal clusters. Descriptions of catalysis on truly nanosized structures, however, are generally not as well developed. In this talk, I will illustrate different approaches to analyzing nanocatalytic phenomena with DFT calculations. I will describe case studies from heterogeneous catalysis...... and electrocatalysis, in which single crystal models are combined with Wulff construction-based ideas to produce descriptions of average nanocatalyst behavior. Then, I will proceed to describe explicitly DFT-based descriptions of catalysis on truly nanosized particles (

  19. Jeans' criterion and nonextensive velocity distribution function in kinetic theory

    International Nuclear Information System (INIS)

    Du Jiulin

    2004-01-01

    The effect of nonextensivity of self-gravitating systems on the Jeans' criterion for gravitational instability is studied in the framework of Tsallis statistics. The nonextensivity is introduced in the Jeans problem by a generalized q-nonextensive velocity distribution function through the equation of state of ideal gas in nonextensive kinetic theory. A new Jeans' criterion is deduced with a factor √(2/(5-3q)) that, however, differs from that one in [Astron. Astrophys. 396 (2002) 309] and new results of gravitational instability are analyzed for the nonextensive parameter q. An understanding of physical meaning of q and a possible seismic observation to find astronomical evidence for a value of q different from unity are also discussed

  20. Nitrotyrosine adsorption on defective graphene: A density functional theory study

    Science.gov (United States)

    Majidi, R.; Karami, A. R.

    2015-06-01

    We have applied density functional theory to study adsorption of nitrotyrosine on perfect and defective graphene sheets. The graphene sheets with Stone-Wales (SW) defect, pentagon-nonagon (5-9) single vacancy, and pentagon-octagon-pentagon (5-8-5) double vacancy were considered. The calculations of adsorption energy showed that nitrotyrosine presents a more strong interaction with defective graphene rather than with perfect graphene sheet. The order of interaction strength is: SW>5-9>5-8-5>perfect graphene. It is found that the electronic properties of perfect and defective graphene are sensitive to the presence of nitrotyrosine. Hence, graphene sheets can be considered as a good sensor for detection of nitrotyrosine molecule which is observed in connection with several human disorders, such as Parkinson's and Alzheimer's disease.

  1. Theory of Mind and Executive Functions in Young Bilingual Children.

    Science.gov (United States)

    Dahlgren, SvenOlof; Almén, Helena; Dahlgren Sandberg, Annika

    2017-01-01

    Few studies have explored the relationship between theory of mind (ToM), executive function (EF), and bilingualism at the same time. In this study 14 young bilingual children were compared with monolingual children on a test battery composed of 5 ToM tests, 5 EF tests, and 1 test of general language ability. The result showed that despite significantly lower verbal ability, the bilingual children outperformed the monolingual ones on tests of EF. There were no differences in ToM performance. The authors argue that there is a strong relationship between bilingualism and EF, but, contrary to results from earlier studies, they could not find any relationship between bilingualism and ToM. EF did not predict ToM performance. Lack of a significant relationship could be due to the children's young age and consequently their low scores on the ToM tasks.

  2. Asymptotic series and functional integrals in quantum field theory

    International Nuclear Information System (INIS)

    Shirkov, D.V.

    1979-01-01

    Investigations of the methods for analyzing ultra-violet and infrared asymptotics in the quantum field theory (QFT) have been reviewed. A powerful method of the QFT analysis connected with the group property of renormalized transformations has been created at the first stage. The result of the studies of the second period is the constructive solution of the problem of outgoing the framework of weak coupling. At the third stage of studies essential are the asymptotic series and functional integrals in the QFT, which are used for obtaining the asymptotic type of the power expansion coefficients in the coupling constant at high values of the exponents for a number of simple models. Further advance to higher values of the coupling constant requires surmounting the difficulties resulting from the asymptotic character of expansions and a constructive application in the region of strong coupling (g >> 1)

  3. Oenin and Quercetin Copigmentation: Highlights From Density Functional Theory

    Directory of Open Access Journals (Sweden)

    Yunkui Li

    2018-06-01

    Full Text Available Making use of anthocyanin copigmentation, it is possible to effectively improve color quality and stability of red wines and other foods. This can be done by selecting strong copigments, but a 1-fold experimental screening usually entails a high cost and a low efficiency. The aim of this work is to show how a theoretical model based on density functional theory can be useful for an accurate and rapid prediction of copigmentation ability of a copigment. The present study, concerning the copigmentation between oenin and quercetin under the framework of implicit solvent, indicates that, in these conditions, the intermolecular hydrogen bonds play an important role in the system stabilization. The dispersion interaction slightly affects the structure, energies and UV-Vis spectral properties of the copigmentation complex.

  4. Density functional theory study of Al-doped hematite

    International Nuclear Information System (INIS)

    Rivera, Richard; Stashans, Arvids; Piedra, Lorena; Pinto, Henry P

    2012-01-01

    Using first-principles density functional theory calculations within the generalized gradient approximation (GGA) as well as the GGA+U approach, we study Al-doped α-Fe 2 O 3 crystals. Structural, electronic, magnetic and optical properties due to impurity incorporation have been investigated and discussed in detail. Atomic displacements and Bader charges on atoms have been computed, showing that Al dopant converts the chemical bonding in its neighbourhood into a more ionic one. This work enhances our knowledge about how a crystalline lattice reacts in the presence of an Al impurity. It was found that Al incorporation produces some local changes in the band structure of the material without the creation of local energy levels within the band gap. The results provide evidence for changes in the magnetic moments in the vicinity of a defect, which means that α-Fe 2 O 3 doped with aluminum might not act as an antiferromagnetic substance.

  5. Dynamic density functional theory of solid tumor growth: Preliminary models

    Directory of Open Access Journals (Sweden)

    Arnaud Chauviere

    2012-03-01

    Full Text Available Cancer is a disease that can be seen as a complex system whose dynamics and growth result from nonlinear processes coupled across wide ranges of spatio-temporal scales. The current mathematical modeling literature addresses issues at various scales but the development of theoretical methodologies capable of bridging gaps across scales needs further study. We present a new theoretical framework based on Dynamic Density Functional Theory (DDFT extended, for the first time, to the dynamics of living tissues by accounting for cell density correlations, different cell types, phenotypes and cell birth/death processes, in order to provide a biophysically consistent description of processes across the scales. We present an application of this approach to tumor growth.

  6. Computational complexity of time-dependent density functional theory

    International Nuclear Information System (INIS)

    Whitfield, J D; Yung, M-H; Tempel, D G; Aspuru-Guzik, A; Boixo, S

    2014-01-01

    Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence of a fictitious non-interacting system (known as the Kohn–Sham system), which can reproduce the one-electron reduced probability density of the actual system. We build upon these works and show that on the interior of the domain of existence, the Kohn–Sham system can be efficiently obtained given the time-dependent density. We introduce a V-representability parameter which diverges at the boundary of the existence domain and serves to quantify the numerical difficulty of constructing the Kohn-Sham potential. For bounded values of V-representability, we present a polynomial time quantum algorithm to generate the time-dependent Kohn–Sham potential with controllable error bounds. (paper)

  7. Stochastic theory of nonequilibrium steady states. Part II: Applications in chemical biophysics

    International Nuclear Information System (INIS)

    Ge Hao; Qian Min; Qian Hong

    2012-01-01

    The mathematical theory of nonequilibrium steady state (NESS) has a natural application in open biochemical systems which have sustained source(s) and sink(s) in terms of a difference in their chemical potentials. After a brief introduction in Section , in Part II of this review, we present the widely studied biochemical enzyme kinetics, the workhorse of biochemical dynamic modeling, in terms of the theory of NESS (Section ). We then show that several phenomena in enzyme kinetics, including a newly discovered activation–inhibition switching (Section ) and the well-known non-Michaelis–Menten-cooperativity (Section ) and kinetic proofreading (Section ), are all consequences of the NESS of driven biochemical systems with associated cycle fluxes. Section is focused on nonlinear and nonequilibrium systems of biochemical reactions. We use the phosphorylation–dephosphorylation cycle (PdPC), one of the most important biochemical signaling networks, as an example (Section ). It starts with a brief introduction of the Delbrück–Gillespie process approach to mesoscopic biochemical kinetics (Sections ). We shall discuss the zeroth-order ultrasensitivity of PdPC in terms of a new concept — the temporal cooperativity (Sections ), as well as PdPC with feedback which leads to biochemical nonlinear bistability (Section ). Also, both are nonequilibrium phenomena. PdPC with a nonlinear feedback is kinetically isomorphic to a self-regulating gene expression network, hence the theory of NESS discussed here could have wide applications to many other biochemical systems.

  8. Non-renormalisation conditions in type II string theory and maximal supergravity

    International Nuclear Information System (INIS)

    Green, Michael B.; Russo, Jorge G.; Vanhove, Pierre

    2007-01-01

    This paper considers general features of the derivative expansion of Feynman diagram contributions to the four-graviton scattering amplitude in eleven-dimensional supergravity compactified on a two-torus. These are translated into statements about interactions of the form D 2k R 4 in type II superstring theories, assuming the standard M-theory/string theory duality relationships, which provide powerful constraints on the effective interactions. In the ten-dimensional IIA limit we find that there can be no perturbative contributions beyond k string loops (for k>0). Furthermore, the genus h = k contributions are determined exactly by the one-loop eleven-dimensional supergravity amplitude for all values of k. A plausible interpretation of these observations is that the sum of h-loop Feynman diagrams of maximally extended supergravity is less divergent than might be expected and could be ultraviolet finite in dimensions d<4+6/h - the same bound as for N = 4 Yang-Mills

  9. Non-renormalisation conditions in type II string theory and maximal supergravity

    Science.gov (United States)

    Green, Michael B.; Russo, Jorge G.; Vanhove, Pierre

    2007-02-01

    This paper considers general features of the derivative expansion of Feynman diagram contributions to the four-graviton scattering amplitude in eleven-dimensional supergravity compactified on a two-torus. These are translated into statements about interactions of the form D2kR4 in type II superstring theories, assuming the standard M-theory/string theory duality relationships, which provide powerful constraints on the effective interactions. In the ten-dimensional IIA limit we find that there can be no perturbative contributions beyond k string loops (for k>0). Furthermore, the genus h = k contributions are determined exactly by the one-loop eleven-dimensional supergravity amplitude for all values of k. A plausible interpretation of these observations is that the sum of h-loop Feynman diagrams of maximally extended supergravity is less divergent than might be expected and could be ultraviolet finite in dimensions d<4+6/h - the same bound as for N = 4 Yang-Mills.

  10. Pd(II)-Catalyzed C–H Functionalizations Directed by Distal Weakly Coordinating Functional Groups

    Science.gov (United States)

    Li, Gang; Wan, Li; Zhang, Guofu; Leow, Dasheng; Spangler, Jillian

    2015-01-01

    Ortho-C(sp2)–H olefination and acetoxylation of broadly useful synthetic building blocks phenylacetyl Weinreb amides, esters, and ketones are developed without installing an additional directing group. The interplay between the distal weak coordination and the ligand-acceleration is crucial for these reactions to proceed under mild conditions. The tolerance of longer distance between the target C–H bonds and the directing functional groups also allows for the functionalizations of more distal C–H bonds in hydrocinnamoyl ketones, Weinreb amides and biphenyl Weinreb amides. Mechanistically, the coordination of these carbonyl groups and the bisdentate amino acid ligand with Pd(II) centers provides further evidence for our early hypothesis that the carbonyl groups of the potassium carboxylate is responsible for the directed C–H activation of carboxylic acids. PMID:25768039

  11. Relationship between theory of mind and functional independence is mediated by executive function.

    Science.gov (United States)

    Ahmed, Fayeza S; Miller, L Stephen

    2013-06-01

    Theory of mind (ToM) is the ability to comprehend another person's perspective. Although there is much literature of ToM in children, there is a limited and somewhat inconclusive amount of studies examining ToM in a geriatric population. This study examined ToM's relationship to functional independence. Two tests of ToM, tests of executive function, and a measure of functional ability were administered to cognitively intact older adults. Results showed that 1 test of ToM (Strange Stories test) significantly accounted for variance in functional ability, whereas the other did not (Faux Pas test). In addition, Strange Stories test performance was partially driven by a verbal abstraction-based executive function: proverb interpretation. A multiple mediation model was employed to examine whether executive functions explained the relationship between the Strange Stories test and functional ability. Results showed that both the combined and individual indirect effects of the executive function measures mediated the relationship. We argue that, although components of ToM are associated with functional independence, ToM does not appear to account for additional variance in functional independence beyond executive function measures. PsycINFO Database Record (c) 2013 APA, all rights reserved.

  12. Cephalometric effects of the use of 10-hour Force Theory for Class II treatment

    Directory of Open Access Journals (Sweden)

    Marise de Castro Cabrera

    2012-12-01

    Full Text Available OBJECTIVE: This study aimed to evaluate the cephalometric effects promoted by the orthodontic treatment of Class II malocclusion patients with the use of the 10-Hour Force Theory, that consists in the use of fixed appliances with 8 hours a day using a cervical headgear appliance and 16 hours a day using Class II elastics, 8 hours on the first mandibular molar and 8 hours in the second mandibular molar. METHODS: Sample comprised 31 patients with mean initial age of 14.90 years, final mean age of 17.25 years and mean treatment time of 2.35 years. The lateral cephalograms in pre-treatment and post-treatment stages were evaluated. Evaluation of cephalometric changes between initial and final treatment phases was performed by paired t test. RESULTS: The cases treated with the 10-Hour Force Theory presented a slight restriction of anterior displacement of the maxilla, increase in the effective length of the mandible, significant improvement of the maxillomandibular relationship, significant increase in anterior lower face height, distal tipping of the maxillary premolar crowns, extrusion and distal tipping of the roots of maxillary molars, significant proclination and protrusion of mandibular incisors, significant extrusion and mesialization of mandibular molars, besides a significant correction of the molar relationship, overjet and overbite. CONCLUSION: The use of the 10-Hour Force Theory in treatment of Class II malocclusion provided satisfactory results.OBJETIVO: esse estudo objetivou avaliar os efeitos cefalométricos promovidos pelo tratamento ortodôntico de pacientes com má oclusão de Classe II com o uso da Teoria de Força das 10 Horas, que consiste no uso de aparelho ortodôntico fixo, 8 horas diárias de uso de aparelho extrabucal cervical e 16 horas de uso de elásticos de Classe II, sendo 8 horas com apoio no primeiro molar inferior e 8 horas com apoio no segundo molar inferior. MÉTODOS: a amostra consistiu de 31 pacientes, com idade m

  13. Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals.

