WorldWideScience

Sample records for nuclear density functional

  1. Minimal nuclear energy density functional

    Science.gov (United States)

    Bulgac, Aurel; Forbes, Michael McNeil; Jin, Shi; Perez, Rodrigo Navarro; Schunck, Nicolas

    2018-04-01

    We present a minimal nuclear energy density functional (NEDF) called "SeaLL1" that has the smallest number of possible phenomenological parameters to date. SeaLL1 is defined by seven significant phenomenological parameters, each related to a specific nuclear property. It describes the nuclear masses of even-even nuclei with a mean energy error of 0.97 MeV and a standard deviation of 1.46 MeV , two-neutron and two-proton separation energies with rms errors of 0.69 MeV and 0.59 MeV respectively, and the charge radii of 345 even-even nuclei with a mean error ɛr=0.022 fm and a standard deviation σr=0.025 fm . SeaLL1 incorporates constraints on the equation of state (EoS) of pure neutron matter from quantum Monte Carlo calculations with chiral effective field theory two-body (NN ) interactions at the next-to-next-to-next-to leading order (N3LO) level and three-body (NNN ) interactions at the next-to-next-to leading order (N2LO) level. Two of the seven parameters are related to the saturation density and the energy per particle of the homogeneous symmetric nuclear matter, one is related to the nuclear surface tension, two are related to the symmetry energy and its density dependence, one is related to the strength of the spin-orbit interaction, and one is the coupling constant of the pairing interaction. We identify additional phenomenological parameters that have little effect on ground-state properties but can be used to fine-tune features such as the Thomas-Reiche-Kuhn sum rule, the excitation energy of the giant dipole and Gamow-Teller resonances, the static dipole electric polarizability, and the neutron skin thickness.

  2. Relativistic density functional for nuclear structure

    CERN Document Server

    2016-01-01

    This book aims to provide a detailed introduction to the state-of-the-art covariant density functional theory, which follows the Lorentz invariance from the very beginning and is able to describe nuclear many-body quantum systems microscopically and self-consistently. Covariant density functional theory was introduced in nuclear physics in the 1970s and has since been developed and used to describe the diversity of nuclear properties and phenomena with great success. In order to provide an advanced and updated textbook of covariant density functional theory for graduate students and nuclear physics researchers, this book summarizes the enormous amount of material that has accumulated in the field of covariant density functional theory over the last few decades as well as the latest developments in this area. Moreover, the book contains enough details for readers to follow the formalism and theoretical results, and provides exhaustive references to explore the research literature.

  3. Universal Nuclear Energy Density Functional

    Energy Technology Data Exchange (ETDEWEB)

    Carlson, Joseph; Furnstahl, Richard; Horoi, Mihai; Lusk, Rusty; Nazarewicz, Witold; Ng, Esmond; Thompson, Ian; Vary, James

    2012-12-01

    An understanding of the properties of atomic nuclei is crucial for a complete nuclear theory, for element formation, for properties of stars, and for present and future energy and defense applications. During the period of Dec. 1 2006 – Jun. 30, 2012, the UNEDF collaboration carried out a comprehensive study of all nuclei, based on the most accurate knowledge of the strong nuclear interaction, the most reliable theoretical approaches, the most advanced algorithms, and extensive computational resources, with a view towards scaling to the petaflop platforms and beyond. Until recently such an undertaking was hard to imagine, and even at the present time such an ambitious endeavor would be far beyond what a single researcher or a traditional research group could carry out.

  4. Building a universal nuclear energy density functional

    International Nuclear Information System (INIS)

    Bertsch, G F

    2007-01-01

    This talk describes a new project in SciDAC II in the area of low-energy nuclear physics. The motivation and goals of the SciDAC are presented as well as an outline of the theoretical and computational methodology that will be employed. An important motivation is to have more accurate and reliable predictions of nuclear properties including their binding energies and low-energy reaction rates. The theoretical basis is provided by density functional theory, which the only available theory that can be systematically applied to all nuclei. However, other methodologies based on wave function methods are needed to refine the functionals and to make applications to dynamic processes

  5. 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.)

  6. 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.)

  7. Density dependence of the nuclear energy-density functional

    Science.gov (United States)

    Papakonstantinou, Panagiota; Park, Tae-Sun; Lim, Yeunhwan; Hyun, Chang Ho

    2018-01-01

    Background: The explicit density dependence in the coupling coefficients entering the nonrelativistic nuclear energy-density functional (EDF) is understood to encode effects of three-nucleon forces and dynamical correlations. The necessity for the density-dependent coupling coefficients to assume the form of a preferably small fractional power of the density ρ is empirical and the power is often chosen arbitrarily. Consequently, precision-oriented parametrizations risk overfitting in the regime of saturation and extrapolations in dilute or dense matter may lose predictive power. Purpose: Beginning with the observation that the Fermi momentum kF, i.e., the cubic root of the density, is a key variable in the description of Fermi systems, we first wish to examine if a power hierarchy in a kF expansion can be inferred from the properties of homogeneous matter in a domain of densities, which is relevant for nuclear structure and neutron stars. For subsequent applications we want to determine a functional that is of good quality but not overtrained. Method: For the EDF, we fit systematically polynomial and other functions of ρ1 /3 to existing microscopic, variational calculations of the energy of symmetric and pure neutron matter (pseudodata) and analyze the behavior of the fits. We select a form and a set of parameters, which we found robust, and examine the parameters' naturalness and the quality of resulting extrapolations. Results: A statistical analysis confirms that low-order terms such as ρ1 /3 and ρ2 /3 are the most relevant ones in the nuclear EDF beyond lowest order. It also hints at a different power hierarchy for symmetric vs. pure neutron matter, supporting the need for more than one density-dependent term in nonrelativistic EDFs. The functional we propose easily accommodates known or adopted properties of nuclear matter near saturation. More importantly, upon extrapolation to dilute or asymmetric matter, it reproduces a range of existing microscopic

  8. Building a Universal Nuclear Energy Density Functional

    Energy Technology Data Exchange (ETDEWEB)

    Carlson, Joe A. [Michigan State Univ., East Lansing, MI (United States); Furnstahl, Dick; Horoi, Mihai; Lust, Rusty; Nazaewicc, Witek; Ng, Esmond; Thompson, Ian; Vary, James

    2012-12-30

    During the period of Dec. 1 2006 – Jun. 30, 2012, the UNEDF collaboration carried out a comprehensive study of all nuclei, based on the most accurate knowledge of the strong nuclear interaction, the most reliable theoretical approaches, the most advanced algorithms, and extensive computational resources, with a view towards scaling to the petaflop platforms and beyond. The long-term vision initiated with UNEDF is to arrive at a comprehensive, quantitative, and unified description of nuclei and their reactions, grounded in the fundamental interactions between the constituent nucleons. We seek to replace current phenomenological models of nuclear structure and reactions with a well-founded microscopic theory that delivers maximum predictive power with well-quantified uncertainties. Specifically, the mission of this project has been three-fold: First, to find an optimal energy density functional (EDF) using all our knowledge of the nucleonic Hamiltonian and basic nuclear properties; Second, to apply the EDF theory and its extensions to validate the functional using all the available relevant nuclear structure and reaction data; Third, to apply the validated theory to properties of interest that cannot be measured, in particular the properties needed for reaction theory.

  9. Relations among several nuclear and electronic density functional reactivity indexes

    Science.gov (United States)

    Torrent-Sucarrat, Miquel; Luis, Josep M.; Duran, Miquel; Toro-Labbé, Alejandro; Solà, Miquel

    2003-11-01

    An expansion of the energy functional in terms of the total number of electrons and the normal coordinates within the canonical ensemble is presented. A comparison of this expansion with the expansion of the energy in terms of the total number of electrons and the external potential leads to new relations among common density functional reactivity descriptors. The formulas obtained provide explicit links between important quantities related to the chemical reactivity of a system. In particular, the relation between the nuclear and the electronic Fukui functions is recovered. The connection between the derivatives of the electronic energy and the nuclear repulsion energy with respect to the external potential offers a proof for the "Quantum Chemical le Chatelier Principle." Finally, the nuclear linear response function is defined and the relation of this function with the electronic linear response function is given.

  10. KIDS Nuclear Energy Density Functional: 1st Application in Nuclei

    Science.gov (United States)

    Gil, Hana; Papakonstantinou, Panagiota; Hyun, Chang Ho; Oh, Yongseok

    We apply the KIDS (Korea: IBS-Daegu-Sungkyunkwan) nuclear energy density functional model, which is based on the Fermi momentum expansion, to the study of properties of lj-closed nuclei. The parameters of the model are determined by the nuclear properties at the saturation density and theoretical calculations on pure neutron matter. For applying the model to the study of nuclei, we rely on the Skyrme force model, where the Skyrme force parameters are determined through the KIDS energy density functional. Solving Hartree-Fock equations, we obtain the energies per particle and charge radii of closed magic nuclei, namely, 16O, 28O, 40Ca, 48Ca, 60Ca, 90Zr, 132Sn, and 208Pb. The results are compared with the observed data and further improvement of the model is shortly mentioned.

  11. SURFACE SYMMETRY ENERGY OF NUCLEAR ENERGY DENSITY FUNCTIONALS

    Energy Technology Data Exchange (ETDEWEB)

    Nikolov, N; Schunck, N; Nazarewicz, W; Bender, M; Pei, J

    2010-12-20

    We study the bulk deformation properties of the Skyrme nuclear energy density functionals. Following simple arguments based on the leptodermous expansion and liquid drop model, we apply the nuclear density functional theory to assess the role of the surface symmetry energy in nuclei. To this end, we validate the commonly used functional parametrizations against the data on excitation energies of superdeformed band-heads in Hg and Pb isotopes, and fission isomers in actinide nuclei. After subtracting shell effects, the results of our self-consistent calculations are consistent with macroscopic arguments and indicate that experimental data on strongly deformed configurations in neutron-rich nuclei are essential for optimizing future nuclear energy density functionals. The resulting survey provides a useful benchmark for further theoretical improvements. Unlike in nuclei close to the stability valley, whose macroscopic deformability hangs on the balance of surface and Coulomb terms, the deformability of neutron-rich nuclei strongly depends on the surface-symmetry energy; hence, its proper determination is crucial for the stability of deformed phases of the neutron-rich matter and description of fission rates for r-process nucleosynthesis.

  12. Building a universal nuclear energy density functional (UNEDF)

    Energy Technology Data Exchange (ETDEWEB)

    Nazarewicz, Witold [Univ. of Tennessee, Knoxville, TN (United States)

    2012-07-01

    The long-term vision initiated with UNEDF is to arrive at a comprehensive, quantitative, and unified description of nuclei and their reactions, grounded in the fundamental interactions between the constituent nucleons. We seek to replace current phenomenological models of nuclear structure and reactions with a well-founded microscopic theory that delivers maximum predictive power with well-quantified uncertainties. Specifically, the mission of this project has been three-fold: First, to find an optimal energy density functional (EDF) using all our knowledge of the nucleonic Hamiltonian and basic nuclear properties. Second, to apply the EDF theory and its extensions to validate the functional using all the available relevant nuclear structure and reaction data. Third, to apply the validated theory to properties of interest that cannot be measured, in particular the properties needed for reaction theory.

  13. Building A Universal Nuclear Energy Density Functional (UNEDF)

    Energy Technology Data Exchange (ETDEWEB)

    Carlson, Joe [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Furnstahl, Dick [The Ohio State Univ., Columbus, OH (United States); Horoi, Mihai [Central Michigan Univ., Mount Pleasant, MI (United States); Lusk, Rusty [Argonne National Lab. (ANL), Argonne, IL (United States); Nazarewicz, Witek [Univ. of Tennessee, Knoxville, TN (United States); Ng, Esmond [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Thompson, Ian [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Vary, James [Iowa State Univ., Ames, IA (United States)

    2012-09-30

    During the period of Dec. 1 2006 - Jun. 30, 2012, the UNEDF collaboration carried out a comprehensive study of all nuclei, based on the most accurate knowledge of the strong nuclear interaction, the most reliable theoretical approaches, the most advanced algorithms, and extensive computational resources, with a view towards scaling to the petaflop platforms and beyond. The long-term vision initiated with UNEDF is to arrive at a comprehensive, quantitative, and unified description of nuclei and their reactions, grounded in the fundamental interactions between the constituent nucleons. We seek to replace current phenomenological models of nuclear structure and reactions with a well-founded microscopic theory that delivers maximum predictive power with well-quantified uncertainties. Specifically, the mission of this project has been three-fold: first, to find an optimal energy density functional (EDF) using all our knowledge of the nucleonic Hamiltonian and basic nuclear properties; second, to apply the EDF theory and its extensions to validate the functional using all the available relevant nuclear structure and reaction data; third, to apply the validated theory to properties of interest that cannot be measured, in particular the properties needed for reaction theory. The main physics areas of UNEDF, defined at the beginning of the project, were: ab initio structure; ab initio functionals; DFT applications; DFT extensions; reactions.

  14. Central depression in nucleonic densities: Trend analysis in the nuclear density functional theory approach

    Science.gov (United States)

    Schuetrumpf, B.; Nazarewicz, W.; Reinhard, P.-G.

    2017-08-01

    Background: The central depression of nucleonic density, i.e., a reduction of density in the nuclear interior, has been attributed to many factors. For instance, bubble structures in superheavy nuclei are believed to be due to the electrostatic repulsion. In light nuclei, the mechanism behind the density reduction in the interior has been discussed in terms of shell effects associated with occupations of s orbits. Purpose: The main objective of this work is to reveal mechanisms behind the formation of central depression in nucleonic densities in light and heavy nuclei. To this end, we introduce several measures of the internal nucleonic density. Through the statistical analysis, we study the information content of these measures with respect to nuclear matter properties. Method: We apply nuclear density functional theory with Skyrme functionals. Using the statistical tools of linear least square regression, we inspect correlations between various measures of central depression and model parameters, including nuclear matter properties. We study bivariate correlations with selected quantities as well as multiple correlations with groups of parameters. Detailed correlation analysis is carried out for 34Si for which a bubble structure has been reported recently, 48Ca, and N =82 , 126, and 184 isotonic chains. Results: We show that the central depression in medium-mass nuclei is very sensitive to shell effects, whereas for superheavy systems it is firmly driven by the electrostatic repulsion. An appreciable semibubble structure in proton density is predicted for 294Og, which is currently the heaviest nucleus known experimentally. Conclusion: Our correlation analysis reveals that the central density indicators in nuclei below 208Pb carry little information on parameters of nuclear matter; they are predominantly driven by shell structure. On the other hand, in the superheavy nuclei there exists a clear relationship between the central nucleonic density and symmetry energy.

  15. Non-empirical energy density functional for the nuclear structure

    International Nuclear Information System (INIS)

    Rot ival, V.

    2008-09-01

    The energy density functional (EDF) formalism is the tool of choice for large-scale low-energy nuclear structure calculations both for stable experimentally known nuclei whose properties are accurately reproduced and systems that are only theoretically predicted. We highlight in the present dissertation the capability of EDF methods to tackle exotic phenomena appearing at the very limits of stability, that is the formation of nuclear halos. We devise a new quantitative and model-independent method that characterizes the existence and properties of halos in medium- to heavy-mass nuclei, and quantifies the impact of pairing correlations and the choice of the energy functional on the formation of such systems. These results are found to be limited by the predictive power of currently-used EDFs that rely on fitting to known experimental data. In the second part of this dissertation, we initiate the construction of non-empirical EDFs that make use of the new paradigm for vacuum nucleon-nucleon interactions set by so-called low-momentum interactions generated through the application of renormalization group techniques. These soft-core vacuum potentials are used as a step-stone of a long-term strategy which connects modern many-body techniques and EDF methods. We provide guidelines for designing several non-empirical models that include in-medium many-body effects at various levels of approximation, and can be handled in state-of-the art nuclear structure codes. In the present work, the first step is initiated through the adjustment of an operator representation of low-momentum vacuum interactions using a custom-designed parallel evolutionary algorithm. The first results highlight the possibility to grasp most of the relevant physics for low-energy nuclear structure using this numerically convenient Gaussian vertex. (author)

  16. Nuclear level density and gamma strength function in 64Fe

    Science.gov (United States)

    Smith, M. K.; Spyrou, A.; Ahn, T.; Dombos, A. C.; Liddick, S. N.; Montes, F.; Naqvi, F.; Richman, D.; Schatz, H.; Brown, J.; Childers, K.; Crider, B. P.; Prokop, C. J.; Deleeuw, E.; Deyoung, P. A.; Langer, C.; Lewis, R.; Meisel, Z.; Pereira, J.; Quinn, S. J.; Schmidt, K.; Larsen, A. C.; Guttormsen, M.

    2017-09-01

    The Fe-Cd mass region exhibits enhanced collectivity and an unexpected increased in gamma-decay probability at low energies. These effects could be significant for r-process nucleosynthesis, where masses, beta-decay probabilities, and neutron capture cross sections are among the most important inputs. Neutron capture is notoriously difficult to measure; so the recent development of an indirect technique to constrain neutron-captures far from stability is especially valuable. This is the beta-Oslo method, which allows the extraction of the nuclear level density and gamma-ray strength function to compute neutron-capture cross sections. This work reports on 64Fe, populated via beta-decay of 64Mn at the National Superconducting Cyclotron Laboratory and measured with the 4pi Summing NaI (SuN) total gamma-ray spectrometer.

  17. Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries.

    Science.gov (United States)

    Brorsen, Kurt R; Yang, Yang; Hammes-Schiffer, Sharon

    2017-08-03

    Nuclear quantum effects such as zero point energy play a critical role in computational chemistry and often are included as energetic corrections following geometry optimizations. The nuclear-electronic orbital (NEO) multicomponent density functional theory (DFT) method treats select nuclei, typically protons, quantum mechanically on the same level as the electrons. Electron-proton correlation is highly significant, and inadequate treatments lead to highly overlocalized nuclear densities. A recently developed electron-proton correlation functional, epc17, has been shown to provide accurate nuclear densities for molecular systems. Herein, the NEO-DFT/epc17 method is used to compute the proton affinities for a set of molecules and to examine the role of nuclear quantum effects on the equilibrium geometry of FHF - . The agreement of the computed results with experimental and benchmark values demonstrates the promise of this approach for including nuclear quantum effects in calculations of proton affinities, pK a 's, optimized geometries, and reaction paths.

  18. Nuclear energy density functional from chiral pion-nucleon dynamics revisited

    OpenAIRE

    Kaiser, N.; Weise, W.

    2009-01-01

    We use a recently improved density-matrix expansion to calculate the nuclear energy density functional in the framework of in-medium chiral perturbation theory. Our calculation treats systematically the effects from $1\\pi$-exchange, iterated $1\\pi$-exchange, and irreducible $2\\pi$-exchange with intermediate $\\Delta$-isobar excitations, including Pauli-blocking corrections up to three-loop order. We find that the effective nucleon mass $M^*(\\rho)$ entering the energy density functional is iden...

  19. 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

  20. Nuclear level density

    International Nuclear Information System (INIS)

    Cardoso Junior, J.L.

    1982-10-01

    Experimental data show that the number of nuclear states increases rapidly with increasing excitation energy. The properties of highly excited nuclei are important for many nuclear reactions, mainly those that go via processes of the compound nucleus type. In this case, it is sufficient to know the statistical properties of the nuclear levels. First of them is the function of nuclear levels density. Several theoretical models which describe the level density are presented. The statistical mechanics and a quantum mechanics formalisms as well as semi-empirical results are analysed and discussed. (Author) [pt

  1. Modeling nuclear weak-interaction processes with relativistic energy density functionals

    International Nuclear Information System (INIS)

    Paar, N.; Marketin, T.; Vale, D.; Vretenar, D.