    Science.gov (United States)

    Śmiga, Szymon; Fabiano, Eduardo; Laricchia, Savio; Constantin, Lucian A; Della Sala, Fabio

    2015-04-21

    We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded molecular systems. Meta-GGA functionals depend on the Kohn-Sham kinetic energy density (KED), which is not known as an explicit functional of the density. Therefore, they cannot be directly applied in subsystem DFT calculations. We propose a Laplacian-level approximation to the KED which overcomes this limitation and provides a simple and accurate way to apply meta-GGA exchange-correlation functionals in subsystem DFT calculations. The so obtained density and energy errors, with respect to the corresponding supermolecular calculations, are comparable with conventional approaches, depending almost exclusively on the approximations in the non-additive kinetic embedding term. An embedding energy error decomposition explains the accuracy of our method.

  14. Development of Affective Theory of Mind Across Adolescence: Disentangling the Role of Executive Functions

    NARCIS (Netherlands)

    Vetter, N.C.; Altgassen, A.M.; Phillips, L.H.; Mahy, C.E.V.; Kliegel, M.

    2013-01-01

    Theory of mind, the ability to understand mental states, involves inferences about others' cognitive (cognitive theory of mind) and emotional (affective theory of mind) mental states. The current study explored the role of executive functions in developing affective theory of mind across

  15. Orbital functionals in density-matrix- and current-density-functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Helbig, N

    2006-05-15

    Density-Functional Theory (DFT), although widely used and very successful in the calculation of several observables, fails to correctly describe strongly correlated materials. In the first part of this work we, therefore, introduce reduced-densitymatrix- functional theory (RDMFT) which is one possible way to treat electron correlation beyond DFT. Within this theory the one-body reduced density matrix (1- RDM) is used as the basic variable. Our main interest is the calculation of the fundamental gap which proves very problematic within DFT. In order to calculate the fundamental gap we generalize RDMFT to fractional particle numbers M by describing the system as an ensemble of an N and an N+1 particle system (with N{<=}M{<=}N+1). For each fixed particle number, M, the total energy is minimized with respect to the natural orbitals and their occupation numbers. This leads to the total energy as a function of M. The derivative of this function with respect to the particle number has a discontinuity at integer particle number which is identical to the gap. In addition, we investigate the necessary and sufficient conditions for the 1- RDM of a system with fractional particle number to be N-representable. Numerical results are presented for alkali atoms, small molecules, and periodic systems. Another problem within DFT is the description of non-relativistic many-electron systems in the presence of magnetic fields. It requires the paramagnetic current density and the spin magnetization to be used as basic variables besides the electron density. However, electron-gas-based functionals of current-spin-density-functional Theory (CSDFT) exhibit derivative discontinuities as a function of the magnetic field whenever a new Landau level is occupied, which makes them difficult to use in practice. Since the appearance of Landau levels is, intrinsically, an orbital effect it is appealing to use orbital-dependent functionals. We have developed a CSDFT version of the optimized

  16. Diverse carrier mobility of monolayer BNCx: A combined density functional theory and Boltzmann transport theory study.

    Science.gov (United States)

    Wu, Tao; Deng, Kaiming; Deng, Wei-Qiao; Lu, Ruifeng

    2017-09-19

    BNCX monolayer as a kind of two-dimensional material has numerous chemical atomic ratios and arrangements with different electronic structures. Via calculations on the basis of density functional theory and Boltzmann transport theory under deformation potential approximation, the band structures and carrier mobilities of BNCX (x=1,2,3,4) nanosheets are systematically investigated. The calculated results show that BNC2-1 is a material with very small band gap (0.02 eV) among all the structures while other BNCX monolayers are semiconductors with band gap ranging from 0.51 to 1.32 eV. The carrier mobility of BNCX varies considerably from tens to millions of cm2 V-1 s-1. For BNC2-1, the hole mobility and electron mobility along both x and y directions can reach 105 orders of magnitude, which is similar to the carrier mobility of graphene. Besides, all studied BNCX monolayers obviously have anisotropic hole mobility and electron mobility. In particular, for semiconductor BNC4, its hole mobility along y direction and electron mobility along x direction unexpectedly reach 106 orders of magnitude, even higher than that of graphene. Our findings suggest that BNCX layered materials with proper ratio and arrangement of carbon atoms will possess desirable charge transport properties, exhibiting potential applications in nanoelectronic devices. © 2017 IOP Publishing Ltd.

  17. The function of self-esteem in terror management theory and sociometer theory: comment on Pyszczynski et al. (2004).

    Science.gov (United States)

    Leary, Mark R

    2004-05-01

    By applying different standards of evidence to sociometer theory than to terror management theory (TMT), T. Pyszczynski, J. Greenberg, S. Solomon, J. Arndt, and J. Schimel's (2004) review offers an imbalanced appraisal of the theories' merits. Many of Pyszczynski et al.'s (2004) criticisms of sociometer theory apply equally to TMT. and others are based on misconstruals of the theory or misunderstandings regarding how people respond when rejected. Furthermore, much of their review is only indirectly relevant to TMT's position on the function of self-esteem, and the review fails to acknowledge logical and empirical challenges to TMT. A more balanced review suggests that each theory trumps the other in certain respects, both have difficulty explaining all of the evidence regarding self-esteem, and the propositions of each theory can be roughly translated into the concepts of the other. For these reasons, declaring a theoretical winner at this time is premature. ((c) 2004 APA, all rights reserved)

  18. Modeling charged defects inside density functional theory band gaps

    International Nuclear Information System (INIS)

    Schultz, Peter A.; Edwards, Arthur H.

    2014-01-01

    Density functional theory (DFT) has emerged as an important tool to probe microscopic behavior in materials. The fundamental band gap defines the energy scale for charge transition energy levels of point defects in ionic and covalent materials. The eigenvalue gap between occupied and unoccupied states in conventional DFT, the Kohn–Sham gap, is often half or less of the experimental band gap, seemingly precluding quantitative studies of charged defects. Applying explicit and rigorous control of charge boundary conditions in supercells, we find that calculations of defect energy levels derived from total energy differences give accurate predictions of charge transition energy levels in Si and GaAs, unhampered by a band gap problem. The GaAs system provides a good theoretical laboratory for investigating band gap effects in defect level calculations: depending on the functional and pseudopotential, the Kohn–Sham gap can be as large as 1.1 eV or as small as 0.1 eV. We find that the effective defect band gap, the computed range in defect levels, is mostly insensitive to the Kohn–Sham gap, demonstrating it is often possible to use conventional DFT for quantitative studies of defect chemistry governing interesting materials behavior in semiconductors and oxides despite a band gap problem

  19. Functional renormalisation group equations for supersymmetric field theories

    Energy Technology Data Exchange (ETDEWEB)

    Synatschke-Czerwonka, Franziska

    2011-01-11

    This work is organised as follows: In chapter 2 the basic facts of quantum field theory are collected and the functional renormalisation group equations are derived. Chapter 3 gives a short introduction to the main concepts of supersymmetry that are used in the subsequent chapters. In chapter 4 the functional RG is employed for a study of supersymmetric quantum mechanics, a supersymmetric model which are studied intensively in the literature. A lot of results have previously been obtained with different methods and we compare these to the ones from the FRG. We investigate the N=1 Wess-Zumino model in two dimensions in chapter 5. This model shows spontaneous supersymmetry breaking and an interesting fixed-point structure. Chapter 6 deals with the three dimensional N=1 Wess-Zumino model. Here we discuss the zero temperature case as well as the behaviour at finite temperature. Moreover, this model shows spontaneous supersymmetry breaking, too. In chapter 7 the two-dimensional N=(2,2) Wess-Zumino model is investigated. For the superpotential a non-renormalisation theorem holds and thus guarantees that the model is finite. This allows for a direct comparison with results from lattice simulations. (orig.)

  20. Self-interaction corrections in density functional theory

    International Nuclear Information System (INIS)

    Tsuneda, Takao; Hirao, Kimihiko

    2014-01-01

    Self-interaction corrections for Kohn-Sham density functional theory are reviewed for their physical meanings, formulations, and applications. The self-interaction corrections get rid of the self-interaction error, which is the sum of the Coulomb and exchange self-interactions that remains because of the use of an approximate exchange functional. The most frequently used self-interaction correction is the Perdew-Zunger correction. However, this correction leads to instabilities in the electronic state calculations of molecules. To avoid these instabilities, several self-interaction corrections have been developed on the basis of the characteristic behaviors of self-interacting electrons, which have no two-electron interactions. These include the von Weizsäcker kinetic energy and long-range (far-from-nucleus) asymptotic correction. Applications of self-interaction corrections have shown that the self-interaction error has a serious effect on the states of core electrons, but it has a smaller than expected effect on valence electrons. This finding is supported by the fact that the distribution of self-interacting electrons indicates that they are near atomic nuclei rather than in chemical bonds

  1. Multidimensional Wave Field Signal Theory: Transfer Function Relationships

    Directory of Open Access Journals (Sweden)

    Natalie Baddour

    2012-01-01

    Full Text Available The transmission of information by propagating or diffusive waves is common to many fields of engineering and physics. Such physical phenomena are governed by a Helmholtz (real wavenumber or pseudo-Helmholtz (complex wavenumber equation. Since these equations are linear, it would be useful to be able to use tools from signal theory in solving related problems. The aim of this paper is to derive multidimensional input/output transfer function relationships in the spatial domain for these equations in order to permit such a signal theoretic approach to problem solving. This paper presents such transfer function relationships for the spatial (not Fourier domain within appropriate coordinate systems. It is shown that the relationships assume particularly simple and computationally useful forms once the appropriate curvilinear version of a multidimensional spatial Fourier transform is used. These results are shown for both real and complex wavenumbers. Fourier inversion of these formulas would have applications for tomographic problems in various modalities. In the case of real wavenumbers, these inversion formulas are presented in closed form, whereby an input can be calculated from a given or measured wavefield.

  2. Quantum Drude friction for time-dependent density functional theory

    Science.gov (United States)

    Neuhauser, Daniel; Lopata, Kenneth

    2008-10-01

    Friction is a desired property in quantum dynamics as it allows for localization, prevents backscattering, and is essential in the description of multistage transfer. Practical approaches for friction generally involve memory functionals or interactions with system baths. Here, we start by requiring that a friction term will always reduce the energy of the system; we show that this is automatically true once the Hamiltonian is augmented by a term of the form ∫a(q ;n0)[∂j(q,t)/∂t]ṡJ(q)dq, which includes the current operator times the derivative of its expectation value with respect to time, times a local coefficient; the local coefficient will be fitted to experiment, to more sophisticated theories of electron-electron interaction and interaction with nuclear vibrations and the nuclear background, or alternately, will be artificially constructed to prevent backscattering of energy. We relate this term to previous results and to optimal control studies, and generalize it to further operators, i.e., any operator of the form ∫a(q ;n0)[∂c(q,t)/∂t]ṡC(q)dq (or a discrete sum) will yield friction. Simulations of a small jellium cluster, both in the linear and highly nonlinear excitation regime, demonstrate that the friction always reduces energy. The energy damping is essentially double exponential; the long-time decay is almost an order of magnitude slower than the rapid short-time decay. The friction term stabilizes the propagation (split-operator propagator here), therefore increasing the time-step needed for convergence, i.e., reducing the overall computational cost. The local friction also allows the simulation of a metal cluster in a uniform jellium as the energy loss in the excitation due to the underlying corrugation is accounted for by the friction. We also relate the friction to models of coupling to damped harmonic oscillators, which can be used for a more sophisticated description of the coupling, and to memory functionals. Our results open the

  3. Theoretical investigation of cyromazine tautomerism using density functional theory and Møller–Plesset perturbation theory methods

    Science.gov (United States)

    A computational chemistry analysis of six unique tautomers of cyromazine, a pesticide used for fly control, was performed with density functional theory (DFT) and canonical second order Møller–Plesset perturbation theory (MP2) methods to gain insight into the contributions of molecular structure to ...

  4. Study on models of O2 binding to heme using density functional theory

    Directory of Open Access Journals (Sweden)

    Hovorun D. M.

    2009-08-01

    Full Text Available Aim. To study a mechanism of molecular oxygen binding to heme three models of geometry structure of the complex are considered: the axis of O2 molecule is situated perpendicularly to the porphin macrocycle, parallel, and angularly. Methods. The Fe(II porphin complexes with dioxygen are calculated by the quantum-chemical method of density functional theory with the UB3LYP/6-311G approximation. Results. The optimized geometry and electron structures as well as the absorption IR spectra of the complexes in the high-spin (septet state are described. Conclusions. It is shown that the main mechanism of spin-orbit coupling during the O2 binding to heme is connected with peculiarity of the O2 molecule electronic structure.

  5. Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculations

    Science.gov (United States)

    Abdelsalam, Hazem; Elhaes, Hanan; Ibrahim, Medhat A.

    2018-03-01

    The energy gap and dipole moment of chemically functionalized graphene quantum dots are investigated by density functional theory. The energy gap can be tuned through edge passivation by different elements or groups. Edge passivation by oxygen considerably decreases the energy gap in hexagonal nanodots. Edge states in triangular quantum dots can also be manipulated by passivation with fluorine. The dipole moment depends on: (a) shape and edge termination of the quantum dot, (b) attached group, and (c) position to which the groups are attached. Depending on the position of attached groups, the total dipole can be increased, decreased, or eliminated.

  6. Polystyrene with pendant mixed functional ruthenium(II)-terpyridine complexes

    NARCIS (Netherlands)

    Heller, M.; Schubert, U.S.

    2002-01-01

    A vinyl substituted 2,2:6,2-terpyridine and a mixed, bifunctional ruthenium(II)-terpyridine complex bearing a vinyl and a hydroxymethyl group are utilized as comonomers for radical copolymerization with styrene. The resulting polymers are characterized by means of UV-vis spectroscopy and gel

  7. (II) metal ions using phosphonate-functionalized polymer

    Indian Academy of Sciences (India)

    The metal binding was examined by the energy dispersive spectroscopy and scanning electron microscopy for the adsorbed Sr(II). Batch adsorption studies were performed by varying three parameters, namely initial pH, adsorbentdose and the contact time. The reaction kinetics was determined by the Langmuir, Freundlich, ...

  8. Calculus of Elementary Functions, Part II. Teacher's Commentary. Revised Edition.

    Science.gov (United States)

    Herriot, Sarah T.; And Others

    This course is intended for students who have a thorough knowledge of college preparatory mathematics, including algebra, axiomatic geometry, trigonometry, and analytic geometry. This teacher's guide is for Part II of the course. It is designed to follow Part I of the text. The guide contains background information, suggested instructional…

  9. Towards a Density Functional Theory Exchange-Correlation Functional able to describe localization/delocalization

    Science.gov (United States)

    Mattsson, Ann E.; Wills, John M.

    2013-03-01

    The inability to computationally describe the physics governing the properties of actinides and their alloys is the poster child of failure of existing Density Functional Theory exchange-correlation functionals. The intricate competition between localization and delocalization of the electrons, present in these materials, exposes the limitations of functionals only designed to properly describe one or the other situation. We will discuss the manifestation of this competition in real materials and propositions on how to construct a functional able to accurately describe properties of these materials. I addition we will discuss both the importance of using the Dirac equation to describe the relativistic effects in these materials, and the connection to the physics of transition metal oxides. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  10. The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Jin, Yifan; Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu [Quantum Theory Project and Departments of Chemistry and Physics, University of Florida, Gainesville, Florida 32611 (United States)

    2016-07-21

    This manuscript presents the second, consistent density functional in the QTP (Quantum Theory Project) family, that is, the CAM-QTP(01). It is a new range-separated exchange-correlation functional in which the non-local exchange contribution is 100% at large separation. It follows the same basic principles of this family that the Kohn-Sham eigenvalues of the occupied orbitals approximately equal the vertical ionization energies, which is not fulfilled by most of the traditional density functional methods. This new CAM-QTP(01) functional significantly improves the accuracy of the vertical excitation energies especially for the Rydberg states in the test set. It also reproduces many other properties such as geometries, reaction barrier heights, and atomization energies.

  11. Ionization Potentials of Chemical Warfare Agents and Related Compounds Determined with Density Functional Theory

    National Research Council Canada - National Science Library

    Wright, J

    2000-01-01

    ...) agents at contaminated sites. Reported herein are theoretical ionization potentials for CW agents and their related compounds calculated using density functional theory at the B3LYP/6-311+G(2d,p) level of theory...

  12. Local and linear chemical reactivity response functions at finite temperature in density functional theory

    International Nuclear Information System (INIS)

    Franco-Pérez, Marco; Ayers, Paul W.; Gázquez, José L.; Vela, Alberto

    2015-01-01

    We explore the local and nonlocal response functions of the grand canonical potential density functional at nonzero temperature. In analogy to the zero-temperature treatment, local (e.g., the average electron density and the local softness) and nonlocal (e.g., the softness kernel) intrinsic response functions are defined as partial derivatives of the grand canonical potential with respect to its thermodynamic variables (i.e., the chemical potential of the electron reservoir and the external potential generated by the atomic nuclei). To define the local and nonlocal response functions of the electron density (e.g., the Fukui function, the linear density response function, and the dual descriptor), we differentiate with respect to the average electron number and the external potential. The well-known mathematical relationships between the intrinsic response functions and the electron-density responses are generalized to nonzero temperature, and we prove that in the zero-temperature limit, our results recover well-known identities from the density functional theory of chemical reactivity. Specific working equations and numerical results are provided for the 3-state ensemble model

  13. Adaptive Core Simulation Employing Discrete Inverse Theory - Part II: Numerical Experiments

    International Nuclear Information System (INIS)

    Abdel-Khalik, Hany S.; Turinsky, Paul J.

    2005-01-01

    Use of adaptive simulation is intended to improve the fidelity and robustness of important core attribute predictions such as core power distribution, thermal margins, and core reactivity. Adaptive simulation utilizes a selected set of past and current reactor measurements of reactor observables, i.e., in-core instrumentation readings, to adapt the simulation in a meaningful way. The companion paper, ''Adaptive Core Simulation Employing Discrete Inverse Theory - Part I: Theory,'' describes in detail the theoretical background of the proposed adaptive techniques. This paper, Part II, demonstrates several computational experiments conducted to assess the fidelity and robustness of the proposed techniques. The intent is to check the ability of the adapted core simulator model to predict future core observables that are not included in the adaption or core observables that are recorded at core conditions that differ from those at which adaption is completed. Also, this paper demonstrates successful utilization of an efficient sensitivity analysis approach to calculate the sensitivity information required to perform the adaption for millions of input core parameters. Finally, this paper illustrates a useful application for adaptive simulation - reducing the inconsistencies between two different core simulator code systems, where the multitudes of input data to one code are adjusted to enhance the agreement between both codes for important core attributes, i.e., core reactivity and power distribution. Also demonstrated is the robustness of such an application

  14. Ab initio theory of superconductivity in a magnetic field. II. Numerical solution

    Science.gov (United States)

    Linscheid, A.; Sanna, A.; Gross, E. K. U.

    2015-07-01

    We numerically investigate the spin density functional theory for superconductors (SpinSCDFT) and the approximated exchange-correlation functional, derived and presented in the preceding Paper I [A. Linscheid et al., Phys. Rev. B 92, 024505 (2015), 10.1103/PhysRevB.92.024505]. As a test system, we employ a free-electron gas featuring an exchange splitting, a phononic pairing field, and a Coulomb repulsion. SpinSCDFT results are compared with Sarma, the Bardeen-Cooper-Schrieffer theory, and with an Eliashberg type of approach. We find that the spectrum of the superconducting Kohn-Sham SpinSCDFT system is not in agreement with the true quasiparticle structure. Therefore, starting from the Dyson equation, we derive a scheme that allows to compute the many-body excitations of the superconductor and represents the extension to superconductivity of the G0W0 method in band-structure theory. This superconducting G0W0 method vastly improves the predicted spectra.

  15. THE LOCAL [C ii] 158 μ m EMISSION LINE LUMINOSITY FUNCTION

    Energy Technology Data Exchange (ETDEWEB)

    Hemmati, Shoubaneh; Yan, Lin; Capak, Peter; Faisst, Andreas; Masters, Daniel [Infrared Processing and Analysis Center, Department of Astronomy, California Institute of Technology, 1200 E. California Blvd., Pasadena CA 91125 (United States); Diaz-Santos, Tanio [Nucleo de Astronomia de la Facultad de Ingenieria, Universidad Diego Portales, Av. Ejercito Libertador 441, Santiago (Chile); Armus, Lee, E-mail: shemmati@ipac.caltech.edu [Spitzer Science Center, Department of Astronomy, California Institute of Technology, 1200 E. California Blvd., Pasadena, CA 91125 (United States)

    2017-01-01

    We present, for the first time, the local [C ii] 158 μ m emission line luminosity function measured using a sample of more than 500 galaxies from the Revised Bright Galaxy Sample. [C ii] luminosities are measured from the Herschel PACS observations of the Luminous Infrared Galaxies (LIRGs) in the Great Observatories All-sky LIRG Survey and estimated for the rest of the sample based on the far-infrared (far-IR) luminosity and color. The sample covers 91.3% of the sky and is complete at S{sub 60μm} > 5.24 Jy. We calculate the completeness as a function of [C ii] line luminosity and distance, based on the far-IR color and flux densities. The [C ii] luminosity function is constrained in the range ∼10{sup 7–9} L{sub ⊙} from both the 1/ V{sub max} and a maximum likelihood methods. The shape of our derived [C ii] emission line luminosity function agrees well with the IR luminosity function. For the CO(1-0) and [C ii] luminosity functions to agree, we propose a varying ratio of [C ii]/CO(1-0) as a function of CO luminosity, with larger ratios for fainter CO luminosities. Limited [C ii] high-redshift observations as well as estimates based on the IR and UV luminosity functions are suggestive of an evolution in the [C ii] luminosity function similar to the evolution trend of the cosmic star formation rate density. Deep surveys using the Atacama Large Millimeter Array with full capability will be able to confirm this prediction.

  16. Spin Propensities of Octahedral Complexes From Density Functional Theory

    DEFF Research Database (Denmark)

    Mortensen, Sara R.; Kepp, Kasper Planeta

    2015-01-01

    assessment of spin state propensities versus ligand and metal type and reveal, e.g., that CN- is consistently weaker than CO for M(II) but stronger than CO for M(III) and SCN- and NCS- change order in M(II) versus M(III) complexes. Contrary to expectation based on the spectrochemical series, Cl- and Br...

  17. Global and local curvature in density functional theory.

    Science.gov (United States)

    Zhao, Qing; Ioannidis, Efthymios I; Kulik, Heather J

    2016-08-07

    Piecewise linearity of the energy with respect to fractional electron removal or addition is a requirement of an electronic structure method that necessitates the presence of a derivative discontinuity at integer electron occupation. Semi-local exchange-correlation (xc) approximations within density functional theory (DFT) fail to reproduce this behavior, giving rise to deviations from linearity with a convex global curvature that is evidence of many-electron, self-interaction error and electron delocalization. Popular functional tuning strategies focus on reproducing piecewise linearity, especially to improve predictions of optical properties. In a divergent approach, Hubbard U-augmented DFT (i.e., DFT+U) treats self-interaction errors by reducing the local curvature of the energy with respect to electron removal or addition from one localized subshell to the surrounding system. Although it has been suggested that DFT+U should simultaneously alleviate global and local curvature in the atomic limit, no detailed study on real systems has been carried out to probe the validity of this statement. In this work, we show when DFT+U should minimize deviations from linearity and demonstrate that a "+U" correction will never worsen the deviation from linearity of the underlying xc approximation. However, we explain varying degrees of efficiency of the approach over 27 octahedral transition metal complexes with respect to transition metal (Sc-Cu) and ligand strength (CO, NH3, and H2O) and investigate select pathological cases where the delocalization error is invisible to DFT+U within an atomic projection framework. Finally, we demonstrate that the global and local curvatures represent different quantities that show opposing behavior with increasing ligand field strength, and we identify where these two may still coincide.

  18. Scavenger receptor AI/II truncation, lung function and COPD: a large population-based study

    DEFF Research Database (Denmark)

    Thomsen, M; Nordestgaard, B G; Tybjærg-Hansen, Anne

    2011-01-01

    The scavenger receptor A-I/II (SRA-I/II) on alveolar macrophages is involved in recognition and clearance of modified lipids and inhaled particulates. A rare variant of the SRA-I/II gene, Arg293X, truncates the distal collagen-like domain, which is essential for ligand recognition. We tested...... whether the Arg293X variant is associated with reduced lung function and risk of chronic obstructive pulmonary disease (COPD) in the general population....

  19. Entanglement entropy in integrable field theories with line defects II. Non-topological defect

    Science.gov (United States)

    Jiang, Yunfeng

    2017-08-01

    This is the second part of two papers where we study the effect of integrable line defects on bipartite entanglement entropy in integrable field theories. In this paper, we consider non-topological line defects in Ising field theory. We derive an infinite series expression for the entanglement entropy and show that both the UV and IR limits of the bulk entanglement entropy are modified by the line defect. In the UV limit, we give an infinite series expression for the coefficient in front of the logarithmic divergence and the exact defect g-function. By tuning the defect to be purely transmissive and reflective, we recover correctly the entanglement entropy of the bulk and with integrable boundary respectively.

  20. Receiving efficiency of monostatic pulsed coherent lidars. I - Theory. II - Applications

    Science.gov (United States)

    Zhao, Yanzeng; Post, Madison J.; Hardesty, Michael

    1990-01-01

    Pulsed coherent radars' receiving efficiency, eta, is presently investigated as a function of range z on the basis of a theory which relates eta(z) to both the transmitted laser intensity and the point-source receiving efficiency; this efficiency is calculated by a backward method employing the back-propagated local oscillator (BPLO) approach. The theory is applied to the ideal case, in order to study system optimization when both the transmitted and the BPLO fields at the antenna are Gaussian. In the second part of this work, eta(z) is calculated for various conditions of the NOAA/ERL Wave Propagation Laboratory CO2 Doppler lidar; the sensitivity of eta(z) to transmitted laser beam quality, telescope focal setting, telescope power, scanner astigmatism, and system misalignment.

  1. Measuring Memory Reactivation With Functional MRI: Implications for Psychological Theory.

    Science.gov (United States)

    Levy, Benjamin J; Wagner, Anthony D

    2013-01-01

    Environmental cues often remind us of earlier experiences by triggering the reactivation of memories of events past. Recent evidence suggests that memory reactivation can be observed using functional MRI and that distributed pattern analyses can even provide evidence of reactivation on individual trials. The ability to measure memory reactivation offers unique and powerful leverage on theoretical issues of long-standing interest in cognitive psychology, providing a means to address questions that have proven difficult to answer with behavioral data alone. In this article, we consider three instances. First, reactivation measures can indicate whether memory-based inferences (i.e., generalization) arise through the encoding of integrated cross-event representations or through the flexible expression of separable event memories. Second, online measures of memory reactivation may inform theories of forgetting by providing information about when competing memories are reactivated during competitive retrieval situations. Finally, neural reactivation may provide a window onto the role of replay in memory consolidation. The ability to track memory reactivation, including at the individual trial level, provides unique leverage that is not afforded by behavioral measures and thus promises to shed light on such varied topics as generalization, integration, forgetting, and consolidation. © The Author(s) 2013.

  2. The velocity correlation function in cosmic-ray diffusion theory

    International Nuclear Information System (INIS)

    Forman, M.A.

    1977-01-01

    The concept of velocity correlation functions is introduced and applied to the calculation of cosmic ray spatial diffusion coefficients. It is assumed that the pitch angle scattering coefficient is already known from some other theory, and is reasonably well-behaved. Previous results for the coefficient for diffusion parallel to the mean field are recovered when the velocity-changing mechanism is artificially restricted to pitch angle scattering. The velocity correlation method is then applied to the more general case where there are fluctuations in the local mean field. It is found that the parallel diffusion coefficient is reduced in proportion to the amplitude of the field fluctuations, and that the ratio of the perpendicular to parallel diffusion coefficients cannot be greater than 2 >/B 0 2 . It is shown in the appendix that the Liouville form of the scattering equation implies that the Fokker-Planck coefficients (Δμ 2 )/Δt=2Dsub(μμ) and (Δμ)/Δt=deltaDsub(μμ)/deltaμ, and that all higher-order coefficients are identically zero. (Auth.)

  3. Density Functional Theory for Phase-Ordering Transitions

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Jianzhong [Univ. of California, Riverside, CA (United States)

    2016-03-30

    Colloids display astonishing structural and dynamic properties that can be dramatically altered by modest changes in the solution condition or an external field. This complex behavior stems from a subtle balance of colloidal forces and intriguing mesoscopic and macroscopic phase transitions that are sensitive to the processing conditions and the dispersing environment. Whereas the knowledge on the microscopic structure and phase behavior of colloidal systems at equilibrium is now well-advanced, quantitative predictions of the dynamic properties and the kinetics of phase-ordering transitions in colloids are not always realized. Many important mesoscopic and off-equilibrium colloidal states remain poorly understood. The proposed research aims to develop a new, unifying approach to describe colloidal dynamics and the kinetics of phase-ordering transitions based on accomplishments from previous work for the equilibrium properties of both uniform and inhomogeneous systems and on novel concepts from the state-of-the-art dynamic density functional theory. In addition to theoretical developments, computational research is designed to address a number of fundamental questions on phase-ordering transitions in colloids, in particular those pertinent to a competition of the dynamic pathways leading to various mesoscopic structures, off-equilibrium states, and crystalline phases. By providing a generic theoretical framework to describe equilibrium, metastable as well as non-ergodic phase transitions concurrent with the colloidal self-assembly processes, accomplishments from this work will have major impacts on both fundamental research and technological applications.

  4. Graphs on Surfaces and the Partition Function of String Theory

    OpenAIRE

    Garcia-Islas, J. Manuel

    2007-01-01

    Graphs on surfaces is an active topic of pure mathematics belonging to graph theory. It has also been applied to physics and relates discrete and continuous mathematics. In this paper we present a formal mathematical description of the relation between graph theory and the mathematical physics of discrete string theory. In this description we present problems of the combinatorial world of real importance for graph theorists. The mathematical details of the paper are as follows: There is a com...