    2015-01-01

    Relativistic energy density functionals have become a standard framework for nuclear structure studies of ground state properties and collective excitations over the entire nuclide chart. In this paper, we review recent developments in modeling nuclear weak-interaction processes: Charge-exchange excitations and the role of isoscalar proton–neutron pairing, charged-current neutrino–nucleus reactions relevant for supernova evolution and neutrino detectors and calculation of β-decay rates for r-process nucleosynthesis. (author)

  2. Nuclear reactivity indices in the context of spin polarized density functional theory

    International Nuclear Information System (INIS)

    Cardenas, Carlos; Lamsabhi, Al Mokhtar; Fuentealba, Patricio

    2006-01-01

    In this work, the nuclear reactivity indices of density functional theory have been generalized to the spin polarized case and their relationship to electron spin polarized indices has been established. In particular, the spin polarized version of the nuclear Fukui function has been proposed and a finite difference approximation has been used to evaluate it. Applications to a series of triatomic molecules demonstrate the ability of the new functions to predict the geometrical changes due to a change in the spin multiplicity. The main equations in the different ensembles have also been presented

  3. Experimental nuclear level densities and γ-ray strength functions in Sc and V isotopes

    International Nuclear Information System (INIS)

    Larsen, A. C.; Guttormsen, M.; Ingebretsen, F.; Messelt, S.; Rekstad, J.; Siem, S.; Syed, N. U. H.; Chankova, R.; Loennroth, T.; Schiller, A.; Voinov, A.

    2008-01-01

    The nuclear physics group at the Oslo Cyclotron Laboratory has developed a method to extract nuclear level density and γ-ray strength function from first-generation γ-ray spectra. This method is applied on the nuclei 44,45 Sc and 50,51 V in this work. The experimental level densities of 44,45 Sc are compared to calculated level densities using a microscopic model based on BCS quasiparticles within the Nilsson level scheme. The γ-ray strength functions are also compared to theoretical expectations, showing an unexpected enhancement of the γ-ray strength for low γ energies (E γ ≤3 MeV) in all the isotopes studied here. The physical origin of this enhancement is not yet understood

  4. MADNESS applied to density functional theory in chemistry and nuclear physics

    International Nuclear Information System (INIS)

    Fann, G I; Harrison, R J; Beylkin, G; Jia, J; Hartman-Baker, R; Shelton, W A; Sugiki, S

    2007-01-01

    We describe some recent mathematical results in constructing computational methods that lead to the development of fast and accurate multiresolution numerical methods for solving quantum chemistry and nuclear physics problems based on Density Functional Theory (DFT). Using low separation rank representations of functions and operators in conjunction with representations in multiwavelet bases, we developed a multiscale solution method for integral and differential equations and integral transforms. The Poisson equation, the Schrodinger equation, and the projector on the divergence free functions provide important examples with a wide range of applications in computational chemistry, nuclear physics, computational electromagnetic and fluid dynamics. We have implemented this approach along with adaptive representations of operators and functions in the multiwavelet basis and low separation rank (LSR) approximation of operators and functions. These methods have been realized and implemented in a software package called Multiresolution Adaptive Numerical Evaluation for Scientific Simulation (MADNESS)

  5. Nuclear energy density functional from chiral pion-nucleon dynamics revisited

    Science.gov (United States)

    Kaiser, N.; Weise, W.

    2010-05-01

    We use a recently improved density-matrix expansion to calculate the nuclear energy density functional in the framework of in-medium chiral perturbation theory. Our calculation treats systematically the effects from 1 π-exchange, iterated 1 π-exchange, and irreducible 2 π-exchange with intermediate Δ-isobar excitations, including Pauli-blocking corrections up to three-loop order. We find that the effective nucleon mass M(ρ) entering the energy density functional is identical to the one of Fermi-liquid theory when employing the improved density-matrix expansion. The strength F(ρ) of the ( surface-term as provided by the pion-exchange dynamics is in good agreement with that of phenomenological Skyrme forces in the density region ρ/2short-range spin-orbit interaction. The strength function F(ρ) multiplying the square of the spin-orbit density comes out much larger than in phenomenological Skyrme forces and it has a pronounced density dependence.

  6. Nuclear giant resonances in coordinate space. A semiclassical density functional approach

    International Nuclear Information System (INIS)

    Gleissl, P.; Brack, M.; Meyer, J.; Quentin, P.

    1987-01-01

    We discuss the semiclassical description of nuclear giant resonances (GR) using a realistic Skyrme force (SkM*) and complete ETF density functionals. We present monopole (0 + ) eigenmodes of isoscalar (I=0) and isovector (I=1) type, which are in good agreement with experiment, and the corresponding m 1 and m 3 sum rules. We also present the temperature dependence of some typical GR energies (0 + , I=0,1; 1 - , I=1; 2 + , I=0) in 208 Pb

  7. Microscopic and Beyond-Mean-Field Constraints for a New Generation of Nuclear Energy Density Functionals

    International Nuclear Information System (INIS)

    Lesinski, Th.

    2008-09-01

    Nuclear structure is subject to a major renewal linked with the development of radioactive ion beams (such as the SPIRAL 1 and 2 beams at GANIL). Mean-field and density-functional methods are among the best suited for studying nuclei produced at such facilities. The present work aims at demonstrating how existing functionals can be improved so as to exhibit a better predictive power in little-explored regions of the nuclear chart. We propose a better description of the isospin-dependence of the effective interaction, and examine the relevance of adding a tensor coupling. We also show how a new generation of functionals can be better constrained by considering results obtained beyond the mean-field approximation. Finally, we attempt establishing a link with the bare nucleon-nucleon potential for the description of pairing, thus participating in the construction of a non-empirical functional. (author)

  8. Hyperfine electron-nuclear interactions in the frame of the Density Functional and of the Density Matrix Methods

    International Nuclear Information System (INIS)

    Pavlov, R.L.; Pavlov, L.I.; Raychev, P.P.; Garistov, V.P.; Dimitrova-Ivanovich, M.

    2002-01-01

    The matrix elements and expectation values of the hyperfine interaction operators are presented in a form suitable for numerical implementation in density matrix methods. The electron-nuclear spin-spin (dipolar and contact) interactions are considered, as well as the interaction between nuclear spin and electron-orbital motions. These interactions from the effective Breit-Pauli Hamiltonian determine the hyperfine structure in ESR spectra and contribute to chemical shifts in NMR. Applying the Wigner-Eckart theorem in the irreducible tensor-operator technique and the spin-space separation scheme, the matrix elements and expectation values of these relativistic corrections are expressed in analytical form. The final results are presented as products, or sums of products, of factors determined by the spin and (or) angular momentum symmetry and a spatial part determined by the action of the symmetrized tensor-operators on the normalized matrix or function of the spin or charge distribution.

  9. Building a Universal Nuclear Energy Density Functional (UNEDF): SciDAC-2 Project

    Energy Technology Data Exchange (ETDEWEB)

    Carlson, Joe; Furnstahl, Dick; Lusk, Rusty; Nazarewicz, Witek; Ng, Esmond; Thompson, Ian; Vary, James

    2012-06-30

    An understanding of the properties of atomic nuclei is crucial for a complete nuclear theory, for element formation, for properties of stars, and for present and future energy and defense applications. During the period of Dec. 1, 2006 - Jun. 30, 2012, the UNEDF collaboration carried out a comprehensive study of all nuclei based on the most accurate knowledge of the strong nuclear interaction, the most reliable theoretical approaches, the most advanced algorithms, and extensive computational resources, with a view towards scaling to the petaflop platforms and beyond. The long-term vision initiated with UNEDF is to arrive at a comprehensive, quantitative, and unified description of nuclei and their reactions, grounded in the fundamental interactions between the constituent nucleons. We seek to replace current phenomenological models of nuclear structure and reactions with a well-founded microscopic theory that delivers maximum predictive power with well-quantified uncertainties. Specifically, the mission of this project has been three-fold: first, to find an optimal energy density functional (EDF) using all our knowledge of the nucleonic Hamiltonian and basic nuclear properties; second, to apply the EDF theory and its extensions to validate the functional using all the available relevant nuclear structure and reaction data; and third, to apply the validated theory to properties of interest that cannot be measured, in particular the properties needed for reaction theory.

  10. Nuclear Level Densities

    International Nuclear Information System (INIS)

    Grimes, S.M.

    2005-01-01

    Recent research in the area of nuclear level densities is reviewed. The current interest in nuclear astrophysics and in structure of nuclei off of the line of stability has led to the development of radioactive beam facilities with larger machines currently being planned. Nuclear level densities for the systems used to produce the radioactive beams influence substantially the production rates of these beams. The modification of level-density parameters near the drip lines would also affect nucleosynthesis rates and abundances

  11. Towards the improvement of spin-isospin properties in nuclear energy density functionals

    International Nuclear Information System (INIS)

    Roca-Maza, X.; Colò, G.; Liang, H. Z.; Sagawa, H.; Meng, J.; Ring, P.; Zhao, P. W.

    2016-01-01

    We address the problem of improving existing nuclear Energy Density Functionals (EDFs) in the spin-isospin channel. For that, we propose two different ways. The first one is to carefully take into account in the fitting protocol some of the key ground state properties for an accurate description of the most studied spin-isospin resonances: the Gamow-Teller Resonance (GTR) [1]. The second consists in providing a strategy to build local covariant EDF keeping the main features from their non-local counterparts [2]. The RHF model based on a Lagrangian where heavy mesons carry the nuclear effective interaction have been shown to be successful in the description of spin-isospin resonances [3]. (paper)

  12. Power probability density function control and performance assessment of a nuclear research reactor

    International Nuclear Information System (INIS)

    Abharian, Amir Esmaeili; Fadaei, Amir Hosein

    2014-01-01

    Highlights: • In this paper, the performance assessment of static PDF control system is discussed. • The reactor PDF model is set up based on the B-spline functions. • Acquaints of Nu, and Th-h. equations solve concurrently by reformed Hansen’s method. • A principle of performance assessment is put forward for the PDF of the NR control. - Abstract: One of the main issues in controlling a system is to keep track of the conditions of the system function. The performance condition of the system should be inspected continuously, to keep the system in reliable working condition. In this study, the nuclear reactor is considered as a complicated system and a principle of performance assessment is used for analyzing the performance of the power probability density function (PDF) of the nuclear research reactor control. First, the model of the power PDF is set up, then the controller is designed to make the power PDF for tracing the given shape, that make the reactor to be a closed-loop system. The operating data of the closed-loop reactor are used to assess the control performance with the performance assessment criteria. The modeling, controller design and the performance assessment of the power PDF are all applied to the control of Tehran Research Reactor (TRR) power in a nuclear process. In this paper, the performance assessment of the static PDF control system is discussed, the efficacy and efficiency of the proposed method are investigated, and finally its reliability is proven

  13. Uncertainty quantification for nuclear density functional theory and information content of new measurements.

    Science.gov (United States)

    McDonnell, J D; Schunck, N; Higdon, D; Sarich, J; Wild, S M; Nazarewicz, W

    2015-03-27

    Statistical tools of uncertainty quantification can be used to assess the information content of measured observables with respect to present-day theoretical models, to estimate model errors and thereby improve predictive capability, to extrapolate beyond the regions reached by experiment, and to provide meaningful input to applications and planned measurements. To showcase new opportunities offered by such tools, we make a rigorous analysis of theoretical statistical uncertainties in nuclear density functional theory using Bayesian inference methods. By considering the recent mass measurements from the Canadian Penning Trap at Argonne National Laboratory, we demonstrate how the Bayesian analysis and a direct least-squares optimization, combined with high-performance computing, can be used to assess the information content of the new data with respect to a model based on the Skyrme energy density functional approach. Employing the posterior probability distribution computed with a Gaussian process emulator, we apply the Bayesian framework to propagate theoretical statistical uncertainties in predictions of nuclear masses, two-neutron dripline, and fission barriers. Overall, we find that the new mass measurements do not impose a constraint that is strong enough to lead to significant changes in the model parameters. The example discussed in this study sets the stage for quantifying and maximizing the impact of new measurements with respect to current modeling and guiding future experimental efforts, thus enhancing the experiment-theory cycle in the scientific method.

  14. Uncertainty quantification for nuclear density functional theory and information content of new measurements

    Energy Technology Data Exchange (ETDEWEB)

    McDonnell, J. D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Schunck, N. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Higdon, D. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Sarich, J. [Argonne National Lab. (ANL), Argonne, IL (United States); Wild, S. M. [Argonne National Lab. (ANL), Argonne, IL (United States); Nazarewicz, W. [Michigan State Univ., East Lansing, MI (United States); Oak Ridge National Lab., Oak Ridge, TN (United States); Univ. of Warsaw, Warsaw (Poland)

    2015-03-24

    Statistical tools of uncertainty quantification can be used to assess the information content of measured observables with respect to present-day theoretical models, to estimate model errors and thereby improve predictive capability, to extrapolate beyond the regions reached by experiment, and to provide meaningful input to applications and planned measurements. To showcase new opportunities offered by such tools, we make a rigorous analysis of theoretical statistical uncertainties in nuclear density functional theory using Bayesian inference methods. By considering the recent mass measurements from the Canadian Penning Trap at Argonne National Laboratory, we demonstrate how the Bayesian analysis and a direct least-squares optimization, combined with high-performance computing, can be used to assess the information content of the new data with respect to a model based on the Skyrme energy density functional approach. Employing the posterior probability distribution computed with a Gaussian process emulator, we apply the Bayesian framework to propagate theoretical statistical uncertainties in predictions of nuclear masses, two-neutron dripline, and fission barriers. Overall, we find that the new mass measurements do not impose a constraint that is strong enough to lead to significant changes in the model parameters. As a result, the example discussed in this study sets the stage for quantifying and maximizing the impact of new measurements with respect to current modeling and guiding future experimental efforts, thus enhancing the experiment-theory cycle in the scientific method.

  15. Complex-energy approach to sum rules within nuclear density functional theory

    Science.gov (United States)

    Hinohara, Nobuo; Kortelainen, Markus; Nazarewicz, Witold; Olsen, Erik

    2015-04-01

    Background: The linear response of the nucleus to an external field contains unique information about the effective interaction, the correlations governing the behavior of the many-body system, and the properties of its excited states. To characterize the response, it is useful to use its energy-weighted moments, or sum rules. By comparing computed sum rules with experimental values, the information content of the response can be utilized in the optimization process of the nuclear Hamiltonian or the nuclear energy density functional (EDF). But the additional information comes at a price: compared to the ground state, computation of excited states is more demanding. Purpose: To establish an efficient framework to compute energy-weighted sum rules of the response that is adaptable to the optimization of the nuclear EDF and large-scale surveys of collective strength, we have developed a new technique within the complex-energy finite-amplitude method (FAM) based on the quasiparticle random-phase approximation (QRPA). Methods: To compute sum rules, we carry out contour integration of the response function in the complex-energy plane. We benchmark our results against the conventional matrix formulation of the QRPA theory, the Thouless theorem for the energy-weighted sum rule, and the dielectric theorem for the inverse-energy-weighted sum rule. Results: We derive the sum-rule expressions from the contour integration of the complex-energy FAM. We demonstrate that calculated sum-rule values agree with those obtained from the matrix formulation of the QRPA. We also discuss the applicability of both the Thouless theorem about the energy-weighted sum rule and the dielectric theorem for the inverse-energy-weighted sum rule to nuclear density functional theory in cases when the EDF is not based on a Hamiltonian. Conclusions: The proposed sum-rule technique based on the complex-energy FAM is a tool of choice when optimizing effective interactions or energy functionals. The method

  16. 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

  17. Higher-order terms in the nuclear-energy-density functional

    International Nuclear Information System (INIS)

    Carlsson, B. G.; Borucki, M.; Dobaczewski, J.

    2009-01-01

    One of the current projects at the Department of Physics in the University of Jyvaeskylae is to explore more general forms of the Skyrme energy-density functional (EDF). The aim is to find new phenomenological terms which are sensitive to experimental data. In this context we have extended the Skyrme functional by including terms which contain higher orders of derivatives allowing for a better description of finite range effects. This was done by employing an expansion in derivatives in a spherical-tensor formalism [1] motivated by ideas of the density-matrix expansion. The resulting functionals have different number of free parameters depending on the order in derivatives and assumed symmetries, see Fig. 1. The usual Skyrme EDF is obtained as a second order expansion while we keep terms up to sixth order.(author)

  18. On the questions of the nuclear level density and the E1 photon strength functions

    International Nuclear Information System (INIS)

    Mughabghab, S.F.; Dunford, C.L.

    1999-01-01

    New results were derived from average level spacings of neutron resonances for the spin dispersion parameter of the nuclear level density, which demonstrated the influence of shell effects, as well as the interplay of nucleon pairing correlations for nuclei in the mass range from 29 Si to 241 Pu. The volume and surface components of the nuclear level density parameter, as well as the shell-damping factor, were determined as, a v = 0.076 ± 0.009 MeV -1 , a s = 0.180 ± 0.047 MeV -1 , and y 0 = 0.047 ± 0.04 MeV±, respectively. The effective nucleon mass at the Fermi surface is derived as m*/m = 1.09 ± 0.13. New evidence is presented for a dipole-quadrupole interaction term in the primary E1 transitions of average resonance capture data. This evidence is obtained by testing a proposed generalized Landau Fermi liquid model for spherical and deformed nuclei, which includes the effect of the dipole-quadrupole interaction. The Landau-Migdal interaction constant and the effective nucleon mass, are determined as F 0 prime = 1.49 ± 0.08, and m*/m=1.04 ± 0.07, respectively

  19. Nuclear level densities and γ-ray strength functions of 180,181Ta and neutron capture cross sections

    Science.gov (United States)

    Malatji, K. L.; Kheswa, B. V.; Wiedeking, M.; Bello Garrote, F. L.; Brits, C. P.; Bleuel, D. L.; Giacoppo, F.; Görgen, A.; Guttormsen, M.; Hadynska-Klek, K.; Hagen, T. W.; Ingeberg, V. W.; Klintefjord, M.; Larsen, A. C.; Nyhus, H. T.; Renstrøm, T.; Rose, S.; Sahin, E.; Siem, S.; Tveten, G. M.; Zeiser, F.

    2017-09-01

    The γ-ray strength functions and nuclear level densities in the quasi-continuum of 180,181Ta are extracted from particle-γ coincidence events with the Oslo Method, below the Sn. The data were used as input in the TALYS reaction code for calculations of the astrophysical Maxwellian-averaged (n,γ) cross-sections to investigate nucleosynthesis of nature's rarest stable isotope 180Ta.

  20. Nuclear level densities and γ-ray strength functions of 180,181Ta and neutron capture cross sections

    Directory of Open Access Journals (Sweden)

    Malatji K.L.

    2017-01-01

    Full Text Available The γ-ray strength functions and nuclear level densities in the quasi-continuum of 180,181Ta are extracted from particle-γ coincidence events with the Oslo Method, below the Sn. The data were used as input in the TALYS reaction code for calculations of the astrophysical Maxwellian-averaged (n,γ cross-sections to investigate nucleosynthesis of nature's rarest stable isotope 180Ta.

  1. Average Nuclear Level Densities and Radiative Strength Functions in 56,57FE from Primary (Gamma)-Ray Spectra

    International Nuclear Information System (INIS)

    Tavukcu, E.; Becker, J.A.; Bernstein, L.A.; Garrett, P.E.; Guttormsen, M.; Mitchell, G.E.; Rekstad, J.; Schiller, A.; Siem, S.; Voinov, A.; Younes, W.