  5. Functional evidence for alternative ANG II-forming pathways in hamster cardiovascular system

    NARCIS (Netherlands)

    Nishimura, H; Buikema, H; Baltatu, O; Ganten, D; Urata, H

    1998-01-01

    Like human chymase, hamster chymase is an ANG II-forming enzyme, but pathophysiological roles of chymase are still unknown. We determined the functional conversion of ANG I and [Pro(11), D-Ala(12)]ANG I, a chymase-selective substrate, to ANG II in the hamster cardiovascular system. ANG I and

  6. Methods of geometric function theory in classical and modern problems for polynomials

    International Nuclear Information System (INIS)

    Dubinin, Vladimir N

    2012-01-01

    This paper gives a survey of classical and modern theorems on polynomials, proved using methods of geometric function theory. Most of the paper is devoted to results of the author and his students, established by applying majorization principles for holomorphic functions, the theory of univalent functions, the theory of capacities, and symmetrization. Auxiliary results and the proofs of some of the theorems are presented. Bibliography: 124 titles.

  7. Functional aesthetics of literary theory and the conflict of ...

    African Journals Online (AJOL)

    Because of this, it is generally assumed that the more you grow in your capacity to understand theory, the more you will be able to think broadly and deeply about human experience and the world of ideas, to appreciate this density and shades of meaning available in literary works. But there are so many theories which ...

  8. Transport through correlated systems with density functional theory.

    Science.gov (United States)

    Kurth, S; Stefanucci, G

    2017-10-18

    We present recent advances in density functional theory (DFT) for applications in the field of quantum transport, with particular emphasis on transport through strongly correlated systems. We review the foundations of the popular Landauer-Büttiker(LB)  +  DFT approach. This formalism, when using approximations to the exchange-correlation (xc) potential with steps at integer occupation, correctly captures the Kondo plateau in the zero bias conductance at zero temperature but completely fails to capture the transition to the Coulomb blockade (CB) regime as the temperature increases. To overcome the limitations of LB  +  DFT, the quantum transport problem is treated from a time-dependent (TD) perspective using TDDFT, an exact framework to deal with nonequilibrium situations. The steady-state limit of TDDFT shows that in addition to an xc potential in the junction, there also exists an xc correction to the applied bias. Open shell molecules in the CB regime provide the most striking examples of the importance of the xc bias correction. Using the Anderson model as guidance we estimate these corrections in the limit of zero bias. For the general case we put forward a steady-state DFT which is based on one-to-one correspondence between the pair of basic variables, steady density on and steady current across the junction and the pair local potential on and bias across the junction. Like TDDFT, this framework also leads to both an xc potential in the junction and an xc correction to the bias. Unlike TDDFT, these potentials are independent of history. We highlight the universal features of both xc potential and xc bias corrections for junctions in the CB regime and provide an accurate parametrization for the Anderson model at arbitrary temperatures and interaction strengths, thus providing a unified DFT description for both Kondo and CB regimes and the transition between them.

  9. Antioxidant Properties of Kynurenines: Density Functional Theory Calculations

    Science.gov (United States)

    2016-01-01

    Kynurenines, the main products of tryptophan catabolism, possess both prooxidant and anioxidant effects. Having multiple neuroactive properties, kynurenines are implicated in the development of neurological and cognitive disorders, such as Alzheimer's, Parkinson's, and Huntington's diseases. Autoxidation of 3-hydroxykynurenine (3HOK) and its derivatives, 3-hydroxyanthranilic acid (3HAA) and xanthommatin (XAN), leads to the hyperproduction of reactive oxygen species (ROS) which damage cell structures. At the same time, 3HOK and 3HAA have been shown to be powerful ROS scavengers. Their ability to quench free radicals is believed to result from the presence of the aromatic hydroxyl group which is able to easily abstract an electron and H-atom. In this study, the redox properties for kynurenines and several natural and synthetic antioxidants have been calculated at different levels of density functional theory in the gas phase and water solution. Hydroxyl bond dissociation enthalpy (BDE) and ionization potential (IP) for 3HOK and 3HAA appear to be lower than for xanthurenic acid (XAA), several phenolic antioxidants, and ascorbic acid. BDE and IP for the compounds with aromatic hydroxyl group are lower than for their precursors without hydroxyl group. The reaction rate for H donation to *O-atom of phenoxyl radical (Ph-O*) and methyl peroxy radical (Met-OO*) decreases in the following rankings: 3HOK ~ 3HAA > XAAOXO > XAAENOL. The enthalpy absolute value for Met-OO* addition to the aromatic ring of the antioxidant radical increases in the following rankings: 3HAA* < 3HOK* < XAAOXO* < XAAENOL*. Thus, the high free radical scavenging activity of 3HAA and 3HOK can be explained by the easiness of H-atom abstraction and transfer to O-atom of the free radical, rather than by Met-OO* addition to the kynurenine radical. PMID:27861556

  10. Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals.

    Science.gov (United States)

    Furness, James W; Verbeke, Joachim; Tellgren, Erik I; Stopkowicz, Stella; Ekström, Ulf; Helgaker, Trygve; Teale, Andrew M

    2015-09-08

    We present the self-consistent implementation of current-dependent (hybrid) meta-generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is utilized to implement mGGAs in the framework of Kohn-Sham current density functional theory (KS-CDFT). A unique feature of the nonperturbative implementation of these functionals is the ability to seamlessly explore a wide range of magnetic fields up to 1 au (∼235 kT) in strength. CDFT functionals based on the TPSS and B98 forms are investigated, and their performance is assessed by comparison with accurate coupled-cluster singles, doubles, and perturbative triples (CCSD(T)) data. In the weak field regime, magnetic properties such as magnetizabilities and nuclear magnetic resonance shielding constants show modest but systematic improvements over generalized gradient approximations (GGA). However, in the strong field regime, the mGGA-based forms lead to a significantly improved description of the recently proposed perpendicular paramagnetic bonding mechanism, comparing well with CCSD(T) data. In contrast to functionals based on the vorticity, these forms are found to be numerically stable, and their accuracy at high field suggests that the extension of mGGAs to CDFT via the generalized kinetic energy density should provide a useful starting point for further development of CDFT approximations.

  11. Localization and diagonalization. A review of functional integral techniques for low-dimensional gauge theories and topological field theories

    International Nuclear Information System (INIS)

    Blau, M.; Thompson, G.

    1995-01-01

    We review localization techniques for functional integrals which have recently been used to perform calculations in and gain insight into the structure of certain topological field theories and low-dimensional gauge theories. These are the functional integral counterparts of the Mathai-Quillen formalism, the Duistermaat-Heckman theorem, and the Weyl integral formula respectively. In each case, we first introduce the necessary mathematical background (Euler classes of vector bundles, equivariant cohomology, topology of Lie groups), and describe the finite dimensional integration formulae. We then discuss some applications to path integrals and give an overview of the relevant literature. The applications we deal with include supersymmetric quantum mechanics, cohomological field theories, phase space path integrals, and two-dimensional Yang-Mills theory. (author). 83 refs

  12. Decay of autoionizing states in time-dependent density functional and reduced density matrix functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Kapoor, Varun; Brics, Martins; Bauer, Dieter [Institut fuer Physik, Universitaet Rostock, 18051 Rostock (Germany)

    2013-07-01

    Autoionizing states are inaccessible to time-dependent density functional theory (TDDFT) using known, adiabatic Kohn-Sham (KS) potentials. We determine the exact KS potential for a numerically exactly solvable model Helium atom interacting with a laser field that is populating an autoionizing state. The exact single-particle density of the population in the autoionizing state corresponds to that of the energetically lowest quasi-stationary state in the exact KS potential. We describe how this exact potential controls the decay by a barrier whose height and width allows for the density to tunnel out and decay with the same rate as in the ab initio time-dependent Schroedinger calculation. However, devising a useful exchange-correlation potential that is capable of governing such a scenario in general and in more complex systems is hopeless. As an improvement over TDDFT, time-dependent reduced density matrix functional theory has been proposed. We are able to obtain for the above described autoionization process the exact time-dependent natural orbitals (i.e., the eigenfunctions of the exact, time-dependent one-body reduced density matrix) and study the potentials that appear in the equations of motion for the natural orbitals and the structure of the two-body density matrix expanded in them.

  13. Approximate Stream Function wavemaker theory for highly non-linear waves in wave flumes

    DEFF Research Database (Denmark)

    Zhang, H.W.; Schäffer, Hemming Andreas

    2007-01-01

    An approximate Stream Function wavemaker theory for highly non-linear regular waves in flumes is presented. This theory is based on an ad hoe unified wave-generation method that combines linear fully dispersive wavemaker theory and wave generation for non-linear shallow water waves. This is done...... by applying a dispersion correction to the paddle position obtained for non-linear long waves. The method is validated by a number of wave flume experiments while comparing with results of linear wavemaker theory, second-order wavemaker theory and Cnoidal wavemaker theory within its range of application....

  14. Chemical functionalization of graphene by carbene cycloaddition: A density functional theory study

    International Nuclear Information System (INIS)

    Zan, Wenyan

    2014-01-01

    Graphical abstract: - Highlights: • The reaction process of graphene functionalization with CCl 2 group in atomic scales was studied. • The potential candidate carbenes CR 2 (R = H, F, CN, NO 2 0 , NO 2 90 , CH 3 , OCH 3 , CCH, C 6 H 5 ) were separately combined with graphene. • The functionalization of graphene nanoribbon with dichlorocarbene group was investigated. • The electronic properties of graphene functionalized by carbene groups were discussed. - Abstract: In this work, we have systematically studied the structural, energetic and electronic properties of graphene functionalized with carbene groups by using density functional theory. Introducing a low concentration of CCl 2 group in graphene was studied in detail by DFT, and closed cyclopropane-like three-membered ring structure was formed, meanwhile, the potential candidate carbene groups CR 2 (R = H, F, CH 3 , CN, NO 2 , OCH 3 , CCH, C 6 H 5 ) were added to graphene sheet, and CR 2 (R = H, NO 2 , CH 3 ) groups were expected to be good reactive species to covalently modify graphene. The graphene functionalization with carbene groups above can open graphene's band gap. More CCl 2 molecules were added to graphene, and different concentrations of CCl 2 group can tune graphene's band gap. In addition, the addition of CCl 2 group to graphene edges was investigated, and the stronger binding energy was found. Multiple CCl 2 molecules preferred to be bound with the same edge of graphene nanoribbon. This work provides an insight into the detailed molecular mechanism of graphene functionalization with carbene groups

  15. Prognostic interaction patterns in diabetes mellitus II: A random-matrix-theory relation

    Science.gov (United States)

    Rai, Aparna; Pawar, Amit Kumar; Jalan, Sarika

    2015-08-01

    We analyze protein-protein interactions in diabetes mellitus II and its normal counterpart under the combined framework of random matrix theory and network biology. This disease is the fifth-leading cause of death in high-income countries and an epidemic in developing countries, affecting around 8 % of the total adult population in the world. Treatment at the advanced stage is difficult and challenging, making early detection a high priority in the cure of the disease. Our investigation reveals specific structural patterns important for the occurrence of the disease. In addition to the structural parameters, the spectral properties reveal the top contributing nodes from localized eigenvectors, which turn out to be significant for the occurrence of the disease. Our analysis is time-efficient and cost-effective, bringing a new horizon in the field of medicine by highlighting major pathways involved in the disease. The analysis provides a direction for the development of novel drugs and therapies in curing the disease by targeting specific interaction patterns instead of a single protein.

  16. On the abundance of extreme voids II: a survey of void mass functions

    International Nuclear Information System (INIS)

    Chongchitnan, Siri; Hunt, Matthew

    2017-01-01

    The abundance of cosmic voids can be described by an analogue of halo mass functions for galaxy clusters. In this work, we explore a number of void mass functions: from those based on excursion-set theory to new mass functions obtained by modifying halo mass functions. We show how different void mass functions vary in their predictions for the largest void expected in an observational volume, and compare those predictions to observational data. Our extreme-value formalism is shown to be a new practical tool for testing void theories against simulation and observation.

  17. Federalism. Theory and Neo-Functionalism: Elements for an analytical framework

    DEFF Research Database (Denmark)

    Dosenrode, Søren

    2010-01-01

    -McKayian way, is able to explain the cases of ‘big bang’ integration (USA, Australia, Canada), but not an ‘organic’ integration process. Neo-functionalism, on the other hand, is not able to explain this relatively fast form of integration, but it is – in its new version - able to analyze and explain......The purpose of this article is to propose a draft for an analytical frame for analyzing regional integration consisting of federalism theory and neo-functionalism. It starts out discussing the concept of regional integration setting up a stagiest model for categorizing it.Then follows an analysis...... of federalism theory and neo-functionalism. One argument of this article is to understand federalism theory as a regional integration theory. Another is to look at federalism theory as complementary to neo-functionalism when trying to explain regional integration. Federalism theory, in an extended Riker...

  18. Zinc surface complexes on birnessite: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Kwon, Kideok D.; Refson, Keith; Sposito, Garrison

    2009-01-05

    Biogeochemical cycling of zinc is strongly influenced by sorption on birnessite minerals (layer-type MnO2), which are found in diverse terrestrial and aquatic environments. Zinc has been observed to form both tetrahedral (Zn{sup IV}) and octahedral (Zn{sup VI}) triple-corner-sharing surface complexes (TCS) at Mn(IV) vacancy sites in hexagonal birnessite. The octahedral complex is expected to be similar to that of Zn in the Mn oxide mineral, chalcophanite (ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O), but the reason for the occurrence of the four-coordinate Zn surface species remains unclear. We address this issue computationally using spin-polarized Density Functional Theory (DFT) to examine the Zn{sub IV}-TCS and Zn{sup VI}-TCS species. Structural parameters obtained by DFT geometry optimization were in excellent agreement with available experimental data on Zn-birnessites. Total energy, magnetic moments, and electron-overlap populations obtained by DFT for isolated Zn{sup IV}-TCS revealed that this species is stable in birnessite without a need for Mn(III) substitution in the octahedral sheet and that it is more effective in reducing undersaturation of surface O at a Mn vacancy than is Zn{sub VI}-TCS. Comparison between geometry-optimized ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O (chalcophanite) and the hypothetical monohydrate mineral, ZnMn{sub 3}O{sub 7} {center_dot} H{sub 2}O, which contains only tetrahedral Zn, showed that the hydration state of Zn significantly affects birnessite structural stability. Finally, our study also revealed that, relative to their positions in an ideal vacancy-free MnO{sub 2}, Mn nearest to Zn in a TCS surface complex move toward the vacancy by 0.08-0.11 {angstrom}, while surface O bordering the vacancy move away from it by 0.16-0.21 {angstrom}, in agreement with recent X-ray absorption spectroscopic analyses.

  19. Density Functional Theory Modeling of Ferrihydrite Nanoparticle Adsorption Behavior

    Science.gov (United States)

    Kubicki, J.

    2016-12-01

    Ferrihydrite is a critical substrate for adsorption of oxyanion species in the environment1. The nanoparticulate nature of ferrihydrite is inherent to its formation, and hence it has been called a "nano-mineral"2. The nano-scale size and unusual composition of ferrihydrite has made structural determination of this phase problematic. Michel et al.3 have proposed an atomic structure for ferrihydrite, but this model has been controversial4,5. Recent work has shown that the Michel et al.3 model structure may be reasonably accurate despite some deficiencies6-8. An alternative model has been proposed by Manceau9. This work utilizes density functional theory (DFT) calculations to model both the structure of ferrihydrite nanoparticles based on the Michel et al. 3 model as refined in Hiemstra8 and the modified akdalaite model of Manceau9. Adsorption energies of carbonate, phosphate, sulfate, chromate, arsenite and arsenate are calculated. Periodic projector-augmented planewave calculations were performed with the Vienna Ab-initio Simulation Package (VASP10) on an approximately 1.7 nm diameter Michel nanoparticle (Fe38O112H110) and on a 2 nm Manceau nanoparticle (Fe38O95H76). After energy minimization of the surface H and O atoms. The model will be used to assess the possible configurations of adsorbed oxyanions on the model nanoparticles. Brown G.E. Jr. and Calas G. (2012) Geochemical Perspectives, 1, 483-742. Hochella M.F. and Madden A.S. (2005) Elements, 1, 199-203. Michel, F.M., Ehm, L., Antao, S.M., Lee, P.L., Chupas, P.J., Liu, G., Strongin, D.R., Schoonen, M.A.A., Phillips, B.L., and Parise, J.B., 2007, Science, 316, 1726-1729. Rancourt, D.G., and Meunier, J.F., 2008, American Mineralogist, 93, 1412-1417. Manceau, A., 2011, American Mineralogist, 96, 521-533. Maillot, F., Morin, G., Wang, Y., Bonnin, D., Ildefonse, P., Chaneac, C., Calas, G., 2011, Geochimica et Cosmochimica Acta, 75, 2708-2720. Pinney, N., Kubicki, J.D., Middlemiss, D.S., Grey, C.P., and Morgan, D

  20. Electronic states of aryl radical functionalized graphenes: Density functional theory study

    Science.gov (United States)

    Tachikawa, Hiroto; Kawabata, Hiroshi

    2016-06-01

    Functionalized graphenes are known as a high-performance molecular device. In the present study, the structures and electronic states of the aryl radical functionalized graphene have been investigated by the density functional theory (DFT) method to elucidate the effects of functionalization on the electronic states of graphene (GR). Also, the mechanism of aryl radical reaction with GR was investigated. The benzene, biphenyl, p-terphenyl, and p-quaterphenyl radicals [denoted by (Bz) n (n = 1-4), where n means numbers of benzene rings in aryl radical] were examined as aryl radicals. The DFT calculation of GR-(Bz) n (n = 1-4) showed that the aryl radical binds to the carbon atom of GR, and a C-C single bond was formed. The binding energies of aryl radicals to GR were calculated to be ca. 6.0 kcal mol-1 at the CAM-B3LYP/6-311G(d,p) level. It was found that the activation barrier exists in the aryl radical addition: the barrier heights were calculated to be 10.0 kcal mol-1. The electronic states of GR-(Bz) n were examined on the basis of theoretical results.

  1. Density Functional Theory and Atomic Force Microscopy Study of Oleate Functioned on Siderite Surface

    Directory of Open Access Journals (Sweden)

    Lixia Li

    2018-01-01

    Full Text Available Efficiently discovering the interaction of the collector oleate and siderite is of great significance for understanding the inherent function of siderite weakening hematite reverse flotation. For this purpose, investigation of the adsorption behavior of oleate on siderite surface was performed by density functional theory (DFT calculations associating with atomic force microscopy (AFM imaging. The siderite crystal geometry was computationally optimized via convergence tests. Calculated results of the interaction energy and the Mulliken population verified that the collector oleate adsorbed on siderite surface and the covalent bond was established as a result of electrons transferring from O1 atoms (in oleate molecule to Fe1 atoms (in siderite lattice. Therefore, valence-electrons’ configurations of Fe1 and O1 changed into 3d6.514s0.37 and 2s1.832p4.73 from 3d6.214s0.31 and 2s1.83p4.88 correspondingly. Siderite surfaces with or without oleate functioned were examined with the aid of AFM imaging in PeakForce Tapping mode, and the functioned siderite surface was found to be covered by vesicular membrane matters with the average roughness of 16.4 nm assuring the oleate adsorption. These results contributed to comprehending the interaction of oleate and siderite.

  2. Endoribonuclease type II toxin-antitoxin systems: functional or selfish?

    Science.gov (United States)

    Ramisetty, Bhaskar Chandra Mohan; Santhosh, Ramachandran Sarojini

    2017-07-01

    Most bacterial genomes have multiple type II toxin-antitoxin systems (TAs) that encode two proteins which are referred to as a toxin and an antitoxin. Toxins inhibit a cellular process, while the interaction of the antitoxin with the toxin attenuates the toxin's activity. Endoribonuclease-encoding TAs cleave RNA in a sequence-dependent fashion, resulting in translational inhibition. To account for their prevalence and retention by bacterial genomes, TAs are credited with clinically significant phenomena, such as bacterial programmed cell death, persistence, biofilms and anti-addiction to plasmids. However, the programmed cell death and persistence hypotheses have been challenged because of conceptual, methodological and/or strain issues. In an alternative view, chromosomal TAs seem to be retained by virtue of addiction at two levels: via a poison-antidote combination (TA proteins) and via transcriptional reprogramming of the downstream core gene (due to integration). Any perturbation in the chromosomal TA operons could cause fitness loss due to polar effects on the downstream genes and hence be detrimental under natural conditions. The endoribonucleases encoding chromosomal TAs are most likely selfish DNA as they are retained by bacterial genomes, even though TAs do not confer a direct advantage via the TA proteins. TAs are likely used by various replicons as 'genetic arms' that allow the maintenance of themselves and associated genetic elements. TAs seem to be the 'selfish arms' that make the best use of the 'arms race' between bacterial genomes and plasmids.

  3. Problems in probability theory, mathematical statistics and theory of random functions

    CERN Document Server

    Sveshnikov, A A

    1979-01-01

    Problem solving is the main thrust of this excellent, well-organized workbook. Suitable for students at all levels in probability theory and statistics, the book presents over 1,000 problems and their solutions, illustrating fundamental theory and representative applications in the following fields: Random Events; Distribution Laws; Correlation Theory; Random Variables; Entropy & Information; Markov Processes; Systems of Random Variables; Limit Theorems; Data Processing; and more.The coverage of topics is both broad and deep, ranging from the most elementary combinatorial problems through lim

  4. Theoretical investigation of pressure-induced structural transitions in americium using GGA+U and hybrid density functional theory methods

    DEFF Research Database (Denmark)

    Verma, Ashok K.; Modak, P.; Sharma, Surinder M.

    2013-01-01

    First-principles calculations have been performed for americium (Am) metal using the generalized gradient approximation + orbital-dependent onsite Coulomb repulsion via Hubbard interaction (GGA+U) and hybrid density functional theory (HYB-DFT) methods to investigate various ground state properties......-I to Am-II transition. Good agreement was found between calculated and experimental equations of states for all phases, but the first three phases need larger U (α) parameters (where α represents the fraction of Hartree-Fock exchange energy replacing the DFT exchange energy) than the fourth phase in order...

  5. Density functional theory and dynamical mean-field theory. A way to model strongly correlated systems

    International Nuclear Information System (INIS)

    Backes, Steffen

    2017-04-01

    The study of the electronic properties of correlated systems is a very diverse field and has lead to valuable insight into the physics of real materials. In these systems, the decisive factor that governs the physical properties is the ratio between the electronic kinetic energy, which promotes delocalization over the lattice, and the Coulomb interaction, which instead favours localized electronic states. Due to this competition, correlated electronic systems can show unique and interesting properties like the Metal-Insulator transition, diverse phase diagrams, strong temperature dependence and in general a high sensitivity to the environmental conditions. A theoretical description of these systems is not an easy task, since perturbative approaches that do not preserve the competition between the kinetic and interaction terms can only be applied in special limiting cases. One of the most famous approaches to obtain the electronic properties of a real material is the ab initio density functional theory (DFT) method. It allows one to obtain the ground state density of the system under investigation by mapping onto an effective non-interacting system that has to be found self-consistently. While being an exact theory, in practical implementations certain approximations have to be made to the exchange-correlation potential. The local density approximation (LDA), which approximates the exchange-correlation contribution to the total energy by that of a homogeneous electron gas with the corresponding density, has proven quite successful in many cases. Though, this approximation in general leads to an underestimation of electronic correlations and is not able to describe a metal-insulator transition due to electronic localization in the presence of strong Coulomb interaction. A different approach to the interacting electronic problem is the dynamical mean-field theory (DMFT), which is non-perturbative in the kinetic and interaction term but neglects all non

  6. Density functional theory and dynamical mean-field theory. A way to model strongly correlated systems

    Energy Technology Data Exchange (ETDEWEB)

    Backes, Steffen

    2017-04-15

    The study of the electronic properties of correlated systems is a very diverse field and has lead to valuable insight into the physics of real materials. In these systems, the decisive factor that governs the physical properties is the ratio between the electronic kinetic energy, which promotes delocalization over the lattice, and the Coulomb interaction, which instead favours localized electronic states. Due to this competition, correlated electronic systems can show unique and interesting properties like the Metal-Insulator transition, diverse phase diagrams, strong temperature dependence and in general a high sensitivity to the environmental conditions. A theoretical description of these systems is not an easy task, since perturbative approaches that do not preserve the competition between the kinetic and interaction terms can only be applied in special limiting cases. One of the most famous approaches to obtain the electronic properties of a real material is the ab initio density functional theory (DFT) method. It allows one to obtain the ground state density of the system under investigation by mapping onto an effective non-interacting system that has to be found self-consistently. While being an exact theory, in practical implementations certain approximations have to be made to the exchange-correlation potential. The local density approximation (LDA), which approximates the exchange-correlation contribution to the total energy by that of a homogeneous electron gas with the corresponding density, has proven quite successful in many cases. Though, this approximation in general leads to an underestimation of electronic correlations and is not able to describe a metal-insulator transition due to electronic localization in the presence of strong Coulomb interaction. A different approach to the interacting electronic problem is the dynamical mean-field theory (DMFT), which is non-perturbative in the kinetic and interaction term but neglects all non

  7. Invariant subspaces in some function spaces on symmetric spaces. II

    International Nuclear Information System (INIS)

    Platonov, S S

    1998-01-01

    Let G be a semisimple connected Lie group with finite centre, K a maximal compact subgroup of G, and M=G/K a Riemannian symmetric space of non-compact type. We study the problem of describing the structure of closed linear subspaces in various function spaces on M that are invariant under the quasiregular representation of the group G. We consider the case when M is a symplectic symmetric space of rank 1

  8. Proceedings of the international colloquium on modern quantum field theory II

    International Nuclear Information System (INIS)

    Das, S.R.; Mandal, G.; Mukhi, S.; Wadia, S.R.

    1995-01-01

    In the second International Colloquium on Modern Quantum Field Theory an attempt was made to cover a broad spectrum of topics in theoretical physics that included string theory, quantum gravity, statistical mechanics, condensed matter theory, complexity, lattice gauge theory and epistemological aspects of quantum mechanics. Papers relevant to INIS in the published proceedings are indexed separately

  9. Adsorption of lead(II) and copper(II) on activated carbon by complexation with surface functional groups

    International Nuclear Information System (INIS)

    Pesavento, Maria; Profumo, Antonella; Alberti, Giancarla; Conti, Fabio

    2003-01-01

    The adsorption of lead(II) and copper(II) on an activated carbon (Filtrasorb 300, Chemviron) was characterized assuming that it takes place by formation of complexes with functional groups, present in the activated carbon. Their concentration and conditional adsorption coefficients were determined for each metal by titration of the carbon in suspension in aqueous phase, at constant acidity, with the metal itself. For each titration point, the concentration of the metal in the solution phase after equilibration was determined, and the data were processed by the Ruzic linearization method, to obtain the concentration of the active sites involved in the sorption, and the conditional constant. The effect of the pH was also examined, in the range 4-6, obtaining that the adsorption increases at increasing pH. The protonation and adsorption constants were determined from the conditional adsorption coefficients obtained at the different acidities. The concentration of the active sites is 0.023 and 0.042 mmol g -1 , and the protonation constants are 1.0x10 6 and 4.6x10 4 M -1 for Pb(II) and Cu(II). The corresponding adsorption constants are respectively 1.4x10 5 and 6.3x10 3 M -1 . All the parameters are affected by a large uncertainty, probably due to the heterogeneity of the active groups in the activated carbon. Even if so, these parameters make it possible a good prediction of the adsorption in a wide range of conditions. Other sorption mechanism can be set up at different conditions, in particular at different pH, as it has been demonstrated in the case of copper(II)

  10. Adsorption of lead(II) and copper(II) on activated carbon by complexation with surface functional groups

    Energy Technology Data Exchange (ETDEWEB)

    Pesavento, Maria; Profumo, Antonella; Alberti, Giancarla; Conti, Fabio

    2003-03-17

    The adsorption of lead(II) and copper(II) on an activated carbon (Filtrasorb 300, Chemviron) was characterized assuming that it takes place by formation of complexes with functional groups, present in the activated carbon. Their concentration and conditional adsorption coefficients were determined for each metal by titration of the carbon in suspension in aqueous phase, at constant acidity, with the metal itself. For each titration point, the concentration of the metal in the solution phase after equilibration was determined, and the data were processed by the Ruzic linearization method, to obtain the concentration of the active sites involved in the sorption, and the conditional constant. The effect of the pH was also examined, in the range 4-6, obtaining that the adsorption increases at increasing pH. The protonation and adsorption constants were determined from the conditional adsorption coefficients obtained at the different acidities. The concentration of the active sites is 0.023 and 0.042 mmol g{sup -1}, and the protonation constants are 1.0x10{sup 6} and 4.6x10{sup 4} M{sup -1} for Pb(II) and Cu(II). The corresponding adsorption constants are respectively 1.4x10{sup 5} and 6.3x10{sup 3} M{sup -1}. All the parameters are affected by a large uncertainty, probably due to the heterogeneity of the active groups in the activated carbon. Even if so, these parameters make it possible a good prediction of the adsorption in a wide range of conditions. Other sorption mechanism can be set up at different conditions, in particular at different pH, as it has been demonstrated in the case of copper(II)

  11. The Role of Control Functions in Mentalizing: Dual-Task Studies of Theory of Mind and Executive Function

    Science.gov (United States)

    Bull, Rebecca; Phillips, Louise H.; Conway, Claire A.