    2002-01-01

    An experimental primary γ-ray spectrum vs. excitation-energy bin (P(E x , E γ ) matrix) in a light-ion reaction is obtained for 56,57 Fe isotopes using a subtraction method. By factorizing the P(E x , E γ ) matrix according to the Axel-Brink hypothesis the nuclear level density and the radiative strength function (RSF) in 56,57 Fe are extracted simultaneously. A step structure is observed in the level density for both isotopes, and is interpreted as the breaking of Cooper pairs. The RSFs for 56,57 Fe reveal an anomalous enhancement at low γ-ray energies

  2. Laboratory Density Functionals

    OpenAIRE

    Giraud, B. G.

    2007-01-01

    We compare several definitions of the density of a self-bound system, such as a nucleus, in relation with its center-of-mass zero-point motion. A trivial deconvolution relates the internal density to the density defined in the laboratory frame. This result is useful for the practical definition of density functionals.

  3. 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)

  4. Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Zuniga-Gutierrez, Bernardo, E-mail: bzuniga.51@gmail.com [Departamento de Ciencias Computacionales, Universidad de Guadalajara, Blvd. Marcelino García Barragán 1421, C.P. 44430 Guadalajara, Jalisco (Mexico); Camacho-Gonzalez, Monica [Universidad Tecnológica de Tecámac, División A2, Procesos Industriales, Carretera Federal México Pachuca Km 37.5, Col. Sierra Hermosa, C.P. 55740 Tecámac, Estado de México (Mexico); Bendana-Castillo, Alfonso [Universidad Tecnológica de Tecámac, División A3, Tecnologías de la Información y Comunicaciones, Carretera Federal México Pachuca Km 37.5, Col. Sierra Hermosa, C.P. 55740 Tecámac, Estado de México (Mexico); Simon-Bastida, Patricia [Universidad Tecnlógica de Tulancingo, División Electromecánica, Camino a Ahuehuetitla No. 301, Col. Las Presas, C.P. 43642 Tulancingo, Hidalgo (Mexico); Calaminici, Patrizia; Köster, Andreas M. [Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740, México D.F. 07000 (Mexico)

    2015-09-14

    The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H{sup 12}C–{sup 12}CH–DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.

  5. Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory

    International Nuclear Information System (INIS)

    Zuniga-Gutierrez, Bernardo; Camacho-Gonzalez, Monica; Bendana-Castillo, Alfonso; Simon-Bastida, Patricia; Calaminici, Patrizia; Köster, Andreas M.

    2015-01-01

    The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H 12 C– 12 CH–DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated

  6. Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory.

    Science.gov (United States)

    Zuniga-Gutierrez, Bernardo; Camacho-Gonzalez, Monica; Bendana-Castillo, Alfonso; Simon-Bastida, Patricia; Calaminici, Patrizia; Köster, Andreas M

    2015-09-14

    The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H(12)C-(12)CH-DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.

  7. Intrinsic-density functionals

    International Nuclear Information System (INIS)

    Engel, J.

    2007-01-01

    The Hohenberg-Kohn theorem and Kohn-Sham procedure are extended to functionals of the localized intrinsic density of a self-bound system such as a nucleus. After defining the intrinsic-density functional, we modify the usual Kohn-Sham procedure slightly to evaluate the mean-field approximation to the functional, and carefully describe the construction of the leading corrections for a system of fermions in one dimension with a spin-degeneracy equal to the number of particles N. Despite the fact that the corrections are complicated and nonlocal, we are able to construct a local Skyrme-like intrinsic-density functional that, while different from the exact functional, shares with it a minimum value equal to the exact ground-state energy at the exact ground-state intrinsic density, to next-to-leading order in 1/N. We briefly discuss implications for real Skyrme functionals

  8. Fission fragment charge and mass distributions in 239Pu(n ,f ) in the adiabatic nuclear energy density functional theory

    Science.gov (United States)

    Regnier, D.; Dubray, N.; Schunck, N.; Verrière, M.

    2016-05-01

    Background: Accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r process to fuel cycle optimization for nuclear energy. The need for a predictive theory applicable where no data are available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics. Purpose: In this work, we calculate the pre-neutron emission charge and mass distributions of the fission fragments formed in the neutron-induced fission of 239Pu using a microscopic method based on nuclear density functional theory (DFT). Methods: Our theoretical framework is the nuclear energy density functional (EDF) method, where large-amplitude collective motion is treated adiabatically by using the time-dependent generator coordinate method (TDGCM) under the Gaussian overlap approximation (GOA). In practice, the TDGCM is implemented in two steps. First, a series of constrained EDF calculations map the configuration and potential-energy landscape of the fissioning system for a small set of collective variables (in this work, the axial quadrupole and octupole moments of the nucleus). Then, nuclear dynamics is modeled by propagating a collective wave packet on the potential-energy surface. Fission fragment distributions are extracted from the flux of the collective wave packet through the scission line. Results: We find that the main characteristics of the fission charge and mass distributions can be well reproduced by existing energy functionals even in two-dimensional collective spaces. Theory and experiment agree typically within two mass units for the position of the asymmetric peak. As expected, calculations are sensitive to the structure of the initial state and the prescription for the collective inertia. We emphasize that results are also sensitive to the continuity of the collective landscape near scission. Conclusions: Our analysis confirms

  9. Energy–density functional plus quasiparticle–phonon model theory as a powerful tool for nuclear structure and astrophysics

    Energy Technology Data Exchange (ETDEWEB)

    Tsoneva, N., E-mail: Nadia.Tsoneva@theo.physik.uni-giessen.de [Frankfurt Institute for Advanced Studies (FIAS) (Germany); Lenske, H. [Universität Gießen, Institut für Theoretische Physik (Germany)

    2016-11-15

    During the last decade, a theoretical method based on the energy–density functional theory and quasiparticle–phonon model, including up to three-phonon configurations was developed. The main advantages of themethod are that it incorporates a self-consistentmean-field and multi-configuration mixing which are found of crucial importance for systematic investigations of nuclear low-energy excitations, pygmy and giant resonances in an unified way. In particular, the theoretical approach has been proven to be very successful in predictions of new modes of excitations, namely pygmy quadrupole resonance which is also lately experimentally observed. Recently, our microscopically obtained dipole strength functions are implemented in predictions of nucleon-capture reaction rates of astrophysical importance. A comparison to available experimental data is discussed.

  10. 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)

  11. 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.

  12. Building a Universal Nuclear Energy Density Functional (UNEDF). SciDAC-2 Project

    Energy Technology Data Exchange (ETDEWEB)

    Vary, James P. [Iowa State University, Ames, IA (United States); Carlson, Joe; Furnstahl, Dick; Horoi, Mihai; Lusk, Rusty; Nazarewicz, Witek; Ng, Esmond; Thompson, Ian

    2012-09-29

    An understanding of the properties of atomic nuclei is crucial for a complete nuclear theory, for element formation, for properties of stars, and for present and future energy and defense applications. During the period of Dec. 1 2006 – Jun. 30, 2012, the UNEDF collaboration carried out a comprehensive study of all nuclei, based on the most accurate knowledge of the strong nuclear interaction, the most reliable theoretical approaches, the most advanced algorithms, and extensive computational resources, with a view towards scaling to the petaflop platforms and beyond. Until recently such an undertaking was hard to imagine, and even at the present time such an ambitious endeavor would be far beyond what a single researcher or a traditional research group could carry out. The UNEDF SciDAC project has developed several key computational codes and algorithms for reaching the goal of solving the nuclear quantum many-body problem throughout the chart of nuclei. Without such developments, scientific progress would not be possible. In addition the UNEDF SciDAC successfully applied these developments to solve many forefront research problems.

  13. 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...

  14. Density-Functional formalism

    International Nuclear Information System (INIS)

    Szasz, L.; Berrios-Pagan, I.; McGinn, G.

    1975-01-01

    A new Density-Functional formula is constructed for atoms. The kinetic energy of the electron is divided into two parts: the kinetic self-energy and the orthogonalization energy. Calculations were made for the total energies of neutral atoms, positive ions and for the He isoelectronic series. For neutral atoms the results match the Hartree-Fock energies within 1% for atoms with N 36 the results generally match the HF energies within 0.1%. For positive ions the results are fair; for the molecular applications a simplified model is developed in which the kinetic energy consists of the Weizsaecker term plus the Fermi energy reduced by a continuous function. (orig.) [de

  15. Development of nuclear density and moisture gauges

    International Nuclear Information System (INIS)

    Zhu Huaian; Zhu Dichen; Jiang Yulan; Yin Xiling; Li Jianwen; Cheng Jianbing; Yan Haiqing

    1993-01-01

    The model MT5012 nuclear density and moisture gauge is an advanced portable meter to inspect the compactness of a highway roadbed and pavement foundation. It has perfect functions and the advantage of quickness, accuracy and non-destruction. It is also applicable to civil engineering, such as railway, airport and embankment. The model MT5022 nuclear density and moisture gauge is a mobile meter for continuous inspection and control of the compactness of a highway and pavement foundation. It can be installed on road roller, wheelbarrow and other traffic machines while working, and is more efficient than the portable ones

  16. Microscopically Based Nuclear Energy Functionals

    International Nuclear Information System (INIS)

    Bogner, S. K.

    2009-01-01

    A major goal of the SciDAC project 'Building a Universal Nuclear Energy Density Functional' is to develop next-generation nuclear energy density functionals that give controlled extrapolations away from stability with improved performance across the mass table. One strategy is to identify missing physics in phenomenological Skyrme functionals based on our understanding of the underlying internucleon interactions and microscopic many-body theory. In this contribution, I describe ongoing efforts to use the density matrix expansion of Negele and Vautherin to incorporate missing finite-range effects from the underlying two- and three-nucleon interactions into phenomenological Skyrme functionals.

  17. Analytical total reaction cross-section calculations via Fermi-type functions. I. Fermi-step nuclear densities

    International Nuclear Information System (INIS)

    Abul-Magd, A.Y.; Talib aly al Hinai, M.

    2000-01-01

    In the framework of Glauber's multiple scattering theory we propose a closed form expression for the total nucleus-nucleus reaction cross-section. We adopt the Gaussian and the two-parameter Fermi step radial shapes to describe the nuclear density distributions of the projectile and the target, respectively. The present formula is used to study different systems over a wide energy range including low energy reactions, where the role of the Coulomb repulsion is taken into account. The present predictions reasonably reproduce experiment

  18. Four-Component Relativistic Density-Functional Theory Calculations of Nuclear Spin-Rotation Constants: Relativistic Effects in p-Block Hydrides.

    Science.gov (United States)

    Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena; Demissie, Taye B; Ruud, Kenneth

    2015-08-11

    We present an implementation of the nuclear spin-rotation (SR) constants based on the relativistic four-component Dirac-Coulomb Hamiltonian. This formalism has been implemented in the framework of the Hartree-Fock and Kohn-Sham theory, allowing assessment of both pure and hybrid exchange-correlation functionals. In the density-functional theory (DFT) implementation of the response equations, a noncollinear generalized gradient approximation (GGA) has been used. The present approach enforces a restricted kinetic balance condition for the small-component basis at the integral level, leading to very efficient calculations of the property. We apply the methodology to study relativistic effects on the spin-rotation constants by performing calculations on XHn (n = 1-4) for all elements X in the p-block of the periodic table and comparing the effects of relativity on the nuclear SR tensors to that observed for the nuclear magnetic shielding tensors. Correlation effects as described by the density-functional theory are shown to be significant for the spin-rotation constants, whereas the differences between the use of GGA and hybrid density functionals are much smaller. Our calculated relativistic spin-rotation constants at the DFT level of theory are only in fair agreement with available experimental data. It is shown that the scaling of the relativistic effects for the spin-rotation constants (varying between Z(3.8) and Z(4.5)) is as strong as for the chemical shieldings but with a much smaller prefactor.

  19. Determination of the nuclear level densities and radiative strength function for 43 nuclei in the mass interval 28≤A≤200

    Science.gov (United States)

    Knezevic, David; Jovancevic, Nikola; Sukhovoj, Anatoly M.; Mitsyna, Ludmila V.; Krmar, Miodrag; Cong, Vu D.; Hambsch, Franz-Josef; Oberstedt, Stephan; Revay, Zsolt; Stieghorst, Christian; Dragic, Aleksandar

    2018-03-01

    The determination of nuclear level densities and radiative strength functions is one of the most important tasks in low-energy nuclear physics. Accurate experimental values of these parameters are critical for the study of the fundamental properties of nuclear structure. The step-like structure in the dependence of the level densities p on the excitation energy of nuclei Eex is observed in the two-step gamma cascade measurements for nuclei in the 28 ≤ A ≤ 200 mass region. This characteristic structure can be explained only if a co-existence of quasi-particles and phonons, as well as their interaction in a nucleus, are taken into account in the process of gamma-decay. Here we present a new improvement to the Dubna practical model for the determination of nuclear level densities and radiative strength functions. The new practical model guarantees a good description of the available intensities of the two step gamma cascades, comparable to the experimental data accuracy.

  20. Nuclear correlations and structure functions

    International Nuclear Information System (INIS)

    Hu Guoju; Irvine, J.M.

    1989-01-01

    It is argued that the search for a mass number dependence of the nuclear structure function per nucleon is profitably directed to the region of Bjorken scaling variable x > 1. We show that in the convolution model of the nuclear structure function the nuclear momentum distribution and energy spectrum generated by cluster expansion techniques, here realised in the correlated basis function method, invoking tensor correlations and short-range density-dependent repulsions adequately describes the structure function for 12 C in the region x > 1. The results of structure functions for a number of light-, medium- and heavy-mass nuclei are presented. (author)

  1. Review of non-nuclear density gauges as possible replacements for ITD's nuclear density gauges.

    Science.gov (United States)

    2015-01-01

    This report examines the possibility of replacing nuclear density gauges (NDGs) with non-nuclear density gauges (NNDGs) to : measure density of hot mix asphalt (HMA) and unbound pavement layers in the field. The research team evaluated the : effectiv...

  2. Combinatorial nuclear level-density model

    International Nuclear Information System (INIS)

    Uhrenholt, H.; Åberg, S.; Dobrowolski, A.; Døssing, Th.; Ichikawa, T.; Möller, P.

    2013-01-01

    A microscopic nuclear level-density model is presented. The model is a completely combinatorial (micro-canonical) model based on the folded-Yukawa single-particle potential and includes explicit treatment of pairing, rotational and vibrational states. The microscopic character of all states enables extraction of level-distribution functions with respect to pairing gaps, parity and angular momentum. The results of the model are compared to available experimental data: level spacings at neutron separation energy, data on total level-density functions from the Oslo method, cumulative level densities from low-lying discrete states, and data on parity ratios. Spherical and deformed nuclei follow basically different coupling schemes, and we focus on deformed nuclei

  3. Estimation of probability density functions of damage parameter for valve leakage detection in reciprocating pump used in nuclear power plants

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Jong Kyeom; Kim, Tae Yun; Kim, Hyun Su; Chai, Jang Bom; Lee, Jin Woo [Div. of Mechanical Engineering, Ajou University, Suwon (Korea, Republic of)

    2016-10-15

    This paper presents an advanced estimation method for obtaining the probability density functions of a damage parameter for valve leakage detection in a reciprocating pump. The estimation method is based on a comparison of model data which are simulated by using a mathematical model, and experimental data which are measured on the inside and outside of the reciprocating pump in operation. The mathematical model, which is simplified and extended on the basis of previous models, describes not only the normal state of the pump, but also its abnormal state caused by valve leakage. The pressure in the cylinder is expressed as a function of the crankshaft angle, and an additional volume flow rate due to the valve leakage is quantified by a damage parameter in the mathematical model. The change in the cylinder pressure profiles due to the suction valve leakage is noticeable in the compression and expansion modes of the pump. The damage parameter value over 300 cycles is calculated in two ways, considering advance or delay in the opening and closing angles of the discharge valves. The probability density functions of the damage parameter are compared for diagnosis and prognosis on the basis of the probabilistic features of valve leakage.

  4. Estimation of probability density functions of damage parameter for valve leakage detection in reciprocating pump used in nuclear power plants

    International Nuclear Information System (INIS)

    Lee, Jong Kyeom; Kim, Tae Yun; Kim, Hyun Su; Chai, Jang Bom; Lee, Jin Woo

    2016-01-01

    This paper presents an advanced estimation method for obtaining the probability density functions of a damage parameter for valve leakage detection in a reciprocating pump. The estimation method is based on a comparison of model data which are simulated by using a mathematical model, and experimental data which are measured on the inside and outside of the reciprocating pump in operation. The mathematical model, which is simplified and extended on the basis of previous models, describes not only the normal state of the pump, but also its abnormal state caused by valve leakage. The pressure in the cylinder is expressed as a function of the crankshaft angle, and an additional volume flow rate due to the valve leakage is quantified by a damage parameter in the mathematical model. The change in the cylinder pressure profiles due to the suction valve leakage is noticeable in the compression and expansion modes of the pump. The damage parameter value over 300 cycles is calculated in two ways, considering advance or delay in the opening and closing angles of the discharge valves. The probability density functions of the damage parameter are compared for diagnosis and prognosis on the basis of the probabilistic features of valve leakage

  5. Estimation of Probability Density Functions of Damage Parameter for Valve Leakage Detection in Reciprocating Pump Used in Nuclear Power Plants

    Directory of Open Access Journals (Sweden)

    Jong Kyeom Lee

    2016-10-01

    Full Text Available This paper presents an advanced estimation method for obtaining the probability density functions of a damage parameter for valve leakage detection in a reciprocating pump. The estimation method is based on a comparison of model data which are simulated by using a mathematical model, and experimental data which are measured on the inside and outside of the reciprocating pump in operation. The mathematical model, which is simplified and extended on the basis of previous models, describes not only the normal state of the pump, but also its abnormal state caused by valve leakage. The pressure in the cylinder is expressed as a function of the crankshaft angle, and an additional volume flow rate due to the valve leakage is quantified by a damage parameter in the mathematical model. The change in the cylinder pressure profiles due to the suction valve leakage is noticeable in the compression and expansion modes of the pump. The damage parameter value over 300 cycles is calculated in two ways, considering advance or delay in the opening and closing angles of the discharge valves. The probability density functions of the damage parameter are compared for diagnosis and prognosis on the basis of the probabilistic features of valve leakage.

  6. Density functionals from deep learning

    OpenAIRE

    McMahon, Jeffrey M.

    2016-01-01

    Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep learning is developed to approximate this functional. Deep learning allows computational models that are capable of naturally discovering intricate structure in large and/or high-dimensional data sets, with multiple levels of abstraction. As no assumptions are ...

  7. Study of nuclear level density parameter and its temperature dependence

    International Nuclear Information System (INIS)

    Nasrabadi, M. N.; Behkami, A. N.

    2000-01-01

    The nuclear level density ρ is the basic ingredient required for theoretical studies of nuclear reaction and structure. It describes the statistical nuclear properties and is expressed as a function of various constants of motion such as number of particles, excitation energy and angular momentum. In this work the energy and spin dependence of nuclear level density will be presented and discussed. In addition the level density parameter α will be extracted from this level density information, and its temperature and mass dependence will be obtained

  8. On radii of nuclear potential and density

    International Nuclear Information System (INIS)

    Bal'butsev, E.B.; Mikhajlov, I.N.

    1975-01-01

    The Saxon-Woods potential is widely used as an average field in different nuclear models: upsilon(r)=-upsilonsub(0)parameters: upsilonsub(0) is the well depth, Rsub(v) is the well width, a is the diffusivity of the potential edge. The potential parameters should be determined from the data on the nuclear matter distribution. The data available is in agreement with the formula for density: rho(r)=rhosub(0)same sense as Rsub(v), a. The experimental data show that Rsub(v) by 1 Fermi exceed Rsub(rho) approximately. There exist some suggestions that it caused by the finiteness of the radius of action of nuclear forces. It is noted that finiteness of radius of action of forces is a sufficient condition for the presence of this effect. A model is considered in which the matter is limited with a plane surface, so that the density depends only on a single spatial variable normal to the boundary of matter. As is shown by the results, the radius of nuclear potential exceeds that of the volume of the nuclear matter by 0.6 Fermi approximately. The mechanism of this phenomenon takes its origin from a quantum-mechanical effect of turning the wave functions into zero near the infinitely high wall and from their considerable decreasing near the wall of a finite height

  9. 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.

  10. Excited state nuclear forces from the Tamm-Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework

    Science.gov (United States)

    Hutter, Jürg

    2003-03-01

    An efficient formulation of time-dependent linear response density functional theory for the use within the plane wave basis set framework is presented. The method avoids the transformation of the Kohn-Sham matrix into the canonical basis and references virtual orbitals only through a projection operator. Using a Lagrangian formulation nuclear derivatives of excited state energies within the Tamm-Dancoff approximation are derived. The algorithms were implemented into a pseudo potential/plane wave code and applied to the calculation of adiabatic excitation energies, optimized geometries and vibrational frequencies of three low lying states of formaldehyde. An overall good agreement with other time-dependent density functional calculations, multireference configuration interaction calculations and experimental data was found.

  11. Clustering phenomena in nuclear matter below the saturation density

    International Nuclear Information System (INIS)

    Takemoto, Hiroki; Fukushima, Masahiro; Chiba, Satoshi; Horiuchi, Hisashi; Akaishi, Yoshinori; Tohsaki, Akihiro

    2004-01-01

    We investigate density-fluctuated states of nuclear matter as a result of clustering below the saturation density ρ 0 by description in terms of the Bloch function. The Bloch description has the advantage of a unified representation for a density-fluctuated state from an aggregate of uncorrelated clusters in extremely low-density regions to the plane-wave state of uniform matter in relatively high-density regions. We treat the density-fluctuated states due to α and 16 O clustering in symmetric nuclear matter and due to 10 He clustering in asymmetric nuclear matter. The density-fluctuated states develop as the density of matter decreases below each critical density around 0.2-0.4 ρ 0 which depends on what kind of effective force we use

  12. 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

  13. SYNTHESIS, CHARACTERIZATION AND DENSITY FUNCTIONAL ...

    African Journals Online (AJOL)

    Preferred Customer

    We synthesized a number of aniline derivatives containing acyl groups to compare their barriers of rotation around ... KEY WORDS: Monoacyl aniline, Synthesis, Density functional theory, Rotation barrier. INTRODUCTION. Developments in ...

  14. Level density from realistic nuclear potentials

    International Nuclear Information System (INIS)

    Calboreanu, A.

    2006-01-01

    Nuclear level density of some nuclei is calculated using a realistic set of single particle states (sps). These states are derived from the parameterization of nuclear potentials that describe the observed sps over a large number of nuclei. This approach has the advantage that one can infer level density for nuclei that are inaccessible for a direct study, but are very important in astrophysical processes such as those close to the drip lines. Level densities at high excitation energies are very sensitive to the actual set of sps. The fact that the sps spectrum is finite has extraordinary consequences upon nuclear reaction yields due to the leveling-off of the level density at extremely high excitation energies wrongly attributed so far to other nuclear effects. Single-particle level density parameter a parameter is extracted by fitting the calculated densities to the standard Bethe formula

  15. Wave-function functionals for the density

    International Nuclear Information System (INIS)

    Slamet, Marlina; Pan Xiaoyin; Sahni, Viraht

    2011-01-01

    We extend the idea of the constrained-search variational method for the construction of wave-function functionals ψ[χ] of functions χ. The search is constrained to those functions χ such that ψ[χ] reproduces the density ρ(r) while simultaneously leading to an upper bound to the energy. The functionals are thereby normalized and automatically satisfy the electron-nucleus coalescence condition. The functionals ψ[χ] are also constructed to satisfy the electron-electron coalescence condition. The method is applied to the ground state of the helium atom to construct functionals ψ[χ] that reproduce the density as given by the Kinoshita correlated wave function. The expectation of single-particle operators W=Σ i r i n , n=-2,-1,1,2, W=Σ i δ(r i ) are exact, as must be the case. The expectations of the kinetic energy operator W=-(1/2)Σ i ∇ i 2 , the two-particle operators W=Σ n u n , n=-2,-1,1,2, where u=|r i -r j |, and the energy are accurate. We note that the construction of such functionals ψ[χ] is an application of the Levy-Lieb constrained-search definition of density functional theory. It is thereby possible to rigorously determine which functional ψ[χ] is closer to the true wave function.

  16. Measuring the stellar luminosity function and spatial density profile of the inner 0.5 pc of the Milky Way nuclear star cluster

    Science.gov (United States)

    Do, Tuan; Ghez, Andrea; Lu, Jessica R.; Morris, Mark R.; Yelda, Sylvana; Martinez, Gregory D.; Peter, Annika H. G.; Wright, Shelley; Bullock, James; Kaplinghat, Manoj; Matthews, K.

    2012-07-01

    We report on measurements of the luminosity function of early (young) and late-type (old) stars in the central 0.5 pc of the Milky Way nuclear star cluster as well as the density profiles of both components. The young (~ 6 Myr) and old stars (> 1 Gyr) in this region provide different physical probes of the environment around a supermassive black hole; the luminosity function of the young stars offers us a way to measure the initial mass function from star formation in an extreme environment, while the density profile of the old stars offers us a probe of the dynamical interaction of a star cluster with a massive black hole. The two stellar populations are separated through a near-infrared spectroscopic survey using the integral-field spectrograph OSIRIS on Keck II behind the laser guide star adaptive optics system. This spectroscopic survey is able to separate early-type (young) and late-type (old) stars with a completeness of 50% at K' = 15.5. We describe our method of completeness correction using a combination of star planting simulations and Bayesian inference. The completeness corrected luminosity function of the early-type stars contains significantly more young stars at faint magnitudes compared to previous surveys with similar depth. In addition, by using proper motion and radial velocity measurements along with anisotropic spherical Jeans modeling of the cluster, it is possible to measure the spatial density profile of the old stars, which has been difficult to constrain with number counts alone. The most probable model shows that the spatial density profile, n(r) propto r-γ, to be shallow with γ = 0.4 ± 0.2, which is much flatter than the dynamically relaxed case of γ = 3/2 to 7/4, but does rule out a 'hole' in the distribution of old stars. We show, for the first time, that the spatial density profile, the black hole mass, and velocity anisotropy can be fit simultaneously to obtain a black hole mass that is consistent with that derived from

  17. Reaction Coordinate Leading to H2 Production in [FeFe]-Hydrogenase Identified by Nuclear Resonance Vibrational Spectroscopy and Density Functional Theory.

    Science.gov (United States)

    Pelmenschikov, Vladimir; Birrell, James A; Pham, Cindy C; Mishra, Nakul; Wang, Hongxin; Sommer, Constanze; Reijerse, Edward; Richers, Casseday P; Tamasaku, Kenji; Yoda, Yoshitaka; Rauchfuss, Thomas B; Lubitz, Wolfgang; Cramer, Stephen P

    2017-11-22

    [FeFe]-hydrogenases are metalloenzymes that reversibly reduce protons to molecular hydrogen at exceptionally high rates. We have characterized the catalytically competent hydride state (H hyd ) in the [FeFe]-hydrogenases from both Chlamydomonas reinhardtii and Desulfovibrio desulfuricans using 57 Fe nuclear resonance vibrational spectroscopy (NRVS) and density functional theory (DFT). H/D exchange identified two Fe-H bending modes originating from the binuclear iron cofactor. DFT calculations show that these spectral features result from an iron-bound terminal hydride, and the Fe-H vibrational frequencies being highly dependent on interactions between the amine base of the catalytic cofactor with both hydride and the conserved cysteine terminating the proton transfer chain to the active site. The results indicate that H hyd is the catalytic state one step prior to H 2 formation. The observed vibrational spectrum, therefore, provides mechanistic insight into the reaction coordinate for H 2 bond formation by [FeFe]-hydrogenases.

  18. Level densities in nuclear physics

    International Nuclear Information System (INIS)

    Beckerman, M.

    1978-01-01

    In the independent-particle model nucleons move independently in a central potential. There is a well-defined set of single- particle orbitals, each nucleon occupies one of these orbitals subject to Fermi statistics, and the total energy of the nucleus is equal to the sum of the energies of the individual nucleons. The basic question is the range of validity of this Fermi gas description and, in particular, the roles of the residual interactions and collective modes. A detailed examination of experimental level densities in light-mass system is given to provide some insight into these questions. Level densities over the first 10 MeV or so in excitation energy as deduced from neutron and proton resonances data and from spectra of low-lying bound levels are discussed. To exhibit some of the salient features of these data comparisons to independent-particle (shell) model calculations are presented. Shell structure is predicted to manifest itself through discontinuities in the single-particle level density at the Fermi energy and through variatons in the occupancy of the valence orbitals. These predictions are examined through combinatorial calculations performed with the Grover [Phys. Rev., 157, 832(1967), 185 1303(1969)] odometer method. Before the discussion of the experimenta results, statistical mechanical level densities for spherical nuclei are reviewed. After consideration of deformed nuclei, the conclusions resulting from this work are drawn. 7 figures, 3 tables

  19. Detailed study of nuclear charge and mass densities. Pt. 1

    International Nuclear Information System (INIS)

    Berdichevsky, D.; Mosel, U.

    1982-01-01

    Theoretical and experimental densities are analyzed and compared in detail, in particular in the surface region. For this purpose nuclear size parameters are discussed and new sets of surface parameters are proposed. It is shown that the densities are very close to the error function in the external part of the surface and can be characterized there by two new parameters. For very large r the densities show an exponential behaviour which is analyzed in terms of single-particle density distributions. Furthermore, the effects of the asymmetry, spin-orbit and Coulomb forces on the density distributions are discussed. (orig.)

  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. Systematics of nuclear level density parameters

    International Nuclear Information System (INIS)

    Bucurescu, Dorel; Egidy, Till von

    2005-01-01

    The level density parameters for the back-shifted Fermi gas (both without and with energy-dependent level density parameter) and the constant temperature models have been determined for 310 nuclei between 18 F and 251 Cf by fitting the complete level schemes at low excitation energies and the s-wave neutron resonance spacings at the neutron binding energies. Simple formulae are proposed for the description of the two parameters of each of these models, which involve only quantities available from the mass tables. These formulae may constitute a reliable tool for extrapolating to nuclei far from stability, where nuclear level densities cannot be measured

  2. Supernovae and high density nuclear matter

    International Nuclear Information System (INIS)

    Kahana, S.

    1986-01-01

    The role of the nuclear equation of state (EOS) in producing prompt supernova explosions is examined. Results of calculations of Baron, Cooperstein, and Kahana incorporating general relativity and a new high density EOS are presented, and the relevance of these calculations to laboratory experiments with heavy ions considered. 31 refs., 6 figs., 2 tabs

  3. Supernovae and high density nuclear matter

    Energy Technology Data Exchange (ETDEWEB)

    Kahana, S.

    1986-01-01

    The role of the nuclear equation of state (EOS) in producing prompt supernova explosions is examined. Results of calculations of Baron, Cooperstein, and Kahana incorporating general relativity and a new high density EOS are presented, and the relevance of these calculations to laboratory experiments with heavy ions considered. 31 refs., 6 figs., 2 tabs.

  4. 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...

  5. The nuclear response function

    International Nuclear Information System (INIS)

    Bertsch, G.F.

    1983-01-01

    These lectures present the theory of the nuclear response in the Random Phase Approximation (RPA). In the first lecture, various relations are derived between densities and currents which give rise to the well-known sum rules. Then RPA is derived via the time-dependent Hartree theory. The various formulations of RPA are shown: the configuration space representation, the coordinate space representation, the Landau theory of infinite systems and the RPA for separable interactions constrained by consistency. The remarkable success of RPA in describing the collective density oscillations of closed shell nuclei is illustrated with a few examples. In the final lecture, the σtau response is discussed with the application of simple theoretical considerations to the empirical data. Finally, we point out several problems which remain in the response theory. (author)

  6. Thermodynamics of excited nuclei and nuclear level densities

    International Nuclear Information System (INIS)

    Ramamurthy, V.S.

    1977-01-01

    A review has been made of the different approaches that are being used for a theoretical calculation of nuclear level densities. It is pointed out that while the numerical calculations based on the partition function approach and shell model single particle level schemes have shed important insight into the influence of nuclear shell effects on level densities and its excitation energy dependence and have brought out the inadequacy of the conventional Bethe Formula, these calculations are yet to reach a level where they can be directly used for quantitative comparisons. Some of the important drawbacks of the numerical calculations are also discussed. In this context, a new semi-empirical level density formula is described which while retaining the simplicity of analytical formulae, takes into account nuclear shell effects in a more realistic manner. (author)

  7. Study of nuclear level densities for exotic nuclei

    International Nuclear Information System (INIS)

    Nasrabadi, M. N.; Sepiani, M.

    2012-01-01

    Nuclear level density is one of the properties of nuclei with widespread applications in astrophysics and nuclear medicine. Since there has been little experimental and theoretical research on the study of nuclei which are far from stability line, studying nuclear level density for these nuclei is of crucial importance. Also, as nuclear level density is an important input for nuclear research codes, hence studying the methods for calculation of this parameter is essential. Besides introducing various methods and models for calculating nuclear level density for practical applications, we used exact spectra distribution (SPDM) for determining nuclear level density of two neutron and proton enriched exotic nuclei with the same mass number.

  8. Large model-space calculation of the nuclear level density parameter

    International Nuclear Information System (INIS)

    Agrawal, B.K.; Samaddar, S.K.; De, J.N.; Shlomo, S.

    1998-01-01

    Recently, several attempts have been made to obtain nuclear level density (ρ) and level density parameter (α) within the microscopic approaches based on path integral representation of the partition function. The results for the inverse level density parameter K es and the level density as a function of excitation energy are presented

  9. Density functionals in the laboratory frame

    International Nuclear Information System (INIS)

    Giraud, B. G.

    2008-01-01

    We compare several definitions of the density of a self-bound system, such as a nucleus, in relation with its center-of-mass zero-point motion. A trivial deconvolution relates the internal density to the density defined in the laboratory frame. This result is useful for the practical definition of density functionals

  10. Central depression of nuclear charge density distribution

    International Nuclear Information System (INIS)

    Chu Yanyun; Ren Zhongzhou; Wang Zaijun; Dong Tiekuang

    2010-01-01

    The center-depressed nuclear charge distributions are investigated with the parametrized distribution and the relativistic mean-field theory, and their corresponding charge form factors are worked out with the phase shift analysis method. The central depression of nuclear charge distribution of 46 Ar and 44 S is supported by the relativistic mean-field calculation. According to the calculation, the valence protons in 46 Ar and 44 S prefer to occupy the 1d 3/2 state rather than the 2s 1/2 state, which is different from that in the less neutron-rich argon and sulfur isotopes. As a result, the central proton densities of 46 Ar and 44 S are highly depressed, and so are their central charge densities. The charge form factors of some argon and sulfur isotopes are presented, and the minima of the charge form factors shift upward and inward when the central nuclear charge distributions are more depressed. Besides, the effect of the central depression on the charge form factors is studied with a parametrized distribution, when the root-mean-square charge radii remain constant.

  11. Nuclear husbandry functions

    International Nuclear Information System (INIS)

    Maerli, Morton Bremer; Johnston, Roger G.

    2001-01-01

    Despite the differences, traditionally domestic safeguards approaches have often been used for international safeguards, sometimes with a few modest changes. Given the extreme discrepancies between the goals, operational context and potential adversaries of the two, such easy solutions may be detrimental to long-term nuclear security. Domestic MPC and A personnel and hardware are not automatically appropriate for international treaty monitoring or for international auditing. International inspectors, such as used by the IAEA, need tools and training specific for their treaty monitoring mission, not just duplicated from (U.S.) domestic MPC and A approaches. Domestic 'cost-effective' solutions may turn out to be highly ineffective and thus expensive and detrimental to long-term nuclear security when applied in new contextual settings. Emphasis should be given to optimize approaches and hardware specifically designed for international safeguards and for future treaty monitoring (e.g. under a Fissile Material Cut-Off Treaty). To the extent international applications are to be borrowed from domestic approaches, much caution should be given to assess all aspects of the unique nuclear husbandry function in question (objective, obstacles to implementation, potential adversaries etc.), before any fielding of devices or systems

  12. Momentum and density dependence of the nuclear mean field

    International Nuclear Information System (INIS)

    Behera, B.; Routray, T.R.

    1999-01-01

    The purpose of this is to analyse the momentum, density and temperature dependence of the mean field in nuclear matter derived from finite range effective interactions and to examine the influence of the functional form of the interaction on the high momentum behaviour of the mean field. Emphasis will be given to use very simple parametrizations of the effective interaction with a minimum number of adjustable parameters and yet capable of giving a good description of the mean field in nuclear matter over a wide range of momentum, density and temperature. As an application of the calculated equation of state of nuclear matter, phase transitions to quark-gluon plasma is studied where the quark phase is described by a zeroth order bag model equation of state

  13. 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

  14. 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

  15. Energy vs. density on paths toward more exact density functionals.

    Science.gov (United States)

    Kepp, Kasper P

    2018-03-14

    Recently, the progression toward more exact density functional theory has been questioned, implying a need for more formal ways to systematically measure progress, i.e. a "path". Here I use the Hohenberg-Kohn theorems and the definition of normality by Burke et al. to define a path toward exactness and "straying" from the "path" by separating errors in ρ and E[ρ]. A consistent path toward exactness involves minimizing both errors. Second, a suitably diverse test set of trial densities ρ' can be used to estimate the significance of errors in ρ without knowing the exact densities which are often inaccessible. To illustrate this, the systems previously studied by Medvedev et al., the first ionization energies of atoms with Z = 1 to 10, the ionization energy of water, and the bond dissociation energies of five diatomic molecules were investigated using CCSD(T)/aug-cc-pV5Z as benchmark at chemical accuracy. Four functionals of distinct designs was used: B3LYP, PBE, M06, and S-VWN. For atomic cations regardless of charge and compactness up to Z = 10, the energy effects of the different ρ are energy-wise insignificant. An interesting oscillating behavior in the density sensitivity is observed vs. Z, explained by orbital occupation effects. Finally, it is shown that even large "normal" problems such as the Co-C bond energy of cobalamins can use simpler (e.g. PBE) trial densities to drastically speed up computation by loss of a few kJ mol -1 in accuracy. The proposed method of using a test set of trial densities to estimate the sensitivity and significance of density errors of functionals may be useful for testing and designing new balanced functionals with more systematic improvement of densities and energies.

  16. 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.

  17. 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.

  18. Density of states functions for photonic crystals

    International Nuclear Information System (INIS)

    McPhedran, R.C.; McOrist, J.; Sterke, C.M. de; Nicorovici, N.A.; Botten, L.C.; Asatryan, A.A.

    2004-01-01

    We discuss density of states functions for photonic crystals, in the context of the two-dimensional problem for arrays of cylinders of arbitrary cross section. We introduce the mutual density of states (MDOS), and show that this function can be used to calculate both the local density of states (LDOS), which gives position information for emission of radiation from photonic crystals, and the spectral density of states (SDOS), which gives angular information. We establish the connection between MDOS, LDOS, SDOS and the conventional density of states, which depends only on frequency. We relate all four functions to the band structure and propagating states within the crystal, and give numerical examples of the relation between band structure and density of states functions

  19. Probing the nuclear symmetry energy at high densities with nuclear reactions

    Science.gov (United States)

    Leifels, Y.