    2008-01-01

    Conflicting evidence has arisen from correlational studies regarding the role of executive control functions in Theory of Mind. The current study used dual-task manipulations of executive functions (inhibition, updating and switching) to investigate the role of these control functions in mental state and non-mental state tasks. The "Eyes"…

  12. Time-Sliced Perturbation Theory II: Baryon Acoustic Oscillations and Infrared Resummation

    CERN Document Server

    Blas, Diego; Ivanov, Mikhail M.; Sibiryakov, Sergey

    2016-01-01

    We use time-sliced perturbation theory (TSPT) to give an accurate description of the infrared non-linear effects affecting the baryonic acoustic oscillations (BAO) present in the distribution of matter at very large scales. In TSPT this can be done via a systematic resummation that has a simple diagrammatic representation and does not involve uncontrollable approximations. We discuss the power counting rules and derive explicit expressions for the resummed matter power spectrum up to next-to leading order and the bispectrum at the leading order. The two-point correlation function agrees well with N-body data at BAO scales. The systematic approach also allows to reliably assess the shift of the baryon acoustic peak due to non-linear effects.

  13. Stochastic theory of molecular collisions. II. Application to atom--vibrotor collisions

    International Nuclear Information System (INIS)

    Augustin, S.D.; Rabitz, H.

    1977-01-01

    In this work stochastic theory is applied to the treatment of atom--vibrotor collisions. This is an extension of a previous paper which described molecular collisions by a Pauli master equation or a Fokker--Planck equation. In this framework an energy conserving classical path model is explored, and methods for solving the equations numerically are discussed. The coefficients of the Fokker--Planck equation are shown to be expressible as simple functions of the interaction potential. Estimates of the computational labor are also discussed. Finally as a followup on the initial work, numerical solutions of the master equation for the collinear vibrational excitation problem of Secrest and Johnson are presented in an Appendix

  14. Generalized nuclear Fukui functions in the framework of spin-polarized density-functional theory

    International Nuclear Information System (INIS)

    Chamorro, E.; Proft, F. de; Geerlings, P.

    2005-01-01

    An extension of Cohen's nuclear Fukui function is presented in the spin-polarized framework of density-functional theory (SP-DFT). The resulting new nuclear Fukui function indices Φ Nα and Φ Sα are intended to be the natural descriptors for the responses of the nuclei to changes involving charge transfer at constant multiplicity and also the spin polarization at constant number of electrons. These generalized quantities allow us to gain new insights within a perturbative scheme based on DFT. Calculations of the electronic and nuclear SP-DFT quantities are presented within a Kohn-Sham framework of chemical reactivity for a sample of molecules, including H 2 O, H 2 CO, and some simple nitrenes (NX) and phosphinidenes (PX), with X=H, Li, F, Cl, OH, SH, NH 2 , and PH 2 . Results have been interpreted in terms of chemical bonding in the context of Berlin's theorem, which provides a separation of the molecular space into binding and antibinding regions

  15. Executive function in middle childhood and the relationship with theory of mind.

    Science.gov (United States)

    Wilson, Jennifer; Andrews, Glenda; Hogan, Christy; Wang, Si; Shum, David H K

    2018-01-01

    A group of 126 typically developing children (aged 5-12 years) completed three cool executive function tasks (spatial working memory, stop signal, intra-extra dimensional shift), two hot executive function tasks (gambling, delay of gratification), one advanced theory of mind task (strange stories with high versus low affective tone), and a vocabulary test. Older children performed better than younger children, consistent with the protracted development of hot and cool executive functions and theory of mind. Multiple regression analyses showed that hot and cool executive functions were correlated but they predicted theory of mind in different ways.

  16. Functional stochastic differential equations: mathematical theory of nonlinear parabolic systems with applications in field theory and statistical mechanics

    International Nuclear Information System (INIS)

    Doering, C.R.

    1985-01-01

    Applications of nonlinear parabolic stochastic differential equations with additive colored noise in equilibrium and nonequilibrium statistical mechanics and quantum field theory are developed in detail, providing a new unified mathematical approach to many problems. The existence and uniqueness of solutions to these equations is established, and some of the properties of the solutions are investigated. In particular, asymptotic expansions for the correlation functions of the solutions are introduced and compared to rigorous nonperturbative bounds on the moments. It is found that the perturbative analysis is in qualitative disagreement with the exact result in models corresponding to cut-off self-interacting nonperturbatively renormalizable scalar quantum field theories. For these theories the nonlinearities cannot be considered as perturbations of the linearized theory

  17. Density functional theory in surface chemistry and catalysis

    DEFF Research Database (Denmark)

    Nørskov, Jens Kehlet; Abild-Pedersen, Frank; Studt, Felix

    2011-01-01

    Recent advances in the understanding of reactivity trends for chemistry at transition-metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. The current status of the field is discussed with an emphasis on the role of coupling theory and experiment and future...

  18. Darwinian Theory, Functionalism, and the First American Psychological Revolution

    Science.gov (United States)

    Green, Christopher D.

    2009-01-01

    American functionalist psychology constituted an effort to model scientific psychology on the successes of English evolutionary theory. In part it was a response to the stagnation of Wundt's psychological research program, which had been grounded in German experimental physiology. In part it was an attempt to make psychology more appealing within…

  19. An application of hypergeometric functions to a problem in function theory

    Directory of Open Access Journals (Sweden)

    Daniel S. Moak

    1984-01-01

    Full Text Available In some recent work in univalent function theory, Aharonov, Friedland, and Brannan studied the series (1+xtα(1−tβ=∑n=0∞An(α,β(xtn. Brannan posed the problem of determining S={(α,β:|An(α,β(eiθ|0,   β>0,   n=1,2,3,…}. Brannan showed that if β≥α≥0, and α+β≥2, then (α,β∈S. He also proved that (α,1∈S for α≥1. Brannan showed that for 0|A2k(α,1(1| for k any integer. In this paper, we show that (α,β∈S for α≥1 and β≥1.

  20. Peroxiredoxin II is an antioxidant enzyme that negatively regulates collagen-stimulated platelet function.

    Science.gov (United States)

    Jang, Ji Yong; Wang, Su Bin; Min, Ji Hyun; Chae, Yun Hee; Baek, Jin Young; Yu, Dae-Yeul; Chang, Tong-Shin

    2015-05-01

    Collagen-induced platelet signaling is mediated by binding to the primary receptor glycoprotein VI (GPVI). Reactive oxygen species produced in response to collagen have been found to be responsible for the propagation of GPVI signaling pathways in platelets. Therefore, it has been suggested that antioxidant enzymes could down-regulate GPVI-stimulated platelet activation. Although the antioxidant enzyme peroxiredoxin II (PrxII) has emerged as having a role in negatively regulating signaling through various receptors by eliminating H2O2 generated upon receptor stimulation, the function of PrxII in collagen-stimulated platelets is not known. We tested the hypothesis that PrxII negatively regulates collagen-stimulated platelet activation. We analyzed PrxII-deficient murine platelets. PrxII deficiency enhanced GPVI-mediated platelet activation through the defective elimination of H2O2 and the impaired protection of SH2 domain-containing tyrosine phosphatase 2 (SHP-2) against oxidative inactivation, which resulted in increased tyrosine phosphorylation of key components for the GPVI signaling cascade, including Syk, Btk, and phospholipase Cγ2. Interestingly, PrxII-mediated antioxidative protection of SHP-2 appeared to occur in the lipid rafts. PrxII-deficient platelets exhibited increased adhesion and aggregation upon collagen stimulation. Furthermore, in vivo experiments demonstrated that PrxII deficiency facilitated platelet-dependent thrombus formation in injured carotid arteries. This study reveals that PrxII functions as a protective antioxidant enzyme against collagen-stimulated platelet activation and platelet-dependent thrombosis. © 2015 by The American Society for Biochemistry and Molecular Biology, Inc.

  1. Functional diversity in plant communities: Theory and analysis ...

    African Journals Online (AJOL)

    Plant functional diversity in community has become a key point in ecology studies recently. The development of species functional diversity was reviewed in the present work. Based on the former original research papers and reviews, we discussed the concept and connotation and put forward a new definition of functional ...

  2. Strong Correlation in Kohn-Sham Density Functional Theory

    NARCIS (Netherlands)

    Malet, F.; Gori Giorgi, P.

    2012-01-01

    We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly nonlocal density functional whose functional derivative can be easily constructed,

  3. Performance of density functional theory methods to describe ...

    Indian Academy of Sciences (India)

    Fukui function shows a small dependence with both the exchange and correlation functional and the basis set. Evolution of the Fukui function along the reaction path describes important changes in the basic sites of the corresponding molecules. These results are in agreement with the chemical behavior of those species.

  4. Relations between correlation functions in gauge field theory

    International Nuclear Information System (INIS)

    Simonov, Yu. A.; Shevchenko, V. I.

    1997-01-01

    Exact relations between vacuum correlations of non-Abelian field strengths are obtained. With the aid of exterior differentiation, the invariant parts of a given correlation function are expressed in terms of higher order correlation functions. The corollaries of these relations for the behavior of nonperturbative correlation functions at small and large distances are deduced

  5. Investigating tautomeric polymorphism in crystalline anthranilic acid using terahertz spectroscopy and solid-state density functional theory.

    Science.gov (United States)

    Delaney, Sean P; Witko, Ewelina M; Smith, Tiffany M; Korter, Timothy M

    2012-08-02

    Terahertz spectroscopy is sensitive to the interactions between molecules in the solid-state and recently has emerged as a new analytical tool for investigating polymorphism. Here, this technique is applied for the first time to the phenomenon of tautomeric polymorphism where the crystal structures of anthranilic acid (2-aminobenzoic acid) have been investigated. Three polymorphs of anthranilic acid (denoted Forms I, II and III) were studied using terahertz spectroscopy and the vibrational modes and relative polymorph stabilities analyzed using solid-state density functional theory calculations augmented with London dispersion force corrections. Form I consists of both neutral and zwitterionic molecules and was found to be the most stable polymorph as compared to Forms II and III (both containing only neutral molecules). The simulations suggest that a balance between steric interactions and electrostatic forces is responsible for the favoring of the mixed neutral/zwitterion solid over the all neutral or all zwitterion crystalline arrangements.

  6. Nucleon form factors in dispersively improved chiral effective field theory. II. Electromagnetic form factors

    Science.gov (United States)

    Alarcón, J. M.; Weiss, C.

    2018-05-01

    We study the nucleon electromagnetic form factors (EM FFs) using a recently developed method combining chiral effective field theory (χ EFT ) and dispersion analysis. The spectral functions on the two-pion cut at t >4 Mπ2 are constructed using the elastic unitarity relation and an N /D representation. χ EFT is used to calculate the real functions J±1(t ) =f±1(t ) /Fπ(t ) (ratios of the complex π π →N N ¯ partial-wave amplitudes and the timelike pion FF), which are free of π π rescattering. Rescattering effects are included through the empirical timelike pion FF | Fπ(t) | 2 . The method allows us to compute the isovector EM spectral functions up to t ˜1 GeV2 with controlled accuracy (leading order, next-to-leading order, and partial next-to-next-to-leading order). With the spectral functions we calculate the isovector nucleon EM FFs and their derivatives at t =0 (EM radii, moments) using subtracted dispersion relations. We predict the values of higher FF derivatives, which are not affected by higher-order chiral corrections and are obtained almost parameter-free in our approach, and explain their collective behavior. We estimate the individual proton and neutron FFs by adding an empirical parametrization of the isoscalar sector. Excellent agreement with the present low-Q2 FF data is achieved up to ˜0.5 GeV2 for GE, and up to ˜0.2 GeV2 for GM. Our results can be used to guide the analysis of low-Q2 elastic scattering data and the extraction of the proton charge radius.

  7. Theory of flux cutting and flux transport at the critical current of a type-II superconducting cylindrical wire

    International Nuclear Information System (INIS)

    Clem, John R.

    2011-01-01

    I introduce a critical-state theory incorporating both flux cutting and flux transport to calculate the magnetic-field and current-density distributions inside a type-II superconducting cylinder at its critical current in a longitudinal applied magnetic field. The theory is an extension of the elliptic critical-state model introduced by Romero-Salazar and Perez-Rodriguez. The vortex dynamics depend in detail on two nonlinear effective resistivities for flux cutting (ρ(parallel)) and flux flow (ρ(perpendicular)), and their ratio r = ρ(parallel)/ρ(perpendicular). When r c (φ) that makes the vortex arc unstable.

  8. Iron(II)-catalyzed intramolecular aminohydroxylation of olefins with functionalized hydroxylamines.

    Science.gov (United States)

    Liu, Guan-Sai; Zhang, Yong-Qiang; Yuan, Yong-An; Xu, Hao

    2013-03-06

    A diastereoselective aminohydroxylation of olefins with a functionalized hydroxylamine is catalyzed by new iron(II) complexes. This efficient intramolecular process readily affords synthetically useful amino alcohols with excellent selectivity (dr up to > 20:1). Asymmetric catalysis with chiral iron(II) complexes and preliminary mechanistic studies reveal an iron nitrenoid is a possible intermediate that can undergo either aminohydroxylation or aziridination, and the selectivity can be controlled by careful selection of counteranion/ligand combinations.

  9. Functional design criteria for project W-252, phase II liquid effluent treatment and disposal. Revision 2

    International Nuclear Information System (INIS)

    Hatch, C.E.

    1995-05-01

    This document is the Functional Design Criteria for Project W-252. Project W-252 provides the scope to provide BAT/AKART (best available technology...) to 200 Liquid Effluent Phase II streams (B-Plant). This revision (Rev. 2) incorporates a major descoping of the project. The descoping was done to reflect a combination of budget cutting measures allowed by a less stringent regulatory posture toward the Phase II streams

  10. Relationship between personality disorder functioning styles and the emotional states in bipolar I and II disorders.

    Directory of Open Access Journals (Sweden)

    Jiashu Yao

    Full Text Available Bipolar disorder types I (BD I and II (BD II behave differently in clinical manifestations, normal personality traits, responses to pharmacotherapies, biochemical backgrounds and neuroimaging activations. How the varied emotional states of BD I and II are related to the comorbid personality disorders remains to be settled.We therefore administered the Plutchick - van Praag Depression Inventory (PVP, the Mood Disorder Questionnaire (MDQ, the Hypomanic Checklist-32 (HCL-32, and the Parker Personality Measure (PERM in 37 patients with BD I, 34 BD II, and in 76 healthy volunteers.Compared to the healthy volunteers, patients with BD I and II scored higher on some PERM styles, PVP, MDQ and HCL-32 scales. In BD I, the PERM Borderline style predicted the PVP scale; and Antisocial predicted HCL-32. In BD II, Borderline, Dependent, Paranoid (- and Schizoid (- predicted PVP; Borderline predicted MDQ; Passive-Aggressive and Schizoid (- predicted HCL-32. In controls, Borderline and Narcissistic (- predicted PVP; Borderline and Dependent (- predicted MDQ.Besides confirming the different predictability of the 11 functioning styles of personality disorder to BD I and II, we found that the prediction was more common in BD II, which might underlie its higher risk of suicide and poorer treatment outcome.