    2017-11-01

    The nuclear equation of state is a topic of highest current interest in nuclear structure and reactions as well as in astrophysics. The symmetry energy is the part of the equation of state which is connected to the asymmetry in the neutron/proton content. During recent years a multitude of experimental and theoretical efforts on different fields have been undertaken to constraint its density dependence at low densities but also above saturation density (ρ_0=0.16 fm ^{-3} . Conventionally the symmetry energy is described by its magnitude S_v and the slope parameter L , both at saturation density. Values of L = 44 -66MeV and S_v=31 -33MeV have been deduced in recent compilations of nuclear structure, heavy-ion reaction and astrophysics data. Apart from astrophysical data on mass and radii of neutron stars, heavy-ion reactions at incident energies of several 100MeV are the only means do access the high density behaviour of the symmetry energy. In particular, meson production and collective flows upto about 1 AGeV are predicted to be sensitive to the slope of the symmetry energy as a function of density. From the measurement of elliptic flow of neutrons with respect to charged particles at GSI, a more stringent constraint for the slope of the symmetry energy at supra-saturation densities has been deduced. Future options to reach even higher densities will be discussed.

  20. 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 ...

  1. 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.

  2. 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

  3. Nuclear spectroscopy with density dependent effective interactions

    International Nuclear Information System (INIS)

    Krewald, S.

    1976-07-01

    The paper investigates excited nuclear states with density-dependent effective interactions. In the first part of the paper, the structure and the width of the multipole giant resonances discovered in 1972 are derived microscopically. Because of their high excitation energy, these giant resonances are unstable to particle emission and thus often have a considerable decay width. Due to their collective structure, the giant resonances can be described by RPA in good approximation. In this paper, the continuum RPA is applied to the spherical nuclei 16 O, 40 Ca, 90 Zr and 208 Pb. The experimental centroid energy are in very good agreement with the calculations performed in the paper. (orig./WL) [de

  4. Clustering aspects in nuclear structure functions

    International Nuclear Information System (INIS)

    Hirai, M.; Saito, K.; Watanabe, T.; Kumano, S.

    2011-01-01

    For understanding an anomalous nuclear effect experimentally observed for the beryllium-9 nucleus at the Thomas Jefferson National Accelerator Facility, clustering aspects are studied in structure functions of deep inelastic lepton-nucleus scattering by using momentum distributions calculated in antisymmetrized (or fermionic) molecular dynamics (AMD) and also in a simple shell model for comparison. According to AMD, the 9 Be nucleus consists of two α-like clusters with a surrounding neutron. The clustering produces high-momentum components in nuclear wave functions, which affects nuclear modifications of the structure functions. We investigated whether clustering features could appear in the structure function F 2 of 9 Be along with studies for other light nuclei. We found that nuclear modifications of F 2 are similar in both AMD and shell models within our simple convolution description although there are slight differences in 9 Be. It indicates that the anomalous 9 Be result should be explained by a different mechanism from the nuclear binding and Fermi motion. If nuclear-modification slopes d(F 2 A /F 2 D )/dx are shown by the maximum local densities, the 9 Be anomaly can be explained by the AMD picture, namely by the clustering structure, whereas it certainly cannot be described in the simple shell model. This fact suggests that the large nuclear modification in 9 Be should be explained by large densities in the clusters. For example, internal nucleon structure could be modified in the high-density clusters. The clustering aspect of nuclear structure functions is an unexplored topic which is interesting for future investigations.

  5. 2004 Progress Report for Grant No. DE-FG03-03NA00076 Nuclear Level Densities and γ-ray Strength Functions: Stewardship Sciences Academic Alliances Program

    International Nuclear Information System (INIS)

    G. E. Mitchell

    2004-01-01

    To verify the apparent large enhancement of the radiative strength function in light and medium nuclei, the 56Fe(n,2gamma)57Fe reaction was measured. The two-step cascade intensities with soft primary intensities confirm the enhancement. The combined results have been published in Physical Review Letters and featured in the Physics News Update. Data for the Yb isotopes have been combined to examine the systematics of level densities and strength function in three Yb isotopes. A paper on these results have been accepted for publication in Physical Review C. Analysis of the gamma rays from neutron induced reactions on 48Ti have been measured and analyzed for neutron energies from 1 to 250 MeV

  6. Nuclear Level densities from drip line to drip line

    International Nuclear Information System (INIS)

    Hilaire, S.; Goriely, S.

    2007-01-01

    New energy-, spin-, parity-dependent level densities based on the microscopic combinatorial model are presented and compared with available experimental data as well as with other nuclear level densities usually employed in nuclear reaction codes. These microscopic level densities are made available in a table format for nearly 8500 nuclei

  7. Energy vs. density on paths toward exact density functionals

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta

    2018-01-01

    Recently, the progression toward more exact density functional theory has been questioned, implying a need for more formal ways to systematically measure progress, i.e. a “path”. Here I use the Hohenberg-Kohn theorems and the definition of normality by Burke et al. to define a path toward exactness...

  8. External field as the functional of inhomogeneous density and the density matrix functional approach

    NARCIS (Netherlands)

    Bobrov, V.B.; Trigger, S.A.; Vlasov, Y.P.

    2012-01-01

    Based on the Hohenberg-Kohn lemma and the hypotheses of the density functional existence for the external-field potential, it is shown that the strict result of the density functional theory is the equation of the external-field potential as the density functional. This result leads to the

  9. 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.

  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. Effect of pairing in nuclear level density at low temperatures

    International Nuclear Information System (INIS)

    Rhine Kumar, A.K.; Modi, Swati; Arumugam, P.

    2013-01-01

    The nuclear level density (NLD) has been an interesting topic for researchers, due its importance in many aspects of nuclear physics, nuclear astrophysics, nuclear medicine, and other applied areas. The calculation of NLD helps us to understand the energy distribution of the excited levels of nuclei, entropy, specific heat, reaction cross sections etc. In this work the effect of temperature and pairing on level-density of the nucleus 116 Sn has been studied

  12. 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 ...

  13. A classical density functional investigation of nucleation

    International Nuclear Information System (INIS)

    Ghosh, Satinath; Ghosh, Swapan K.

    2009-01-01

    Study of nucleation and growth phenomena in condensation is of prime importance in various applications such as crystal growth, nanoparticle synthesis, pattern formation etc. The knowledge of nucleation barrier in condensation is necessary to control the nucleation kinetics, size of the nanoparticles etc. Classical nucleation theory (CNT) assumes the density of the drop as bulk density irrespective of the size of the drop and overestimates the nucleation barrier. Here we are interested in solving the problem analytically using density functional theory (DFT) with square gradient approximation along the lines of Cahn and Hilliard. Nucleation barrier and density profile obtained in this work are consistent with other works based on nonclassical theory. (author)

  14. 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

  15. 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.

  16. Probing the density content of the nuclear symmetry energy

    Indian Academy of Sciences (India)

    Abstract. The nature of equation of state for the neutron star matter is crucially governed by the density dependence of the nuclear symmetry energy. We attempt to probe the behaviour of the nuclear symmetry energy around the saturation density by exploiting the empirical values for volume and surface symmetry energy ...

  17. Versatile Density Functionals for Computational Surface Science

    DEFF Research Database (Denmark)

    Wellendorff, Jess

    Density functional theory (DFT) emerged almost 50 years ago. Since then DFT has established itself as the central electronic structure methodology for simulating atomicscale systems from a few atoms to a few hundred atoms. This success of DFT is due to a very favorable accuracy-to-computational c......Density functional theory (DFT) emerged almost 50 years ago. Since then DFT has established itself as the central electronic structure methodology for simulating atomicscale systems from a few atoms to a few hundred atoms. This success of DFT is due to a very favorable accuracy...... resampling techniques, thereby systematically avoiding problems with overfitting. The first ever density functional presenting both reliable accuracy and convincing error estimation is generated. The methodology is general enough to be applied to more complex functional forms with higher-dimensional fitting...

  18. Pion condensation and density isomerism in nuclear matter

    International Nuclear Information System (INIS)

    Hecking, P.; Weise, W.

    1979-01-01

    The possible existence of density isomers in nuclear matter, induced by pion condensation, is discussed; the nuclear equation of state is treated within the framework of the sigma model. Repulsive short-range baryon-baryon correlations, the admixture of Δ (1232) isobars and finite-range pion-baryon vertex form factors are taken into account. The strong dependence of density isomerism on the high density extrapolation of the equation of state for normal nuclear matter is also investigated. We find that, once finite range pion-baryon vertices are introduced, the appearance of density isomers becomes unlikely

  19. Nuclear symmetry energy in density dependent hadronic models

    International Nuclear Information System (INIS)

    Haddad, S.

    2008-12-01

    The density dependence of the symmetry energy and the correlation between parameters of the symmetry energy and the neutron skin thickness in the nucleus 208 Pb are investigated in relativistic Hadronic models. The dependency of the symmetry energy on density is linear around saturation density. Correlation exists between the neutron skin thickness in the nucleus 208 Pb and the value of the nuclear symmetry energy at saturation density, but not with the slope of the symmetry energy at saturation density. (author)

  20. Nonlocal kinetic-energy-density functionals

    International Nuclear Information System (INIS)

    Garcia-Gonzalez, P.; Alvarellos, J.E.; Chacon, E.

    1996-01-01

    In this paper we present nonlocal kinetic-energy functionals T[n] within the average density approximation (ADA) framework, which do not require any extra input when applied to any electron system and recover the exact kinetic energy and the linear response function of a homogeneous system. In contrast with previous ADA functionals, these present good behavior of the long-range tail of the exact weight function. The averaging procedure for the kinetic functional (averaging the Fermi momentum of the electron gas, instead of averaging the electron density) leads to a functional without numerical difficulties in the calculation of extended systems, and it gives excellent results when applied to atoms and jellium surfaces. copyright 1996 The American Physical Society

  1. Covariant Density Functionals: time-odd channel investigated

    International Nuclear Information System (INIS)

    Afanasjev, A. V.; Abusara, H.

    2009-01-01

    The description of exotic nuclear systems and phenomena requires a detailed understanding of all channels of density functional theories. The role of time-odd mean fields, their evidence in experiment, and an accurate description of these fields are subject of current interest. Recent studies advanced the understanding of these fields in energy density functional theories based on the Skyrme force [1,2]. Time-odd mean fields are related to nuclear magnetism in covariant density functional (CDF) theories [3]. They arise from space-like components of vector mesons and Lorentz invariance requires that their coupling strengths are identical to that of time-like components. There were only few limited efforts to understand the role of time-odd mean fields in covariant density functional theory [4,5]. For example, the microscopic role of nuclear magnetism and its impact on rotational properties of nuclei has been studied in Ref. [5]. It is known that time-odd mean fields modify the angular momentum content of the single-particle orbitals and thus the moments of inertia, effective alignments, alignment gains at the band crossings and other physical observables. We aim on more detailed and systematic understanding of the role of time-odd mean fields in covariant density functional theory. This investigation covers both rotating and non-rotating systems. It is shown that contrary to the Skyrme energy density functionals time-odd mean fields of CDF theory always provide additional binding in the systems with broken time-reversal symmetry (rotating nuclei, odd mass nuclei). This additional binding increases with spin and has its maximum exactly at the terminating state [6], where it can reach several MeV. The impact of time-odd mean fields on the properties of rotating systems has been studied in a systematic way (as a function of particle number and deformation) across the nuclear chart [7]. In addition, this contribution extends these studies to non-rotating systems such as

  2. Recent advances in measurements of the nuclear level density

    International Nuclear Information System (INIS)

    John, Bency

    2007-01-01

    A short review of recent advances in measurements of the nuclear level density is given. First results of the inverse level density parameter - angular momentum correlation in a number of nuclei around Z∼50 shell region at an excitation energy around 0.3 MeV/nucleon are presented. Significant variations observed over and above the expected shell corrections are discussed in context of the emerging trends in microscopic calculations of the nuclear level density. (author)

  3. 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

  4. 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.

  5. Microscopically based energy density functionals for nuclei using the density matrix expansion. II. Full optimization and validation

    Science.gov (United States)

    Navarro Pérez, R.; Schunck, N.; Dyhdalo, A.; Furnstahl, R. J.; Bogner, S. K.

    2018-05-01

    Background: Energy density functional methods provide a generic framework to compute properties of atomic nuclei starting from models of nuclear potentials and the rules of quantum mechanics. Until now, the overwhelming majority of functionals have been constructed either from empirical nuclear potentials such as the Skyrme or Gogny forces, or from systematic gradient-like expansions in the spirit of the density functional theory for atoms. Purpose: We seek to obtain a usable form of the nuclear energy density functional that is rooted in the modern theory of nuclear forces. We thus consider a functional obtained from the density matrix expansion of local nuclear potentials from chiral effective field theory. We propose a parametrization of this functional carefully calibrated and validated on selected ground-state properties that is suitable for large-scale calculations of nuclear properties. Methods: Our energy functional comprises two main components. The first component is a non-local functional of the density and corresponds to the direct part (Hartree term) of the expectation value of local chiral potentials on a Slater determinant. Contributions to the mean field and the energy of this term are computed by expanding the spatial, finite-range components of the chiral potential onto Gaussian functions. The second component is a local functional of the density and is obtained by applying the density matrix expansion to the exchange part (Fock term) of the expectation value of the local chiral potential. We apply the UNEDF2 optimization protocol to determine the coupling constants of this energy functional. Results: We obtain a set of microscopically constrained functionals for local chiral potentials from leading order up to next-to-next-to-leading order with and without three-body forces and contributions from Δ excitations. These functionals are validated on the calculation of nuclear and neutron matter, nuclear mass tables, single-particle shell structure

  6. Relativistic Energy Density Functionals: Exotic modes of excitation

    International Nuclear Information System (INIS)

    Vretenar, D.; Paar, N.; Marketin, T.

    2008-01-01

    The framework of relativistic energy density functionals has been applied to the description of a variety of nuclear structure phenomena, not only in spherical and deformed nuclei along the valley of β-stability, but also in exotic systems with extreme isospin values and close to the particle drip-lines. Dynamical aspects of exotic nuclear structure have been investigated with the relativistic quasiparticle random-phase approximation. We present results for the evolution of low-lying dipole (pygmy) strength in neutron-rich nuclei, and charged-current neutrino-nucleus cross sections.

  7. Density-functional expansion methods: Grand challenges.

    Science.gov (United States)

    Giese, Timothy J; York, Darrin M

    2012-03-01

    We discuss the source of errors in semiempirical density functional expansion (VE) methods. In particular, we show that VE methods are capable of well-reproducing their standard Kohn-Sham density functional method counterparts, but suffer from large errors upon using one or more of these approximations: the limited size of the atomic orbital basis, the Slater monopole auxiliary basis description of the response density, and the one- and two-body treatment of the core-Hamiltonian matrix elements. In the process of discussing these approximations and highlighting their symptoms, we introduce a new model that supplements the second-order density-functional tight-binding model with a self-consistent charge-dependent chemical potential equalization correction; we review our recently reported method for generalizing the auxiliary basis description of the atomic orbital response density; and we decompose the first-order potential into a summation of additive atomic components and many-body corrections, and from this examination, we provide new insights and preliminary results that motivate and inspire new approximate treatments of the core-Hamiltonian.

  8. Ab initio derivation of model energy density functionals

    International Nuclear Information System (INIS)

    Dobaczewski, Jacek

    2016-01-01

    I propose a simple and manageable method that allows for deriving coupling constants of model energy density functionals (EDFs) directly from ab initio calculations performed for finite fermion systems. A proof-of-principle application allows for linking properties of finite nuclei, determined by using the nuclear nonlocal Gogny functional, to the coupling constants of the quasilocal Skyrme functional. The method does not rely on properties of infinite fermion systems but on the ab initio calculations in finite systems. It also allows for quantifying merits of different model EDFs in describing the ab initio results. (letter)

  9. Density content of nuclear symmetry energy from nuclear observables

    Indian Academy of Sciences (India)

    mail: ... The asymmetry arises due to the requirements that ... nuclear binding energies and the nuclear drip lines and has a crucial role in determining ... neutron-skin thickness based on covariance analysis [6] once again yields a strong cor-.

  10. 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)

  11. 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) ...

  12. Density functional and neural network analysis

    DEFF Research Database (Denmark)

    Jalkanen, K. J.; Suhai, S.; Bohr, Henrik

    1997-01-01

    Density functional theory (DFT) calculations have been carried out for hydrated L-alanine, L-alanyl-L-alanine and N-acetyl L-alanine N'-methylamide and examined with respect to the effect of water on the structure, the vibrational frequencies, vibrational absorption (VA) and vibrational circular...

  13. Nuclear physics at extreme energy density

    International Nuclear Information System (INIS)

    Mueller, B.

    1992-01-01

    This report discusses topics in the following areas: QCD transport theory; minijets in hadronic and nuclear collisions; lattice gauge theory; hadronic matter and other studies; and strong electromagnetic fields

  14. 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.

  15. Nuclear interaction potential in a folded-Yukawa model with diffuse densities

    International Nuclear Information System (INIS)

    Randrup, J.

    1975-09-01

    The folded-Yukawa model for the nuclear interaction potential is generalized to diffuse density distributions which are generated by folding a Yukawa function into sharp generating distributions. The effect of a finite density diffuseness or of a finite interaction range is studied. The Proximity Formula corresponding to the generalized model is derived and numerical comparison is made with the exact results. (8 figures)

  16. Linear scaling of density functional algorithms

    International Nuclear Information System (INIS)

    Stechel, E.B.; Feibelman, P.J.; Williams, A.R.

    1993-01-01

    An efficient density functional algorithm (DFA) that scales linearly with system size will revolutionize electronic structure calculations. Density functional calculations are reliable and accurate in determining many condensed matter and molecular ground-state properties. However, because current DFA's, including methods related to that of Car and Parrinello, scale with the cube of the system size, density functional studies are not routinely applied to large systems. Linear scaling is achieved by constructing functions that are both localized and fully occupied, thereby eliminating the need to calculate global eigenfunctions. It is, however, widely believed that exponential localization requires the existence of an energy gap between the occupied and unoccupied states. Despite this, the authors demonstrate that linear scaling can still be achieved for metals. Using a linear scaling algorithm, they have explicitly constructed localized, almost fully occupied orbitals for the quintessential metallic system, jellium. The algorithm is readily generalizable to any system geometry and Hamiltonian. They will discuss the conceptual issues involved, convergence properties and scaling for their new algorithm

  17. Progress on nuclear modifications of structure functions

    Directory of Open Access Journals (Sweden)

    Kumano S.

    2016-01-01

    Full Text Available We report progress on nuclear structure functions, especially on their nuclear modifications and a new tensor structure function for the deuteron. To understand nuclear structure functions is an important step toward describing nuclei and QCD matters from low to high densities and from low to high energies in terms of fundamental quark and gluon degrees of freedom beyond conventional hadron and nuclear physics. It is also practically important for understanding new phenomena in high-energy heavy-ion collisions at RHIC and LHC. Furthermore, since systematic errors of current neutrinooscillation experiments are dominated by uncertainties of neutrino-nucleus interactions, such studies are valuable for finding new physics beyond current framework. Next, a new tensor-polarized structure function b1 is discussed for the deuteron. There was a measurement by HERMES; however, its data are inconsistent with the conventional convolution estimate based on the standard deuteron model with D-state admixture. This fact suggests that a new hadronic phenomenon should exist in the tensor-polarized deuteron at high energies, and it will be experimentally investigated at JLab from the end of 2010’s.