  11. Relationship between Personality Disorder Functioning Styles and the Emotional States in Bipolar I and II Disorders

    Science.gov (United States)

    Yao, Jiashu; Xu, You; Qin, Yanhua; Liu, Jing; Shen, Yuedi; Wang, Wei; Chen, Wei

    2015-01-01

    Background Bipolar disorder types I (BD I) and II (BD II) behave differently in clinical manifestations, normal personality traits, responses to pharmacotherapies, biochemical backgrounds and neuroimaging activations. How the varied emotional states of BD I and II are related to the comorbid personality disorders remains to be settled. Methods We therefore administered the Plutchick – van Praag Depression Inventory (PVP), the Mood Disorder Questionnaire (MDQ), the Hypomanic Checklist-32 (HCL-32), and the Parker Personality Measure (PERM) in 37 patients with BD I, 34 BD II, and in 76 healthy volunteers. Results Compared to the healthy volunteers, patients with BD I and II scored higher on some PERM styles, PVP, MDQ and HCL-32 scales. In BD I, the PERM Borderline style predicted the PVP scale; and Antisocial predicted HCL-32. In BD II, Borderline, Dependant, Paranoid (-) and Schizoid (-) predicted PVP; Borderline predicted MDQ; Passive-Aggressive and Schizoid (-) predicted HCL-32. In controls, Borderline and Narcissistic (-) predicted PVP; Borderline and Dependant (-) predicted MDQ. Conclusion Besides confirming the different predictability of the 11 functioning styles of personality disorder to BD I and II, we found that the prediction was more common in BD II, which might underlie its higher risk of suicide and poorer treatment outcome. PMID:25625553

  12. Theory of mind and executive function during middle childhood across cultures.

    Science.gov (United States)

    Wang, Zhenlin; Devine, Rory T; Wong, Keri K; Hughes, Claire

    2016-09-01

    Previous studies with preschoolers have reported "East-West" contrasts in children's executive function (East>West) and theory of mind (Easttheory of mind. With respect to theory of mind, therefore, pedagogical experiences appear to be more salient than factors related to the broad contrast between individualist and collectivist cultures. Our findings also contribute to the debate surrounding the relationship between theory of mind and executive function; although scores on these two sets of tasks were robustly correlated within each country, the double dissociation between delayed theory of mind but superior executive function for children in local schools in Hong Kong compared with their U.K. peers suggests that variation in executive function may be necessary but is not sufficient to explain variation in theory of mind. Copyright © 2015 The Authors. Published by Elsevier Inc. All rights reserved.

  13. Executive functioning predicts reading, mathematics, and theory of mind during the elementary years.

    Science.gov (United States)

    Cantin, Rachelle H; Gnaedinger, Emily K; Gallaway, Kristin C; Hesson-McInnis, Matthew S; Hund, Alycia M

    2016-06-01

    The goal of this study was to specify how executive functioning components predict reading, mathematics, and theory of mind performance during the elementary years. A sample of 93 7- to 10-year-old children completed measures of working memory, inhibition, flexibility, reading, mathematics, and theory of mind. Path analysis revealed that all three executive functioning components (working memory, inhibition, and flexibility) mediated age differences in reading comprehension, whereas age predicted mathematics and theory of mind directly. In addition, reading mediated the influence of executive functioning components on mathematics and theory of mind, except that flexibility also predicted mathematics directly. These findings provide important details about the development of executive functioning, reading, mathematics, and theory of mind during the elementary years. Copyright © 2016 Elsevier Inc. All rights reserved.

  14. Singular integral equations boundary problems of function theory and their application to mathematical physics

    CERN Document Server

    Muskhelishvili, N I

    2011-01-01

    Singular integral equations play important roles in physics and theoretical mechanics, particularly in the areas of elasticity, aerodynamics, and unsteady aerofoil theory. They are highly effective in solving boundary problems occurring in the theory of functions of a complex variable, potential theory, the theory of elasticity, and the theory of fluid mechanics.This high-level treatment by a noted mathematician considers one-dimensional singular integral equations involving Cauchy principal values. Its coverage includes such topics as the Hölder condition, Hilbert and Riemann-Hilbert problem

  15. Calculation of intensity factors using weight function theory for a transversely isotropic piezoelectric material

    International Nuclear Information System (INIS)

    Son, In Ho; An, Deuk Man

    2012-01-01

    In fracture mechanics, the weight function can be used for calculating stress intensity factors. In this paper, a two dimensional electroelastic analysis is performed on a transversely isotropic piezoelectric material with an open crack. A plane strain formulation of the piezoelectric problem is solved within the Leknitskii formalism. Weight function theory is extended to piezoelectric materials. The stress intensity factors and electric displacement intensity factor are calculated by the weight function theory

  16. Quality of Life Theory II. Quality of Life as the Realization of Life Potential: A Biological Theory of Human Being

    Directory of Open Access Journals (Sweden)

    Soren Ventegodt

    2003-01-01

    Full Text Available This review presents one of the eight theories of the quality of life (QOL used for making the SEQOL (self-evaluation of quality of life questionnaire or the quality of life as realizing life potential. This theory is strongly inspired by Maslow and the review furthermore serves as an example on how to fulfill the demand for an overall theory of life (or philosophy of life, which we believe is necessary for global and generic quality-of-life research.Whereas traditional medical science has often been inspired by mechanical models in its attempts to understand human beings, this theory takes an explicitly biological starting point. The purpose is to take a close view of life as a unique entity, which mechanical models are unable to do. This means that things considered to be beyond the individual's purely biological nature, notably the quality of life, meaning in life, and aspirations in life, are included under this wider, biological treatise. Our interpretation of the nature of all living matter is intended as an alternative to medical mechanism, which dates back to the beginning of the 20th century. New ideas such as the notions of the human being as nestled in an evolutionary and ecological context, the spontaneous tendency of self-organizing systems for realization and concord, and the central role of consciousness in interpreting, planning, and expressing human reality are unavoidable today in attempts to scientifically understand all living matter, including human life.

  17. On the foundations of special theory of relativity - II. (The principle of covariance and a basic inertial frame)

    International Nuclear Information System (INIS)

    Gulati, S.P.; Gulati, S.

    1979-01-01

    An attempt has been made to replace the principle of relativity with the principle of covariance. This amounts to modification of the theory of relativity based on the two postulates (i) the principle of covariance and (ii) the light principle. Some of the fundamental results and the laws of relativistic mechanics, electromagnetodynamics and quantum mechanics are re-examined. The principle of invariance is questioned. (A.K.)

  18. Executive functions and theory of mind as predictors of social adjustment in childhood traumatic brain injury.

    Science.gov (United States)

    Robinson, Kristen E; Fountain-Zaragoza, Stephanie; Dennis, Maureen; Taylor, H Gerry; Bigler, Erin D; Rubin, Kenneth; Vannatta, Kathryn; Gerhardt, Cynthia A; Stancin, Terry; Yeates, Keith Owen

    2014-11-15

    This study examined whether executive function and theory of mind mediate the effects of pediatric traumatic brain injury (TBI) on social adjustment, relative to children with orthopedic injury (OI). Participants included 19 children with severe TBI, 41 children with complicated mild/moderate TBI, and 57 children with OI. They completed measures of executive function, as well as cognitive, affective, and conative theory of mind. Parents provided ratings of children's social adjustment. Children with severe TBI performed more poorly than children with OI on executive function and theory of mind tasks and were rated by parents as having more behavioral symptoms and worse communication and social skills. Executive function and theory of mind were positively correlated with social skills and communication skills, and negatively correlated with behavioral symptoms. In multiple mediator models, theory of mind and executive function were not significant direct predictors of any measure of social adjustment, but mediated the association between injury and adjustment for children with severe TBI. Theory of mind was a significant independent mediator when predicting social skills, but executive function was not. TBI in children, particularly severe injury, is associated with poor social adjustment. The impact of TBI on children's social adjustment is likely mediated by its effects on executive function and theory of mind.

  19. On the divergence of gradient expansions for kinetic energy functionals in the potential functional theory

    International Nuclear Information System (INIS)

    Sergeev, Alexey; Jovanovic, Raka; Kais, Sabre; Alharbi, Fahhad H

    2016-01-01

    We consider the density of a fermionic system as a functional of the potential, in one-dimensional case, where it is approximated by the Thomas–Fermi term plus semiclassical corrections through the gradient expansion. We compare this asymptotic series with the exact answer for the case of the harmonic oscillator and the Morse potential. It is found that the leading (Thomas–Fermi) term is in agreement with the exact density, but the subdominant term does not agree in terms of the asymptotic behavior because of the presence of oscillations in the exact density, but their absence in the gradient expansion. However, after regularization of the density by convolution with a Gaussian, the agreement can be established even in the subdominant term. Moreover, it is found that the expansion is always divergent, and its terms grow proportionally to the factorial function of the order, similar to the well-known divergence of perturbation series in field theory and the quantum anharmonic oscillator. Padé–Hermite approximants allow summation of the series, and one of the branches of the approximants agrees with the density. (paper)

  20. A numerical assessment of rough surface scattering theories. I - Horizontal polarization. II - Vertical polarization

    Science.gov (United States)

    Rodriguez, Ernesto; Kim, Yunjin; Durden, Stephen L.

    1992-01-01

    A numerical evaluation is presented of the regime of validity for various rough surface scattering theories against numerical results obtained by employing the method of moments. The contribution of each theory is considered up to second order in the perturbation expansion for the surface current. Considering both vertical and horizontal polarizations, the unified perturbation method provides best results among all theories weighed.

  1. Gas-phase noncovalent functionalization of carbon nanotubes with a Ni(II) tetraaza[14]annulene complex

    Science.gov (United States)

    Basiuk, Vladimir A.; Henao-Holguín, Laura Verónica; Álvarez-Zauco, Edgar; Bassiouk, María; Basiuk, Elena V.

    2013-04-01

    The noncovalent functionalization of carbon nanotubes (CNTs) with aromatic polyazamacrocyclic compounds, based on π-π-interactions, keeps the intrinsic electronic structure of CNTs totally intact and allows for combining unique properties of the two interacting components. In addition to porphyrins and phthalocyanines, there are other, simpler compounds exhibiting similar properties, potentially useful for photovoltaic, catalytic and electrochemical applications: for example, tetraaza[14]annulenes. Many of them are highly thermally stable, which makes it possible to employ physical vapor deposition for the preparation of macrocycle-nanotube hybrids. One of such compounds is Ni(II) complex of 5,7,12,14-tetramethyldibenzo-1,4,8,11-tetraazacyclotetradeca-3,5,7,10,12,14-hexaene (also called Ni(II)-tetramethyldibenzotetraaza[14]annulene, or NiTMTAA for simplicity). In the present work, we attempted the noncovalent functionalization of both single-walled and multi-walled CNTs with NiTMTAA in the gas phase at two selected temperatures of 220 and 270 °C, which does not require the use of organic solvents and therefore can be considered as ecologically friendly. The nanohybrids obtained were characterized by means of scanning and transmission electron microscopy, energy dispersive X-ray, Fourier-transform infrared and Raman spectroscopy, as well as thermogravimetric analysis. An additional insight into the structure of adsorption complexes of NiTMTAA on CNTs was provided from density functional theory and molecular mechanics calculations.

  2. Gas-phase noncovalent functionalization of carbon nanotubes with a Ni(II) tetraaza[14]annulene complex

    Energy Technology Data Exchange (ETDEWEB)

    Basiuk, Vladimir A., E-mail: basiuk@nucleares.unam.mx [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria, 04510, México D.F. (Mexico); Henao-Holguín, Laura Verónica [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria, 04510, México D.F. (Mexico); Álvarez-Zauco, Edgar [Facultad de Ciencias, Universidad Nacional Autónoma de México, Circuito Exterior C.U., 04510, México D.F. (Mexico); Bassiouk, María [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria, 04510, México D.F. (Mexico); Basiuk, Elena V. [Centro de Ciencias Aplicadas y Desarrollo Tecnológico, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria, 04510, México D.F. (Mexico)

    2013-04-01

    The noncovalent functionalization of carbon nanotubes (CNTs) with aromatic polyazamacrocyclic compounds, based on π–π-interactions, keeps the intrinsic electronic structure of CNTs totally intact and allows for combining unique properties of the two interacting components. In addition to porphyrins and phthalocyanines, there are other, simpler compounds exhibiting similar properties, potentially useful for photovoltaic, catalytic and electrochemical applications: for example, tetraaza[14]annulenes. Many of them are highly thermally stable, which makes it possible to employ physical vapor deposition for the preparation of macrocycle–nanotube hybrids. One of such compounds is Ni(II) complex of 5,7,12,14-tetramethyldibenzo-1,4,8,11-tetraazacyclotetradeca-3,5,7,10,12, 14-hexaene (also called Ni(II)-tetramethyldibenzotetraaza[14]annulene, or NiTMTAA for simplicity). In the present work, we attempted the noncovalent functionalization of both single-walled and multi-walled CNTs with NiTMTAA in the gas phase at two selected temperatures of 220 and 270 °C, which does not require the use of organic solvents and therefore can be considered as ecologically friendly. The nanohybrids obtained were characterized by means of scanning and transmission electron microscopy, energy dispersive X-ray, Fourier-transform infrared and Raman spectroscopy, as well as thermogravimetric analysis. An additional insight into the structure of adsorption complexes of NiTMTAA on CNTs was provided from density functional theory and molecular mechanics calculations.

  3. Gas-phase noncovalent functionalization of carbon nanotubes with a Ni(II) tetraaza[14]annulene complex

    International Nuclear Information System (INIS)

    Basiuk, Vladimir A.; Henao-Holguín, Laura Verónica; Álvarez-Zauco, Edgar; Bassiouk, María; Basiuk, Elena V.

    2013-01-01

    The noncovalent functionalization of carbon nanotubes (CNTs) with aromatic polyazamacrocyclic compounds, based on π–π-interactions, keeps the intrinsic electronic structure of CNTs totally intact and allows for combining unique properties of the two interacting components. In addition to porphyrins and phthalocyanines, there are other, simpler compounds exhibiting similar properties, potentially useful for photovoltaic, catalytic and electrochemical applications: for example, tetraaza[14]annulenes. Many of them are highly thermally stable, which makes it possible to employ physical vapor deposition for the preparation of macrocycle–nanotube hybrids. One of such compounds is Ni(II) complex of 5,7,12,14-tetramethyldibenzo-1,4,8,11-tetraazacyclotetradeca-3,5,7,10,12, 14-hexaene (also called Ni(II)-tetramethyldibenzotetraaza[14]annulene, or NiTMTAA for simplicity). In the present work, we attempted the noncovalent functionalization of both single-walled and multi-walled CNTs with NiTMTAA in the gas phase at two selected temperatures of 220 and 270 °C, which does not require the use of organic solvents and therefore can be considered as ecologically friendly. The nanohybrids obtained were characterized by means of scanning and transmission electron microscopy, energy dispersive X-ray, Fourier-transform infrared and Raman spectroscopy, as well as thermogravimetric analysis. An additional insight into the structure of adsorption complexes of NiTMTAA on CNTs was provided from density functional theory and molecular mechanics calculations.