  18. Statistical density of nuclear excited states

    Directory of Open Access Journals (Sweden)

    V. M. Kolomietz

    2015-10-01

    Full Text Available A semi-classical approximation is applied to the calculations of single-particle and statistical level densities in excited nuclei. Landau's conception of quasi-particles with the nucleon effective mass m* < m is used. The approach provides the correct description of the continuum contribution to the level density for realistic finite-depth potentials. It is shown that the continuum states does not affect significantly the thermodynamic calculations for sufficiently small temperatures T ≤ 1 MeV but reduce strongly the results for the excitation energy at high temperatures. By use of standard Woods - Saxon potential and nucleon effective mass m* = 0.7m the A-dependency of the statistical level density parameter K was evaluated in a good qualitative agreement with experimental data.

  19. Parity dependence of the nuclear level density at high excitation

    International Nuclear Information System (INIS)

    Rao, B.V.; Agrawal, H.M.

    1995-01-01

    The basic underlying assumption ρ(l+1, J)=ρ(l, J) in the level density function ρ(U, J, π) has been checked on the basis of high quality data available on individual resonance parameters (E 0 , Γ n , J π ) for s- and p-wave neutrons in contrast to the earlier analysis where information about p-wave resonance parameters was meagre. The missing level estimator based on the partial integration over a Porter-Thomas distribution of neutron reduced widths and the Dyson-Mehta Δ 3 statistic for the level spacing have been used to ascertain that the s- and p-wave resonance level spacings D(0) and D(1) are not in error because of spurious and missing levels. The present work does not validate the tacit assumption ρ(l+1, J)=ρ(l, J) and confirms that the level density depends upon parity at high excitation. The possible implications of the parity dependence of the level density on the results of statistical model calculations of nuclear reaction cross sections as well as on pre-compound emission have been emphasized. (orig.)

  20. Tables of nuclear level density parameters

    International Nuclear Information System (INIS)

    Chatterjee, A.; Ghosh, S.K.; Majumdar, H.

    1976-03-01

    The Renormalized Gas Model (RGM) has been used to calculate single particle level density parameters for more than 2000 nucleides over the range 9<=Z<=126 (15<=A<=338). Three separate tables present the elements on or near the valley of beta stability, neutron-rich fission fragment nucleides, and transitional nuclei, actinides and light-mass super heavy elements. Each table identifies the nucleus in terms of Z and N and presents the RGM deformation energy of binding, the total RGM structural energy correction over the free gas Fermi surface, and the level density parameter

  1. 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)

  2. 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...

  3. 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.

  4. Three-dimensional structure of low-density nuclear matter

    International Nuclear Information System (INIS)

    Okamoto, Minoru; Maruyama, Toshiki; Yabana, Kazuhiro; Tatsumi, Toshitaka

    2012-01-01

    We numerically explore the pasta structures and properties of low-density nuclear matter without any assumption on the geometry. We observe conventional pasta structures, while a mixture of the pasta structures appears as a metastable state at some transient densities. We also discuss the lattice structure of droplets.

  5. Three-dimensional structure of low-density nuclear matter

    Energy Technology Data Exchange (ETDEWEB)

    Okamoto, Minoru, E-mail: okamoto@nucl.ph.tsukuba.ac.jp [Graduate School of Pure and Applied Science, University of Tsukuba, Tennoudai 1-1-1, Tsukuba, Ibaraki 305-8571 (Japan); Advanced Science Research Center, Japan Atomic Energy Agency, Shirakata Shirane 2-4, Tokai, Ibaraki 319-1195 (Japan); Maruyama, Toshiki, E-mail: maruyama.toshiki@jaea.go.jp [Advanced Science Research Center, Japan Atomic Energy Agency, Shirakata Shirane 2-4, Tokai, Ibaraki 319-1195 (Japan); Graduate School of Pure and Applied Science, University of Tsukuba, Tennoudai 1-1-1, Tsukuba, Ibaraki 305-8571 (Japan); Yabana, Kazuhiro, E-mail: yabana@nucl.ph.tsukuba.ac.jp [Graduate School of Pure and Applied Science, University of Tsukuba, Tennoudai 1-1-1, Tsukuba, Ibaraki 305-8571 (Japan); Center of Computational Sciences, University of Tsukuba, Tennoudai 1-1-1, Tsukuba, Ibaraki 305-8571 (Japan); Tatsumi, Toshitaka, E-mail: tatsumi@ruby.scphys.kyoto-u.ac.jp [Department of Physics, Kyoto University, Kyoto 606-8502 (Japan)

    2012-07-09

    We numerically explore the pasta structures and properties of low-density nuclear matter without any assumption on the geometry. We observe conventional pasta structures, while a mixture of the pasta structures appears as a metastable state at some transient densities. We also discuss the lattice structure of droplets.

  6. Effect of vibrational states on nuclear level density

    International Nuclear Information System (INIS)

    Plujko, V. A.; Gorbachenko, O. M.

    2007-01-01

    Simple methods to calculate a vibrational enhancement factor of a nuclear level density with allowance for damping of collective state are considered. The results of the phenomenological approach and the microscopic quasiparticle-phonon model are compared. The practical method of calculation of a vibrational enhancement factor and level density parameters is recommended

  7. A density functional approach to ferrogels

    Science.gov (United States)

    Cremer, P.; Heinen, M.; Menzel, A. M.; Löwen, H.

    2017-07-01

    Ferrogels consist of magnetic colloidal particles embedded in an elastic polymer matrix. As a consequence, their structural and rheological properties are governed by a competition between magnetic particle-particle interactions and mechanical matrix elasticity. Typically, the particles are permanently fixed within the matrix, which makes them distinguishable by their positions. Over time, particle neighbors do not change due to the fixation by the matrix. Here we present a classical density functional approach for such ferrogels. We map the elastic matrix-induced interactions between neighboring colloidal particles distinguishable by their positions onto effective pairwise interactions between indistinguishable particles similar to a ‘pairwise pseudopotential’. Using Monte-Carlo computer simulations, we demonstrate for one-dimensional dipole-spring models of ferrogels that this mapping is justified. We then use the pseudopotential as an input into classical density functional theory of inhomogeneous fluids and predict the bulk elastic modulus of the ferrogel under various conditions. In addition, we propose the use of an ‘external pseudopotential’ when one switches from the viewpoint of a one-dimensional dipole-spring object to a one-dimensional chain embedded in an infinitely extended bulk matrix. Our mapping approach paves the way to describe various inhomogeneous situations of ferrogels using classical density functional concepts of inhomogeneous fluids.

  8. Clustering and Symmetry Energy in a Low Density Nuclear Gas

    International Nuclear Information System (INIS)

    Kowalski, S.; Natowitz, J.B.; Shlomo, S.; Wada, R.; Hagel, K.; Wang, J.; Materna, T.; Chen, Z.; Ma, Y.G.; Qin, L.; Botvina, A.S.; Fabris, D.; Lunardon, M.; Moretto, S.; Nebbia, G.; Pesente, S.; Rizzi, V.; Viesti, G.; Cinausero, M.; Prete, G.; Keutgen, T.; El Masri, Y.; Majka, Z.; Ono, A.

    2007-01-01

    Temperature and density dependent symmetry energy coefficients have been derived from isoscaling analyses of the yields of nuclei with A= 64 Zn projectiles with 92 Mo and 197 Au target nuclei. The symmetry energies at low density are larger than those obtained in mean field calculations, reflecting the clustering of low density nuclear matter. They are in quite good agreement with results of a recently proposed Virial Equation of State calculation

  9. 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

  10. 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.

  11. Functional derivative of noninteracting kinetic energy density functional

    International Nuclear Information System (INIS)

    Liu Shubin; Ayers, Paul W.

    2004-01-01

    Proofs from different theoretical frameworks, namely, the Hohenbergh-Kohn theorems, the Kohn-Sham scheme, and the first-order density matrix representation, have been presented in this paper to show that the functional derivative of the noninteracting kinetic energy density functional can uniquely be expressed as the negative of the Kohn-Sham effective potential, arbitrary only to an additive orbital-independent constant. Key points leading to the current result as well as confusion about the quantity in the literature are briefly discussed

  12. 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.

  13. Density functional study of gamma-aminopropyltriethoxysilane

    International Nuclear Information System (INIS)

    Bistricic, L; Volovsek, V; Daani, V; Leskovac, M

    2006-01-01

    Density functional theory calculations using Becke's three-parameter exchange functional in combination with the Lee-Young-Parr correlation functional (B3-LYP) and standard 6-311 + G(d,p) basis set were carried out to study the conformational stability and vibrational spectra of gamma-aminopropyltriethoxysilane. Calculations reveal the existence of two stable conformers trans and gauche. The calculated energy for the gauche conformation was found to be 608 cm -1 above the minimum energy of the trans conformation. Temperature dependence of Raman spectra of liquid APTES and DFT calculation enabled us to identify the vibrational bands characteristic for both conformers. It has been shown that there is an increase in the population of gauche conformer with increasing temperature

  14. 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.

  15. Modulation Based on Probability Density Functions

    Science.gov (United States)

    Williams, Glenn L.

    2009-01-01

    A proposed method of modulating a sinusoidal carrier signal to convey digital information involves the use of histograms representing probability density functions (PDFs) that characterize samples of the signal waveform. The method is based partly on the observation that when a waveform is sampled (whether by analog or digital means) over a time interval at least as long as one half cycle of the waveform, the samples can be sorted by frequency of occurrence, thereby constructing a histogram representing a PDF of the waveform during that time interval.

  16. Density Functional Simulation of a Breaking Nanowire

    DEFF Research Database (Denmark)

    Nakamura, A.; Brandbyge, Mads; Hansen, Lars Bruno

    1999-01-01

    to a specific number of eigenchannels. The transitions between plateaus can be abrupt in connection with structural rearrangements or extend over a few a of elongation. The interplay between conductance modes and structural deformation is discussed by means of the eigenchannel transmission probabilities.......We study the deformation and breaking of an atomic-sized sodium wire using density functional simulations. The wire deforms through sudden atomic rearrangements and smoother atomic displacements. The conductance of the wire exhibits plateaus at integer values in units of 2e(2)/h corresponding...

  17. Nuclear matter studies with density-dependent meson-nucleon coupling constants

    International Nuclear Information System (INIS)

    Banerjee, M.K.; Tjon, J.A.; Banerjee, M.K.; Tjon, J.A.

    1997-01-01

    Due to the internal structure of the nucleon, we should expect, in general, that the effective meson nucleon parameters may change in nuclear medium. We study such changes by using a chiral confining model of the nucleon. We use density-dependent masses for all mesons except the pion. Within a Dirac-Brueckner analysis, based on the relativistic covariant structure of the NN amplitude, we show that the effect of such a density dependence in the NN interaction on the saturation properties of nuclear matter, while not large, is quite significant. Due to the density dependence of the g σNN , as predicted by the chiral confining model, we find, in particular, a looping behavior of the binding energy at saturation as a function of the saturation density. A simple model is described, which exhibits looping and which is shown to be mainly caused by the presence of a peak in the density dependence of the medium modified σN coupling constant at low density. The effect of density dependence of the coupling constants and the meson masses tends to improve the results for E/A and density of nuclear matter at saturation. From the present study we see that the relationship between binding energy and saturation density may not be as universal as found in nonrelativistic studies and that more model dependence is exhibited once medium modifications of the basic nuclear interactions are considered. copyright 1997 The American Physical Society

  18. 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.)

  19. 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.

  20. 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 density approximation (LDA); we demonstrate its efficiency, statistical errors, and bias in the estimation of the free energy per electron for a diamond structure silicon. The bias is small compared to the fluctuations and is independent of system size. In addition to calculating the free energy itself, one can also use the method to calculate its derivatives and obtain the equations of state.

  1. On the way to a microscopic derivation of covariant density functionals in nuclei

    Science.gov (United States)

    Ring, Peter

    2018-02-01

    Several methods are discussed to derive covariant density functionals from the microscopic input of bare nuclear forces. In a first step there are semi-microscopic functionals, which are fitted to ab-initio calculations of nuclear matter and depend in addition on very few phenomenological parameters. They are able to describe nuclear properties with the same precision as fully phenomenological functionals. In a second step we present first relativistic Brueckner-Hartree-Fock calculations in finite nuclei in order to study properties of such functionals, which cannot be obtained from nuclear matter calculations.

  2. Covariant density functional theory: predictive power and first attempts of a microscopic derivation

    Science.gov (United States)

    Ring, Peter

    2018-05-01

    We discuss systematic global investigations with modern covariant density functionals. The number of their phenomenological parameters can be reduced considerable by using microscopic input from ab-initio calculations in nuclear matter. The size of the tensor force is still an open problem. Therefore we use the first full relativistic Brueckner-Hartree-Fock calculations in finite nuclear systems in order to study properties of such functionals, which cannot be obtained from nuclear matter calculations.

  3. Covariant density functional theory: predictive power and first attempts of a microscopic derivation

    Directory of Open Access Journals (Sweden)

    Ring Peter

    2018-01-01

    Full Text Available We discuss systematic global investigations with modern covariant density functionals. The number of their phenomenological parameters can be reduced considerable by using microscopic input from ab-initio calculations in nuclear matter. The size of the tensor force is still an open problem. Therefore we use the first full relativistic Brueckner-Hartree-Fock calculations in finite nuclear systems in order to study properties of such functionals, which cannot be obtained from nuclear matter calculations.

  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. A density functional for sparse matter

    DEFF Research Database (Denmark)

    Langreth, D.C.; Lundqvist, Bengt; Chakarova-Kack, S.D.

    2009-01-01

    forces in molecules, to adsorbed molecules, like benzene, naphthalene, phenol and adenine on graphite, alumina and metals, to polymer and carbon nanotube (CNT) crystals, and hydrogen storage in graphite and metal-organic frameworks (MOFs), and to the structure of DNA and of DNA with intercalators......Sparse matter is abundant and has both strong local bonds and weak nonbonding forces, in particular nonlocal van der Waals (vdW) forces between atoms separated by empty space. It encompasses a broad spectrum of systems, like soft matter, adsorption systems and biostructures. Density-functional...... theory (DFT), long since proven successful for dense matter, seems now to have come to a point, where useful extensions to sparse matter are available. In particular, a functional form, vdW-DF (Dion et al 2004 Phys. Rev. Lett. 92 246401; Thonhauser et al 2007 Phys. Rev. B 76 125112), has been proposed...

  6. Systematics of nuclear mass and level density formulas

    Energy Technology Data Exchange (ETDEWEB)

    Nakamura, Hisashi [Fuji Electric Co. Ltd., Kawasaki, Kanagawa (Japan)

    1998-03-01

    The phenomenological models of the nuclear mass and level density are close related to each other, the nuclear ground and excited state properties are described by using the parameter systematics on the mass and level density formulas. The main aim of this work is to provide in an analytical framework the improved energy dependent shell, pairing and deformation corrections generalized to the collective enhancement factors, which offer a systematic prescription over a great number of nuclear reaction cross sections. The new formulas are shown to be in close agreement with not only the empirical nuclear mass data but the measured slow neutron resonance spacings, and experimental systematics observed in the excitation energy dependent properties. (author)

  7. 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.

  8. Self-contained filtered density function

    International Nuclear Information System (INIS)

    Nouri, Arash G.; Pope, Stephen B.

    2017-01-01

    The filtered density function (FDF) closure is extended to a “self-contained” format to include the subgrid-scale (SGS) statistics of all of the hydro-thermo-chemical variables in turbulent flows. These are the thermodynamic pressure, the specific internal energy, the velocity vector, and the composition field. In this format, the model is comprehensive and facilitates large-eddy simulation (LES) of flows at both low and high compressibility levels. A transport equation is developed for the joint pressure-energy-velocity-composition filtered mass density function (PEVC-FMDF). In this equation, the effect of convection appears in closed form. The coupling of the hydrodynamics and thermochemistry is modeled via a set of stochastic differential equation for each of the transport variables. This yields a self-contained SGS closure. We demonstrated how LES is conducted of a turbulent shear flow with transport of a passive scalar. Finally, the consistency of the PEVC-FMDF formulation is established, and its overall predictive capability is appraised via comparison with direct numerical simulation (DNS) data.

  9. Self-contained filtered density function

    Science.gov (United States)

    Nouri, A. G.; Nik, M. B.; Givi, P.; Livescu, D.; Pope, S. B.

    2017-09-01

    The filtered density function (FDF) closure is extended to a "self-contained" format to include the subgrid-scale (SGS) statistics of all of the hydro-thermo-chemical variables in turbulent flows. These are the thermodynamic pressure, the specific internal energy, the velocity vector, and the composition field. In this format, the model is comprehensive and facilitates large-eddy simulation (LES) of flows at both low and high compressibility levels. A transport equation is developed for the joint pressure-energy-velocity-composition filtered mass density function (PEVC-FMDF). In this equation, the effect of convection appears in closed form. The coupling of the hydrodynamics and thermochemistry is modeled via a set of stochastic differential equation for each of the transport variables. This yields a self-contained SGS closure. For demonstration, LES is conducted of a turbulent shear flow with transport of a passive scalar. The consistency of the PEVC-FMDF formulation is established, and its overall predictive capability is appraised via comparison with direct numerical simulation (DNS) data.

  10. 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.

  11. Velocity fields and transition densities in nuclear collective modes

    Energy Technology Data Exchange (ETDEWEB)

    Stringari, S [Dipartimento di Matematica e Fisica, Libera Universita di Trento, Italy

    1979-08-13

    The shape of the deformations occurring in nuclear collective modes is investigated by means of a microscopic approach. Analytical solutions of the equations of motion are obtained by using simplified nuclear potentials. It is found that the structure of the velocity field and of the transition density of low-lying modes is considerably different from the predictions of irrotational hydrodynamic models. The low-lying octupole state is studied in particular detail by using the Skyrme force.

  12. RPA correlations and nuclear densities in relativistic mean field approach

    International Nuclear Information System (INIS)

    Van Giai, N.; Liang, H.Z.; Meng, J.

    2007-02-01

    The relativistic mean field approach (RMF) is well known for describing accurately binding energies and nucleon distributions in atomic nuclei throughout the nuclear chart. The random phase approximation (RPA) built on top of the RMF is also a good framework for the study of nuclear excitations. Here, we examine the consequences of long range correlations brought about by the RPA on the neutron and proton densities as given by the RMF approach. (authors)

  13. Nuclear level density parameter 's dependence on angular momentum

    International Nuclear Information System (INIS)

    Aggarwal, Mamta; Kailas, S.

    2009-01-01

    Nuclear level densities represent a very important ingredient in the statistical Model calculations of nuclear reaction cross sections and help to understand the microscopic features of the excited nuclei. Most of the earlier experimental nuclear level density measurements are confined to low excitation energy and low spin region. A recent experimental investigation of nuclear level densities in high excitation energy and angular momentum domain with some interesting results on inverse level density parameter's dependence on angular momentum in the region around Z=50 has motivated us to study and analyse these experimental results in a microscopic theoretical framework. In the experiment, heavy ion fusion reactions are used to populate the excited and rotating nuclei and measured the α particle evaporation spectra in coincidence with ray multiplicity. Residual nuclei are in the range of Z R 48-55 with excitation energy range 30 to 40 MeV and angular momentum in 10 to 25. The inverse level density parameter K is found to be in the range of 9.0 - 10.5 with some exceptions

  14. Comparison of density estimators. [Estimation of probability density functions

    Energy Technology Data Exchange (ETDEWEB)

    Kao, S.; Monahan, J.F.

    1977-09-01

    Recent work in the field of probability density estimation has included the introduction of some new methods, such as the polynomial and spline methods and the nearest neighbor method, and the study of asymptotic properties in depth. This earlier work is summarized here. In addition, the computational complexity of the various algorithms is analyzed, as are some simulations. The object is to compare the performance of the various methods in small samples and their sensitivity to change in their parameters, and to attempt to discover at what point a sample is so small that density estimation can no longer be worthwhile. (RWR)

  15. Density functional approach for pairing in finite size systems

    International Nuclear Information System (INIS)

    Hupin, G.

    2011-09-01

    The combination of functional theory where the energy is written as a functional of the density, and the configuration mixing method, provides an efficient description of nuclear ground and excited state properties. The specific pathologies that have been recently observed, show the lack of a clear underlying justification associated to the breaking and the restoration of symmetries within density functional theory. This thesis focuses on alternative treatments of pairing correlations in finite many body systems that consider the breaking and the restoration of the particle number conservation. The energy is written as a functional of a projected quasi-particle vacuum and can be linked to the one obtained within the configuration mixing framework. This approach has been applied to make the projection either before or after the application of the variational principle. It is more flexible than the usual configuration mixing method since it can handle more general effective interactions than the latter. The application to the Krypton isotopes shows the feasibility and the efficiency of the method to describe pairing near closed shell nuclei. Following a parallel path, a theory where the energy is written as a functional of the occupation number and natural orbitals is proposed. The new functional is benchmarked in an exactly solvable model, the pairing Hamiltonian. The efficiency and the applicability of the new theory have been tested for various pairing strengths, single particle energy spectra and numbers of particles. (author)

  16. A Combined Probe-Molecule, Mössbauer, Nuclear Resonance Vibrational Spectroscopy, and Density Functional Theory Approach for Evaluation of Potential Iron Active Sites in an Oxygen Reduction Reaction Catalyst

    Energy Technology Data Exchange (ETDEWEB)

    Kneebone, Jared L. [Univ. of Rochester, Rochester, NY (United States); Daifuku, Stephanie L. [Univ. of Rochester, Rochester, NY (United States); Kehl, Jeffrey A. [Univ. of Rochester, Rochester, NY (United States); Wu, Gang [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Chung, Hoon T. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Hu, Michael Y. [Argonne National Lab. (ANL), Argonne, IL (United States); Alp, E. Ercan [Argonne National Lab. (ANL), Argonne, IL (United States); More, Karren L. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Zelenay, Piotr [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Holby, Edward F. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Neidig, Michael L. [Univ. of Rochester, Rochester, NY (United States)

    2017-07-06

    While non-precious metal M-N-C (M = Fe or Co) catalysts have been developed that are effective for the oxygen reduction reaction in polymer electrolyte fuel cells, no consensus has yet been reached regarding the nature of the M sites in these heterogeneous catalysts that are responsible for reaction with dioxygen (O2). While multiple studies have developed correlations between Fe distributions in as-prepared catalysts and ORR activity, the direct identification of sites reactive towards O2 or O2-analog molecules remains a significant challenge. In the present study, we demonstrate a new approach to identifying and characterizing potential Fe active sites in complex ORR catalysts that combines an effective probe molecule (NO(g)) Mössbauer spectroscopy and nuclear resonance vibrational spectroscopy (NRVS) with density functional theory (DFT) calculations. Mössbauer spectroscopic studies demonstrate that NO(g) treatment of electrochemically reduced PANI-57Fe-C leads to selective reaction with only a sub-set of the Fe species present. Nuclear resonance vibrational spectroscopic studies identified new Fe-ligand vibrations associated with the site reactive towards NO(g). DFT calculations of vibrational properties of a small selection of previously proposed active site structures suggest that graphene zig-zag edge hosted Fe-N structures may be responsible for the observed vibrational behavior with NO(g) probe molecules. Moreover, such sites are likely also reactive to O2, possibly serving as the ORR active sites in the synthesized materials.

  17. 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

  18. Simulations of cold nuclear matter at sub-saturation densities

    Energy Technology Data Exchange (ETDEWEB)

    Giménez Molinelli, P.A., E-mail: pagm@df.uba.ar [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and IFIBA, CONICET, Ciudad Universitaria, Buenos Aires 1428 (Argentina); Nichols, J.I. [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and IFIBA, CONICET, Ciudad Universitaria, Buenos Aires 1428 (Argentina); López, J.A. [Department of Physics, University of Texas at El Paso, El Paso, TX 79968 (United States); Dorso, C.O. [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and IFIBA, CONICET, Ciudad Universitaria, Buenos Aires 1428 (Argentina)

    2014-03-01

    Ideal nuclear matter is expected to undergo a first order phase transition at the thermodynamic limit. At such phase transitions the size of density fluctuations (bubbles or droplets) scale with the size of the system. This means that simulations of nuclear matter at sub-saturation densities will inexorably suffer from what is vaguely referred to as “finite size effects”. It is usually thought that these finite size effects can be diminished by imposing periodic boundary conditions and making the system large enough, but as we show in this work, that is actually not the case at sub-saturation densities. In this paper we analyze the equilibrium configurations of molecular dynamics simulations of a classical model for symmetric ideal (uncharged) nuclear matter at sub-saturation densities and low temperatures, where phase coexistence is expected at the thermodynamic limit. We show that the most stable configurations in this density range are almost completely determined by artificial aspects of the simulations (i.e. boundary conditions) and can be predicted analytically by surface minimization. This result is very general and is shown to hold true for several well known semi-classical models of nuclear interaction and even for a simple Lennard-Jones potential. Also, in the limit of very large systems, when “small size” effects can be neglected, those equilibrium configurations seem to be restricted to a few structures reminiscent to the “Pasta Phases” expected in Neutron Star matter, but arising from a completely different origin: In Neutron Star matter, the non-homogeneous structures arise from a competition between nuclear and Coulomb interactions while for ideal nuclear matter they emerge from finite (yet not “small”) size effects. The role of periodic boundary conditions and finite size effects in Neutron Star matter simulations are reexamined.

  19. Nature of isomerism of solid isothiourea salts, inhibitors of nitric oxide synthases, as studied by 1H-14N nuclear quadrupole double resonance, X-ray, and density functional theory/quantum theory of atoms in molecules.

    Science.gov (United States)

    Latosińska, J N; Latosińska, M; Seliger, J; Žagar, V; Maurin, J K; Kazimierczuk, Z

    2012-02-09

    Isothioureas, inhibitors of nitric oxide synthases, have been studied experimentally in solid state by nuclear quadrupole double resonance (NQDR) and X-ray methods and theoretically by the quantum theory of atoms in molecules/density functional theory. Resonance frequencies on (14)N have been detected and assigned to particular nitrogen sites in each molecule. The crystal packings of (S)-3,4-dichlorobenzyl-N-methylisothiouronium chloride with the disordered chlorine positions in benzene ring and (S)-butyloisothiouronium bromide have been resolved in X-ray diffraction studies. (14)N NQDR spectra have been found good indicators of isomer type and strength of intra- or intermolecular N-H···X (X = Cl, Br) interactions. From among all salts studied, only for (S)-2,3,4,5,6-pentabromobenzylisothiouronium chloride are both nitrogen sites equivalent, which has been explained by the slow exchange. This unique structural feature can be a key factor in the high biological activity of (S)-2,3,4,5,6-pentabromobenzylisothiouronium salts.

  20. When Density Functional Approximations Meet Iron Oxides.

    Science.gov (United States)

    Meng, Yu; Liu, Xing-Wu; Huo, Chun-Fang; Guo, Wen-Ping; Cao, Dong-Bo; Peng, Qing; Dearden, Albert; Gonze, Xavier; Yang, Yong; Wang, Jianguo; Jiao, Haijun; Li, Yongwang; Wen, Xiao-Dong

    2016-10-11

    Three density functional approximations (DFAs), PBE, PBE+U, and Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE), were employed to investigate the geometric, electronic, magnetic, and thermodynamic properties of four iron oxides, namely, α-FeOOH, α-Fe 2 O 3 , Fe 3 O 4 , and FeO. Comparing our calculated results with available experimental data, we found that HSE (a = 0.15) (containing 15% "screened" Hartree-Fock exchange) can provide reliable values of lattice constants, Fe magnetic moments, band gaps, and formation energies of all four iron oxides, while standard HSE (a = 0.25) seriously overestimates the band gaps and formation energies. For PBE+U, a suitable U value can give quite good results for the electronic properties of each iron oxide, but it is challenging to accurately get other properties of the four iron oxides using the same U value. Subsequently, we calculated the Gibbs free energies of transformation reactions among iron oxides using the HSE (a = 0.15) functional and plotted the equilibrium phase diagrams of the iron oxide system under various conditions, which provide reliable theoretical insight into the phase transformations of iron oxides.

  1. 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.

  2. Combined backscatter and transmission method for nuclear density gauge

    Directory of Open Access Journals (Sweden)

    Golgoun Seyed Mohammad

    2015-01-01

    Full Text Available Nowadays, the use of nuclear density gauges, due to the ability to work in harsh industrial environments, is very common. In this study, to reduce error related to the ρ of continuous measuring density, the combination of backscatter and transmission are used simultaneously. For this reason, a 137Cs source for Compton scattering dominance and two detectors are simulated by MCNP4C code for measuring the density of 3 materials. Important advantages of this combined radiometric gauge are diminished influence of μ and therefore improving linear regression.

  3. Unified model of nuclear mass and level density formulas

    International Nuclear Information System (INIS)

    Nakamura, Hisashi

    2001-01-01

    The objective of present work is to obtain a unified description of nuclear shell, pairing and deformation effects for both ground state masses and level densities, and to find a new set of parameter systematics for both the mass and the level density formulas on the basis of a model for new single-particle state densities. In this model, an analytical expression is adopted for the anisotropic harmonic oscillator spectra, but the shell-pairing correlation are introduced in a new way. (author)

  4. CSR of Lanzhou and nuclear physics at high densities

    International Nuclear Information System (INIS)

    Zhuang Pengfei; Zhao Weiqin

    1999-01-01

    The possibility to produce highly dense nuclear matter at CSR of Lanzhou and the corresponding signals at final state are discussed. Especially, the maximum baryon density reached at CSR is estimated, and the subthreshold production and hadronic flow risen from the partial restoration of chiral symmetry at CSR energies are analyzed

  5. Landau parameters for finite range density dependent nuclear interactions

    International Nuclear Information System (INIS)

    Farine, M.

    1997-01-01

    The Landau parameters represent the effective particle-hole interaction at Fermi level. Since between the physical observables and the Landau parameters there is a direct relation their derivation from an effective interaction is of great interest. The parameter F 0 determines the incompressibility K of the system. The parameter F 1 determines the effective mass (which controls the level density at the Fermi level). In addition, F 0 ' determines the symmetry energy, G 0 the magnetic susceptibility, and G 0 ' the pion condensation threshold in nuclear matter. This paper is devoted to a general derivation of Landau parameters for an interaction with density dependent finite range terms. Particular carefulness is devoted to the inclusion of rearrangement terms. This report is part of a larger project which aims at defining a new nuclear interaction improving the well-known D1 force of Gogny et al. for describing the average nuclear properties and exotic nuclei and satisfying, in addition, the sum rules

  6. Density Functional Methods for Shock Physics and High Energy Density Science

    Science.gov (United States)

    Desjarlais, Michael

    2017-06-01

    Molecular dynamics with density functional theory has emerged over the last two decades as a powerful and accurate framework for calculating thermodynamic and transport properties with broad application to dynamic compression, high energy density science, and warm dense matter. These calculations have been extensively validated against shock and ramp wave experiments, are a principal component of high-fidelity equation of state generation, and are having wide-ranging impacts on inertial confinement fusion, planetary science, and shock physics research. In addition to thermodynamic properties, phase boundaries, and the equation of state, one also has access to electrical conductivity, thermal conductivity, and lower energy optical properties. Importantly, all these properties are obtained within the same theoretical framework and are manifestly consistent. In this talk I will give a brief history and overview of molecular dynamics with density functional theory and its use in calculating a wide variety of thermodynamic and transport properties for materials ranging from ambient to extreme conditions and with comparisons to experimental data. I will also discuss some of the limitations and difficulties, as well as active research areas. Sandia 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.

  7. On an inversion procedure for nuclear transition densities

    International Nuclear Information System (INIS)

    Overveld, C.W.A.M. van.

    1985-01-01

    The aim of this thesis is to present a method by means of which experimental results can be analysed to establish transition densities of nuclear reactions. The necessity of such a method is explained together with the reaction theory involved. A chapter is devoted to the extension of a computer code for the scattering calculations in order to include the spin-orbit coupling. Detailed attention is paid to the mathematical and numerical properties of the method. The method is applied to some simple one-step reactions. The resulting transition densities are interpreted in terms of the shell model theory of nuclear structure. The final chapter deals with an entirely different approach to the extraction of transition densities from experimental data. Here the possibilities of the classical scattering theory as a method to solve the problem are studied. (Auth.)

  8. Nuclear level density variation with angular momentum induced shape transition

    International Nuclear Information System (INIS)

    Aggarwal, Mamta

    2016-01-01

    Variation of Nuclear level density (NLD) with the excitation energy and angular momentum in particular has been a topic of interest in the recent past and there have been continuous efforts in this direction on the theoretical and experimental fronts but a conclusive trend in the variation of nuclear level density parameter with angular momentum has not been achieved so far. A comprehensive investigation of N=68 isotones around the compound nucleus 119 Sb from neutron rich 112 Ru (Z=44) to neutron deficient 127 Pr (Z= 59) nuclei is presented to understand the angular momentum induced variations in inverse level density parameter and the possible influence of deformation and structural transitions on the variations on NLd

  9. Combinatorial nuclear level density by a Monte Carlo method

    International Nuclear Information System (INIS)

    Cerf, N.

    1994-01-01

    We present a new combinatorial method for the calculation of the nuclear level density. It is based on a Monte Carlo technique, in order to avoid a direct counting procedure which is generally impracticable for high-A nuclei. The Monte Carlo simulation, making use of the Metropolis sampling scheme, allows a computationally fast estimate of the level density for many fermion systems in large shell model spaces. We emphasize the advantages of this Monte Carlo approach, particularly concerning the prediction of the spin and parity distributions of the excited states,and compare our results with those derived from a traditional combinatorial or a statistical method. Such a Monte Carlo technique seems very promising to determine accurate level densities in a large energy range for nuclear reaction calculations

  10. Influence of tracks densities in solid state nuclear track detectors

    International Nuclear Information System (INIS)

    Guedes O, S.; Hadler N.; Lunes, P.; Saenz T, C.

    1996-01-01

    When Solid State Nuclear Track Detectors (SSNTD) is employed to measure nuclear tracks produced mainly by fission fragments and alpha particles, it is considered that the tracks observation work is performed under an efficiency, ε 0 , which is independent of the track density (number of tracks/area unit). There are not published results or experimental data supporting such an assumption. In this work the dependence of ε 0 with track density is studied basing on experimental data. To perform this, pieces of CR-39 cut from a sole 'mother sheet' were coupled to thin uranium films for different exposition times and the resulting ratios between track density and exposition time were compared. Our results indicate that ε 0 is constant for track densities between 10 3 and 10 5 cm -2 . At our etching conditions track overlapping makes impossible the counting for densities around 1.7 x 10 5 cm -2 . For track densities less than 10 3 cm -2 , ε 0 , was not observed to be constant. (authors). 4 refs., 2 figs

  11. 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.

  12. 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

  13. 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.

  14. Local-scaling density-functional method: Intraorbit and interorbit density optimizations

    International Nuclear Information System (INIS)

    Koga, T.; Yamamoto, Y.; Ludena, E.V.

    1991-01-01

    The recently proposed local-scaling density-functional theory provides us with a practical method for the direct variational determination of the electron density function ρ(r). The structure of ''orbits,'' which ensures the one-to-one correspondence between the electron density ρ(r) and the N-electron wave function Ψ({r k }), is studied in detail. For the realization of the local-scaling density-functional calculations, procedures for intraorbit and interorbit optimizations of the electron density function are proposed. These procedures are numerically illustrated for the helium atom in its ground state at the beyond-Hartree-Fock level

  15. Dipole rescattering and the nuclear structure function

    Energy Technology Data Exchange (ETDEWEB)

    Carvalho, F. [Depto de Ciencias Exatas e da Terra, Universidade Federal de Sao Paulo, SP (Brazil); Goncalves, V. P. [Instituto de Fisica e Matematica, Universidade Federal de Pelotas, Caixa Postal 354, CEP 96010-900, Pelotas, RS (Brazil); Navarra, F. S.; Oliveira, E. G. [Instituto de Fisica, Universidade de Sao Paulo Rua do Matao, Travessa R, 187, 05508-090 Sao Paulo, SP (Brazil)

    2013-03-25

    In the framework of the dipole model, we study the effects of the dipole multiple scatterings in a nuclear target and compute the nuclear structure function. We compare different unitarization schemes and confront our results with the E665 data.

  16. Bone mineral density, adiposity and cognitive functions

    Directory of Open Access Journals (Sweden)

    Hamid R Sohrabi

    2015-02-01

    Full Text Available Cognitive decline and dementia due to Alzheimer’s disease have been associated with genetic, lifestyle, and environmental factors. A number of potentially modifiable risk factors should be taken into account when preventive or ameliorative interventions targeting dementia and its preclinical stages are investigated. Bone mineral density (BMD and body composition are two such potentially modifiable risk factors, and their association with cognitive decline was investigated in this study. 164 participants, aged 34 to 87 years old (62.78±9.27, were recruited for this longitudinal study and underwent cognitive and clinical examinations at baseline and after three years. Blood samples were collected for apolipoprotein E (APOE genotyping and dual energy x-ray absorptiometry (DXA was conducted at the same day as cognitive assessment. Using hierarchical regression analysis, we found that BMD and lean body mass, as measured using DXA were significant predictors of episodic memory. Age, gender, APOE status and premorbid IQ were controlled for. Specifically, the List A learning from California Verbal Learning Test was significantly associated with BMD and lean mass both at baseline and at follow up assessment. Our findings indicate that there is a significant association between BMD and lean body mass and episodic verbal learning. While the involvement of modifiable lifestyle factors in human cognitive function has been examined in different studies, there is a need for further research to understand the potential underlying mechanisms.

  17. 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.

  18. 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.

  19. Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment.

    Science.gov (United States)

    Dresselhaus, Thomas; Neugebauer, Johannes; Knecht, Stefan; Keller, Sebastian; Ma, Yingjin; Reiher, Markus

    2015-01-28

    We present the first implementation of a density matrix renormalization group algorithm embedded in an environment described by density functional theory. The frozen density embedding scheme is used with a freeze-and-thaw strategy for a self-consistent polarization of the orbital-optimized wavefunction and the environmental densities with respect to each other.

  20. Angular momentum dependence of the nuclear level density parameter

    International Nuclear Information System (INIS)

    Aggarwal, Mamta; Kailas, S.

    2010-01-01

    Dependence of nuclear level density parameter on the angular momentum and temperature is investigated in a theoretical framework using the statistical theory of hot rotating nuclei. The structural effects are incorporated by including shell correction, shape, and deformation. The nuclei around Z≅50 with an excitation energy range of 30 to 40 MeV are considered. The calculations are in good agreement with the experimentally deduced inverse level density parameter values especially for 109 In, 113 Sb, 122 Te, 123 I, and 127 Cs nuclei.

  1. 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.

  2. Density functional theory and multiscale materials modeling

    Indian Academy of Sciences (India)

    One of the vital ingredients in the theoretical tools useful in materials modeling at all the length scales of interest is the concept of density. In the microscopic length scale, it is the electron density that has played a major role in providing a deeper understanding of chemical binding in atoms, molecules and solids.