  4. Lamb shift in muonic hydrogen-II. Analysis of the discrepancy of theory and experiment

    International Nuclear Information System (INIS)

    Jentschura, U.D.

    2011-01-01

    Research highlights: → Various theoretical explanation for the recently observed experimental-theoretical discrepancy in the muonic hydrogen Lamb shift are explored. → These include a dip in the proton form factor slope, nonperturbative vacuum polarization and millicharged virtual particles, as well as process-dependent screening corrections. → Screening corrections may need to be explored further. → The need for an alternative determination of the Rydberg constant is highlighted. - Abstract: Currently, both the g factor measurement of the muon as well as the Lamb shift 2S-2P measurement in muonic hydrogen are in disagreement with theory. Here, we investigate possible theoretical explanations, including proton structure effects and small modifications of the vacuum polarization potential. In particular, we investigate a conceivable small modification of the spectral function of vacuum polarization in between the electron and muon energy scales due to a virtual millicharged particle and due to an unstable vector boson originating from a hidden sector of an extended standard model. We find that a virtual millicharged particle which could explain the muonic Lamb shift discrepancy alters theoretical predictions for the muon anomalous magnetic moment by many standard deviations and therefore is in conflict with experiment. Also, we find no parameterizations of an unstable virtual vector boson which could simultaneously explain both 'muonic' discrepancies without significantly altering theoretical predictions for electronic hydrogen, where theory and experiment currently are in excellent agreement. A process-dependent correction involving electron screening is evaluated to have the right sign and order-of-magnitude to explain the observed effect in muonic hydrogen. Additional experimental evidence from light muonic atoms and ions is needed in order to reach further clarification.

  5. Maximization of submodular functions : Theory and enumeration algorithms

    NARCIS (Netherlands)

    Goldengorin, B.

    2009-01-01

    Submodular functions are powerful tools to model and solve either to optimality or approximately many operational research problems including problems defined on graphs. After reviewing some long-standing theoretical results about the structure of local and global maxima of submodular functions,

  6. Modern functional quantum field theory summing Feynman graphs

    CERN Document Server

    Fried, Herbert M

    2013-01-01

    A monograph, which can also be used as a textbook for graduate students, this book contains new and novel applications of Schwinger's well-known functional solutions, made possible by the use of Fradkin's little-known functional representations, together with recent research work of the author and his colleagues.

  7. Describing function theory as applied to thermal and neutronic problems

    International Nuclear Information System (INIS)

    Nassersharif, B.

    1983-01-01

    Describing functions have traditionally been used to obtain the solutions of systems of ordinary differential equations. In this work the describing function concept has been extended to include nonlinear, distributed parameter partial differential equations. A three-stage solution algorithm is presented which can be applied to any nonlinear partial differential equation. Two generalized integral transforms were developed as the T-transform for the time domain and the B-transform for the spatial domain. The thermal diffusion describing function (TDDF) is developed for conduction of heat in solids and a general iterative solution along with convergence criteria is presented. The proposed solution method is used to solve the problem of heat transfer in nuclear fuel rods with annular fuel pellets. As a special instance the solid cylindrical fuel pellet is examined. A computer program is written which uses the describing function concept for computing fuel pin temperatures in the radial direction during reactor transients. The second problem investigated was the neutron diffusion equation which is intrinsically different from the first case. Although, for most situations, it can be treated as a linear differential equation, the describing function method is still applicable. A describing function solution is derived for two possible cases: constant diffusion coefficient and variable diffusion coefficient. Two classes of describing functions are defined for each case which portray the leakage and absorption phenomena. For the specific case of a slab reactor criticality problem the comparison between analytical and describing function solutions revealed an excellent agreement

  8. Energy expressions in density-functional theory using line integrals.

    NARCIS (Netherlands)

    van Leeuwen, R.; Baerends, E.J.

    1995-01-01

    In this paper we will address the question of how to obtain energies from functionals when only the functional derivative is given. It is shown that one can obtain explicit expressions for the exchange-correlation energy from approximate exchange-correlation potentials using line integrals along

  9. Relation between entropy functional of Keizer and information theory

    International Nuclear Information System (INIS)

    Freidkin, E.S.; Nettleton, R.E.

    1990-01-01

    An equation given by Keizer which relates the second-order functional derivative of the steady-state entropy to the inverse fluctuation correlation function is satisified by the information-theoretic entropy if the equation is extended to arbitrary nonequilibrium states

  10. Optimal control theory for quantum-classical systems: Ehrenfest molecular dynamics based on time-dependent density-functional theory

    International Nuclear Information System (INIS)

    Castro, A; Gross, E K U

    2014-01-01

    We derive the fundamental equations of an optimal control theory for systems containing both quantum electrons and classical ions. The system is modeled with Ehrenfest dynamics, a non-adiabatic variant of molecular dynamics. The general formulation, that needs the fully correlated many-electron wavefunction, can be simplified by making use of time-dependent density-functional theory. In this case, the optimal control equations require some modifications that we will provide. The abstract general formulation is complemented with the simple example of the H 2 + molecule in the presence of a laser field. (paper)

  11. Removal of Cu(II) metal ions from aqueous solution by amine functionalized magnetic nanoparticles

    Science.gov (United States)

    Kothavale, V. P.; Karade, V. C.; Waifalkar, P. P.; Sahoo, Subasa C.; Patil, P. S.; Patil, P. B.

    2018-04-01

    The adsorption behavior of Cu(II) metal cations was investigated on the amine functionalized magnetic nanoparticles (MNPs). TheMNPs were synthesized by thesolvothermal method and functionalized with (3-Aminopropyl)triethoxysilane (APTES). MNPs were characterized by X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM) and vibrating sample magnetometer (VSM). The MNPs have pure magnetite phase with particle size around 10-12 nm. MNPs exhibits superparamagnetic behavior with asaturation magnetization of 68 emu/g. The maximum 38 % removal efficiency was obtained for Cu(II) metal ions from the aqueous solution.

  12. Structure and Function of Cu(I)- and Zn(II)-ATPases

    DEFF Research Database (Denmark)

    Sitsel, Oleg; Grønberg, Christina; Autzen, Henriette Elisabeth

    2015-01-01

    Copper and zinc are micronutrients essential for the function of many enzymes while also being toxic at elevated concentrations. Cu(I)- and Zn(II)-transporting P-type ATPases of subclass 1B are of key importance for the homeostasis of these transition metals, allowing ion transport across cellular...... membranes at the expense of ATP. Recent biochemical studies and crystal structures have significantly improved our understanding of the transport mechanisms of these proteins, but many details about their structure and function remain elusive. Here we compare the Cu(I)- and Zn(II)-ATPases, scrutinizing...

  13. The longitudinal association between social functioning and theory of mind in first-episode psychosis.

    Science.gov (United States)

    Sullivan, Sarah; Lewis, Glyn; Mohr, Christine; Herzig, Daniela; Corcoran, Rhiannon; Drake, Richard; Evans, Jonathan

    2014-01-01

    There is some cross-sectional evidence that theory of mind ability is associated with social functioning in those with psychosis but the direction of this relationship is unknown. This study investigates the longitudinal association between both theory of mind and psychotic symptoms and social functioning outcome in first-episode psychosis. Fifty-four people with first-episode psychosis were followed up at 6 and 12 months. Random effects regression models were used to estimate the stability of theory of mind over time and the association between baseline theory of mind and psychotic symptoms and social functioning outcome. Neither baseline theory of mind ability (regression coefficients: Hinting test 1.07 95% CI -0.74, 2.88; Visual Cartoon test -2.91 95% CI -7.32, 1.51) nor baseline symptoms (regression coefficients: positive symptoms -0.04 95% CI -1.24, 1.16; selected negative symptoms -0.15 95% CI -2.63, 2.32) were associated with social functioning outcome. There was evidence that theory of mind ability was stable over time, (regression coefficients: Hinting test 5.92 95% CI -6.66, 8.92; Visual Cartoon test score 0.13 95% CI -0.17, 0.44). Neither baseline theory of mind ability nor psychotic symptoms are associated with social functioning outcome. Further longitudinal work is needed to understand the origin of social functioning deficits in psychosis.

  14. Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics.

    Science.gov (United States)

    Carlson, Rebecca K; Li Manni, Giovanni; Sonnenberger, Andrew L; Truhlar, Donald G; Gagliardi, Laura

    2015-01-13

    Kohn-Sham density functional theory, resting on the representation of the electronic density and kinetic energy by a single Slater determinant, has revolutionized chemistry, but for open-shell systems, the Kohn-Sham Slater determinant has the wrong symmetry properties as compared to an accurate wave function. We have recently proposed a theory, called multiconfiguration pair-density functional theory (MC-PDFT), in which the electronic kinetic energy and classical Coulomb energy are calculated from a multiconfiguration wave function with the correct symmetry properties, and the rest of the energy is calculated from a density functional, called the on-top density functional, that depends on the density and the on-top pair density calculated from this wave function. We also proposed a simple way to approximate the on-top density functional by translation of Kohn-Sham exchange-correlation functionals. The method is much less expensive than other post-SCF methods for calculating the dynamical correlation energy starting with a multiconfiguration self-consistent-field wave function as the reference wave function, and initial tests of the theory were quite encouraging. Here, we provide a broader test of the theory by applying it to bond energies of main-group molecules and transition metal complexes, barrier heights and reaction energies for diverse chemical reactions, proton affinities, and the water dimerization energy. Averaged over 56 data points, the mean unsigned error is 3.2 kcal/mol for MC-PDFT, as compared to 6.9 kcal/mol for Kohn-Sham theory with a comparable density functional. MC-PDFT is more accurate on average than complete active space second-order perturbation theory (CASPT2) for main-group small-molecule bond energies, alkyl bond dissociation energies, transition-metal-ligand bond energies, proton affinities, and the water dimerization energy.

  15. Optimized Perturbation Theory for Wave Functions of Quantum Systems

    International Nuclear Information System (INIS)

    Hatsuda, T.; Tanaka, T.; Kunihiro, T.

    1997-01-01

    The notion of the optimized perturbation, which has been successfully applied to energy eigenvalues, is generalized to treat wave functions of quantum systems. The key ingredient is to construct an envelope of a set of perturbative wave functions. This leads to a condition similar to that obtained from the principle of minimal sensitivity. Applications of the method to the quantum anharmonic oscillator and the double well potential show that uniformly valid wave functions with correct asymptotic behavior are obtained in the first-order optimized perturbation even for strong couplings. copyright 1997 The American Physical Society

  16. Many-body theory and Energy Density Functionals

    Energy Technology Data Exchange (ETDEWEB)

    Baldo, M. [INFN, Catania (Italy)

    2016-07-15

    In this paper a method is first presented to construct an Energy Density Functional on a microscopic basis. The approach is based on the Kohn-Sham method, where one introduces explicitly the Nuclear Matter Equation of State, which can be obtained by an accurate many-body calculation. In this way it connects the functional to the bare nucleon-nucleon interaction. It is shown that the resulting functional can be performing as the best Gogny force functional. In the second part of the paper it is shown how one can go beyond the mean-field level and the difficulty that can appear. The method is based on the particle-vibration coupling scheme and a formalism is presented that can handle the correct use of the vibrational degrees of freedom within a microscopic approach. (orig.)

  17. Green's functions for spin half field theory in Rindler space

    International Nuclear Information System (INIS)

    Iyer, B.R.; Kumar, Arvind

    1977-01-01

    The solutions of Dirac equation in different regions of the complete extension of Rindler space are obtained near the event horizons and in the asymptotic limits. Continuity of these solutions across the event horizons is established. The Green's functions are written down in the two casually disconnected regions, continued in the future (F) and past (P) regions using the techniques a la Boulware and a consistent scheme of Green's functions in all regions is exhibited. (author)

  18. The Fixed-Point Theory of Strictly Causal Functions

    Science.gov (United States)

    2013-06-09

    functions were defined to be the functions that are strictly contracting with respect to the Cantor metric (also called the Baire distance) on signals...of Lecture Notes in Computer Science, pages 447–484. Springer Berlin / Heidelberg, 1992. [36] George Markowsky. Chain-complete posets and directed...Journal of Logic Programming, 42(2):59–70, 2000. [52] George M. Reed and A. William Roscoe. A timed model for communicating sequential processes. In Laurent

  19. Green's functions for spin half field theory in Rindler space

    Energy Technology Data Exchange (ETDEWEB)

    Iyer, B R; Kumar, Arvind [Birla Inst. of Tech., Ranchi (India). Dept. of Physics

    1977-11-01

    The solutions of Dirac equation in different regions of the complete extension of Rindler space are obtained near the event horizons and in the asymptotic limits. Continuity of these solutions across the event horizons is established. The Green's functions are written down in the two casually disconnected regions, continued in the future (F) and past (P) regions using the techniques a la Boulware and a consistent scheme of Green's functions in all regions is exhibited.

  20. A novel fluorescent array for mercury (II) ion in aqueous solution with functionalized cadmium selenide nanoclusters

    International Nuclear Information System (INIS)

    Chen Jinlong; Gao Yingchun; Xu, ZhiBing; Wu, GenHua; Chen, YouCun; Zhu, ChangQing

    2006-01-01

    Mono-disperse CdSe nanoclusters have been prepared facilely and functionalized with L-cysteine through two steps by using safe and low cost substances. They are water-soluble and biocompatible. Especially these functionalized quantum dots can be stably soluble in water more than for 30 days, and the intensity of fluorescence and absorbance was decreased less than 15% of fresh prepared CdSe colloids. These functionalized CdSe QDs exhibited strong specific affinity for mercury (II) through QDs interface functional groups. Based on the quenching of fluorescence signals of functionalized CdSe QDs at 530 nm and no obvious wavelength shift or no new emission band in present of Hg (II) at pH 7.75 of phosphate buffer solution, a simple, rapid and specific array for Hg (II) was proposed. In comparison with conventional organic fluorophores, these nanoparticles are brighter, more stable against photobleaching, and do not suffer from blinking. Under optimum conditions, the response of linearly proportional to the concentration of Hg (II) between 0 and 2.0 x 10 -6 mol L -1 , and the limit of detection is 6.0 x 10 -9 mol L -1 . The relative standard deviation of six replicate measurements is 1.8% for 1.0 x 10 -7 mol L -1 Hg (II). The mechanism of reaction is also discussed. The proposed method was successfully applied for Hg (II) detection in four real samples with a satisfactory result that was obtained by cold vapor atomic fluorescence spectrometry (CV-AFS)