  3. Graphene on metals: A van der Waals density functional study

    DEFF Research Database (Denmark)

    Vanin, Marco; Mortensen, Jens Jørgen; Kelkkanen, Kari André

    2010-01-01

    We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Co, Ni, Pd, Ag, Au, Cu, Pt, and Al(111) surfaces. In contrast to the local-density approximation (LDA) which predicts relatively strong binding for Ni...

  4. Calculation of nuclear spin-spin coupling constants using frozen density embedding

    Energy Technology Data Exchange (ETDEWEB)

    Götz, Andreas W., E-mail: agoetz@sdsc.edu [San Diego Supercomputer Center, University of California San Diego, 9500 Gilman Dr MC 0505, La Jolla, California 92093-0505 (United States); Autschbach, Jochen [Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000 (United States); Visscher, Lucas, E-mail: visscher@chem.vu.nl [Amsterdam Center for Multiscale Modeling (ACMM), VU University Amsterdam, Theoretical Chemistry, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands)

    2014-03-14

    We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects in the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.

  5. 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.

  6. Nuclear inelastic scattering and density functional theory studies of a one-dimensional spin crossover [Fe(1,2,4-triazole)2(1,2,4-triazolato)](BF4) molecular chain.

    Science.gov (United States)

    Jenni, Kevin; Scherthan, Lena; Faus, Isabelle; Marx, Jennifer; Strohm, Cornelius; Herlitschke, Marcus; Wille, Hans-Christian; Würtz, Peter; Schünemann, Volker; Wolny, Juliusz A

    2017-07-26

    Nuclear inelastic scattering (NIS) experiments have been performed in order to study the vibrational dynamics of the low- and high-spin states of the polynuclear 1D spin crossover compound [Fe(1,2,4-triazole) 2 (1,2,4-triazolato)](BF 4 ) (1). Density functional theory (DFT) calculations using the functional B3LYP* and the basis set CEP-31G for heptameric and nonameric models of the compound yielded the normal vibrations and electronic energies for high-spin and low-spin isomers of three models differing in the distribution of anionic trz - ligands and BF 4 - anions. On the basis of the obtained energies a structural model with a centrosymmetric Fe(trzH) 4 (trz - ) 2 coordination core of the mononuclear unit of the chain is proposed. The obtained distribution of the BF 4 - counteranions in the proposed structure is similar to that obtained on the basis of X-ray powder diffraction studies by Grossjean et al. (Eur. J. Inorg. Chem., 2013, 796). The NIS data of the system diluted to 10% Fe(ii) content in a 90% Zn(ii) matrix (compound (2)) show a characteristic change of the spectral pattern of the low-spin centres, compared to the low-spin phase of the parent Fe(ii) complex (1). DFT calculations reveal that this is caused by a change of the structure of the neighbours of the low-spin centres. The spectral pattern of the high-spin centres in (2) is within a good approximation identical to that of the high-spin Fe(ii) isomer of (1). The inspection of the molecular orbitals of the monomeric model systems of [Fe(trzH) 4 (trz - ) 2 ] and [Fe(trzH) 6 ], together with calculations of spin transition energies, point towards the importance of an electrostatic effect caused by the negatively charged ligands. This results in the stabilisation of the low-spin state of the complex containing the anionic ligand and shortening of the Fe-N(trz - ) compared to the Fe-N(trzH) bond in high-spin, but not in low-spin [Fe(trzH) 4 (trz - ) 2 ].

  7. Development of density and moisture gauge by nuclear techniques

    International Nuclear Information System (INIS)

    Mangelaviraj, V.; Karasuddhi, P.; Banchornthevakal, V.; Punyachaiya, S.

    1981-08-01

    A combined soil moisture/density gauge using nuclear technique was developed. Simultaneous density and moisture measurements can take place by means of gamma and neutron sources which are attached to the moisture probe. Backscattered gamma radiation giving information on density is detected by a G.M. counter while slow neutron radiation containing moisture information is detected by a boron-lined proportional counter. The instrument makes use of a 30 mCi americium 241-beryllium neutron source and a 10 mCi cesium 137 gamma source. The instrument was calibrated using soil and sand filled in a 200 litre-barrel in laboratory and field work which was carried out to check the correctness of the calibration curves. (author)

  8. 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.

  9. Integrative structure and functional anatomy of a nuclear pore complex

    Science.gov (United States)

    Kim, Seung Joong; Fernandez-Martinez, Javier; Nudelman, Ilona; Shi, Yi; Zhang, Wenzhu; Raveh, Barak; Herricks, Thurston; Slaughter, Brian D.; Hogan, Joanna A.; Upla, Paula; Chemmama, Ilan E.; Pellarin, Riccardo; Echeverria, Ignacia; Shivaraju, Manjunatha; Chaudhury, Azraa S.; Wang, Junjie; Williams, Rosemary; Unruh, Jay R.; Greenberg, Charles H.; Jacobs, Erica Y.; Yu, Zhiheng; de La Cruz, M. Jason; Mironska, Roxana; Stokes, David L.; Aitchison, John D.; Jarrold, Martin F.; Gerton, Jennifer L.; Ludtke, Steven J.; Akey, Christopher W.; Chait, Brian T.; Sali, Andrej; Rout, Michael P.

    2018-03-01

    Nuclear pore complexes play central roles as gatekeepers of RNA and protein transport between the cytoplasm and nucleoplasm. However, their large size and dynamic nature have impeded a full structural and functional elucidation. Here we determined the structure of the entire 552-protein nuclear pore complex of the yeast Saccharomyces cerevisiae at sub-nanometre precision by satisfying a wide range of data relating to the molecular arrangement of its constituents. The nuclear pore complex incorporates sturdy diagonal columns and connector cables attached to these columns, imbuing the structure with strength and flexibility. These cables also tie together all other elements of the nuclear pore complex, including membrane-interacting regions, outer rings and RNA-processing platforms. Inwardly directed anchors create a high density of transport factor-docking Phe-Gly repeats in the central channel, organized into distinct functional units. This integrative structure enables us to rationalize the architecture, transport mechanism and evolutionary origins of the nuclear pore complex.

  10. Integrative structure and functional anatomy of a nuclear pore complex.

    Science.gov (United States)

    Kim, Seung Joong; Fernandez-Martinez, Javier; Nudelman, Ilona; Shi, Yi; Zhang, Wenzhu; Raveh, Barak; Herricks, Thurston; Slaughter, Brian D; Hogan, Joanna A; Upla, Paula; Chemmama, Ilan E; Pellarin, Riccardo; Echeverria, Ignacia; Shivaraju, Manjunatha; Chaudhury, Azraa S; Wang, Junjie; Williams, Rosemary; Unruh, Jay R; Greenberg, Charles H; Jacobs, Erica Y; Yu, Zhiheng; de la Cruz, M Jason; Mironska, Roxana; Stokes, David L; Aitchison, John D; Jarrold, Martin F; Gerton, Jennifer L; Ludtke, Steven J; Akey, Christopher W; Chait, Brian T; Sali, Andrej; Rout, Michael P

    2018-03-22

    Nuclear pore complexes play central roles as gatekeepers of RNA and protein transport between the cytoplasm and nucleoplasm. However, their large size and dynamic nature have impeded a full structural and functional elucidation. Here we determined the structure of the entire 552-protein nuclear pore complex of the yeast Saccharomyces cerevisiae at sub-nanometre precision by satisfying a wide range of data relating to the molecular arrangement of its constituents. The nuclear pore complex incorporates sturdy diagonal columns and connector cables attached to these columns, imbuing the structure with strength and flexibility. These cables also tie together all other elements of the nuclear pore complex, including membrane-interacting regions, outer rings and RNA-processing platforms. Inwardly directed anchors create a high density of transport factor-docking Phe-Gly repeats in the central channel, organized into distinct functional units. This integrative structure enables us to rationalize the architecture, transport mechanism and evolutionary origins of the nuclear pore complex.

  11. Trivial constraints on orbital-free kinetic energy density functionals

    Science.gov (United States)

    Luo, Kai; Trickey, S. B.

    2018-03-01

    Approximate kinetic energy density functionals (KEDFs) are central to orbital-free density functional theory. Limitations on the spatial derivative dependencies of KEDFs have been claimed from differential virial theorems. We identify a central defect in the argument: the relationships are not true for an arbitrary density but hold only for the minimizing density and corresponding chemical potential. Contrary to the claims therefore, the relationships are not constraints and provide no independent information about the spatial derivative dependencies of approximate KEDFs. A simple argument also shows that validity for arbitrary v-representable densities is not restored by appeal to the density-potential bijection.

  12. Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

    Science.gov (United States)

    Tao, Jianmin; Ye, Lin-Hui; Duan, Yuhua

    2017-12-01

    The primary goal of Kohn-Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao-Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew-Burke-Ernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree-Fock density yields the exchange and correlation energies in good agreement with the Optimized Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Finally, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.

  13. Orthogonal bases of radial functions for charge density refinements

    International Nuclear Information System (INIS)

    Restori, R.

    1990-01-01

    Charge density determination from X-ray measurements necessitates the evaluation of the Fourier-Bessel transforms of the radial functions used to expand the charge density. Analytical expressions are given here for four sets of orthogonal functions which can substitute for the 'traditional exponential functions' set in least-squares refinements. (orig.)

  14. 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,

  15. Calculations of nuclear energies using the energy density formalism

    International Nuclear Information System (INIS)

    Pu, W.W.T.

    1975-01-01

    The energy density formalism (EDF) is used to investigate two problems. In this formalism the energy of the nucleus is expressed as a functional of its density. The nucleus energy is obtained by minimizing the functional with respect to the density. The first problem has to do with the stability of nuclei having shapes of different degrees of central depression (bubble shapes). It is shown that the bubble shapes are energetically favorable only for unrealistically large nuclei. Particularly, the super heavy nucleus that has been suggested (Z = 114, N = 184) prefers a shape with constant central density. These results are in good agreement with earlier calculations using the liquid drop model. The second problem concerns an anomaly detected experimentally in the isotope shift of mercury. The isotope shifts among a long chain of mercury isotopes show a sudden change as the neutron number is reduced. In particular, the experimental result suggests that the effective size of the charge distributions of 183 Hg and 185 Hg are as large as that of 196 Hg. Such sudden changes in other nuclei have been attributed to a sudden onset of permanent quadruple deformation. In the case of mercury there is no experimental evidence for deformed shapes. It was, therefore, suggested that the proton distribution might develop a central depression in the lighter isotopes. The EDF is used to investigate the mercury isotope shift anomaly following the aforementioned suggestion. Specifically, nucleon densities with different degrees of central depression are generated. Energies corresponding to these densities are obtained. To allow for shell effects, nucleon densities are obtained from single-particle wave functions. Calculations are made for a few mercury isotopes, especially for 184 Hg. The results are that in all cases the energy is lower for densities corresponding to a solid spherical shape

  16. Improved Density Functional Tight Binding Potentials for Metalloid Aluminum Clusters

    Science.gov (United States)

    2016-06-01

    unlimited IMPROVED DENSITY-FUNCTIONAL TIGHT BINDING POTENTIALS FOR METALLOID ALUMINUM CLUSTERS by Joon H. Kim June 2016 Thesis Advisor...DATES COVERED Master’s thesis 4. TITLE AND SUBTITLE IMPROVED DENSITY-FUNCTIONAL TIGHT BINDING POTENTIALS FOR METALLOID ALUMINUM CLUSTERS 5. FUNDING...repulsive potentials for use in density-functional tight binding (DFTB) simulations of low-valence aluminum metalloid clusters . These systems are under

  17. Symmetry Energy as a Function of Density and Mass

    International Nuclear Information System (INIS)

    Danielewicz, Pawel; Lee, Jenny

    2007-01-01

    Energy in nuclear matter is, in practice, completely characterized at different densities and asymmetries, when the density dependencies of symmetry energy and of energy of symmetric matter are specified. The density dependence of the symmetry energy at subnormal densities produces mass dependence of nuclear symmetry coefficient and, thus, can be constrained by that latter dependence. We deduce values of the mass dependent symmetry coefficients, by using excitation energies to isobaric analog states. The coefficient systematic, for intermediate and high masses, is well described in terms of the symmetry coefficient values of a a V = (31.5-33.5) MeV for the volume coefficient and a a S = (9-12) MeV for the surface coefficient. These two further correspond to the parameter values describing density dependence of symmetry energy, of L∼95 MeV and K sym ∼25 MeV

  18. Nuclear threshold effects and neutron strength function

    International Nuclear Information System (INIS)

    Hategan, Cornel; Comisel, Horia

    2003-01-01

    One proves that a Nuclear Threshold Effect is dependent, via Neutron Strength Function, on Spectroscopy of Ancestral Neutron Threshold State. The magnitude of the Nuclear Threshold Effect is proportional to the Neutron Strength Function. Evidence for relation of Nuclear Threshold Effects to Neutron Strength Functions is obtained from Isotopic Threshold Effect and Deuteron Stripping Threshold Anomaly. The empirical and computational analysis of the Isotopic Threshold Effect and of the Deuteron Stripping Threshold Anomaly demonstrate their close relationship to Neutron Strength Functions. It was established that the Nuclear Threshold Effects depend, in addition to genuine Nuclear Reaction Mechanisms, on Spectroscopy of (Ancestral) Neutron Threshold State. The magnitude of the effect is proportional to the Neutron Strength Function, in their dependence on mass number. This result constitutes also a proof that the origins of these threshold effects are Neutron Single Particle States at zero energy. (author)

  19. 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.

  20. A comparative study of density functional and density functional tight binding calculations of defects in graphene

    Energy Technology Data Exchange (ETDEWEB)

    Zobelli, Alberto [Laboratoire de Physique des Solides, Univ. Paris Sud, CNRS UMR, Orsay (France); Ivanovskaya, Viktoria; Wagner, Philipp; Yaya, Abu; Ewels, Chris P. [Institut des Materiaux Jean Rouxel (IMN), CNRS UMR, University of Nantes (France); Suarez-Martinez, Irene [Nanochemistry Research Institute, Curtin University of Technology, Perth, Western Australia (Australia)

    2012-02-15

    The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect structures, energies, and dynamics between DFTB results obtained using the dftb+ code, and density functional results using the localized Gaussian orbital code, AIMPRO. DFTB accurately reproduces structures and energies for a range of point defect structures such as vacancies and Stone-Wales defects in graphene, as well as various unfunctionalized and hydroxylated graphene sheet edges. Migration barriers for the vacancy and Stone-Wales defect formation barriers are accurately reproduced using a nudged elastic band approach. Finally we explore the potential for dynamic defect simulations using DFTB, taking as an example electron irradiation damage in graphene. DFTB-MD derived sputtering energy threshold map for a carbon atom in a graphene plane. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  1. Local density approximation for exchange in excited-state density functional theory

    OpenAIRE

    Harbola, Manoj K.; Samal, Prasanjit

    2004-01-01

    Local density approximation for the exchange energy is made for treatment of excited-states in density-functional theory. It is shown that taking care of the state-dependence of the LDA exchange energy functional leads to accurate excitation energies.

  2. Density of the Breit--Wigner functions

    International Nuclear Information System (INIS)

    Perry, W.L.; Luning, C.D.

    1975-01-01

    It is shown, for certain sequences [lambda/sub i/] in the complex plane, that linear combinations of the Breit-Wigner functions [B/sub i/] approximate, in the mean square, any function in L 2 (0,infinity). Implications and numerical use of this result are discussed

  3. Bone mineral density and menstrual function in adolescent female ...

    African Journals Online (AJOL)

    Bone mineral density and menstrual function in adolescent female long-distance runners - A prospective comparative study of bone structure and menstrual function in adolescent female endurance athletes from five secondary schools in Pretoria.

  4. Density-density functionals and effective potentials in many-body electronic structure calculations

    International Nuclear Information System (INIS)

    Reboredo, Fernando A.; Kent, Paul R.

    2008-01-01

    We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We focus on diffusion quantum Monte Carlo applications that require trial wave functions with optimal Fermion nodes. The theory is extensible and can be used to understand current practices in several electronic structure methods within a generalized density functional framework. The theory justifies and stimulates the search of optimal empirical density functionals and effective potentials for accurate calculations of the properties of real materials, but also cautions on the limits of their applicability. The concepts are tested and validated with a near-analytic model.

  5. Nuclear Level Densities for Modeling Nuclear Reactions: An Efficient Approach Using Statistical Spectroscopy

    International Nuclear Information System (INIS)

    Calvin W. Johnson

    2005-01-01

    The general goal of the project is to develop and implement computer codes and input files to compute nuclear densities of state. Such densities are important input into calculations of statistical neutron capture, and are difficult to access experimentally. In particular, we will focus on calculating densities for nuclides in the mass range A ∼ 50-100. We use statistical spectroscopy, a moments method based upon a microscopic framework, the interacting shell model. Second year goals and milestones: Develop two or three competing interactions (based upon surface-delta, Gogny, and NN-scattering) suitable for application to nuclei up to A = 100. Begin calculations for nuclides with A = 50-70

  6. Global study of nuclear modifications on parton distribution functions

    Directory of Open Access Journals (Sweden)

    Rong Wang

    2017-07-01

    Full Text Available A global analysis of nuclear medium modifications of parton distributions is presented using deeply inelastic scattering data of various nuclear targets. Two obtained data sets are provided for quark and gluon nuclear modification factors, referred as nIMParton16. One is from the global fit only to the experimental data of isospin-scalar nuclei (Set A, and the other is from the fit to all the measured nuclear data (Set B. The scale-dependence is described by DGLAP equations with nonlinear corrections in this work. The Fermi motion and off-shell effect, nucleon swelling, and parton–parton recombination are taken into account together for modeling the complicated x-dependence of nuclear modification. The nuclear gluon shadowing in this paper is dynamically generated by the QCD evolution of parton splitting and recombination processes with zero gluon density at the input scale. Sophisticated nuclear dependence of nuclear medium effects is studied with only two free parameters. With the obtained free parameters from the global analysis, the nuclear modifications of parton distribution functions of unmeasured nuclei can be predicted in our model. Nuclear modification of deuteron is also predicted and shown with recent measurement at JLab.

  7. 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.

  8. Mediator-dependent Nuclear Receptor Functions

    Science.gov (United States)

    Chen, Wei; Roeder, Robert

    2011-01-01

    As gene-specific transcription factors, nuclear hormone receptors are broadly involved in many important biological processes. Their function on target genes requires the stepwise assembly of different coactivator complexes that facilitate chromatin remodeling and subsequent preinitiation complex (PIC) formation and function. Mediator has proved to be a crucial, and general, nuclear receptor-interacting coactivator, with demonstrated functions in transcription steps ranging from chromatin remodeling to subsequent PIC formation and function. Here we discuss (i) our current understanding of pathways that nuclear receptors and other interacting cofactors employ to recruit Mediator to target gene enhancers and promoters, including conditional requirements for the strong NR-Mediator interactions mediated by the NR AF2 domain and the MED1 LXXLLL motifs and (ii) mechanisms by which Mediator acts to transmit signals from enhancer-bound nuclear receptors to the general transcription machinery at core promoters to effect PIC formation and function. PMID:21854863

  9. 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.

  10. Single-particle energies and density of states in density functional theory

    Science.gov (United States)

    van Aggelen, H.; Chan, G. K.-L.

    2015-07-01

    Time-dependent density functional theory (TD-DFT) is commonly used as the foundation to obtain neutral excited states and transition weights in DFT, but does not allow direct access to density of states and single-particle energies, i.e. ionisation energies and electron affinities. Here we show that by extending TD-DFT to a superfluid formulation, which involves operators that break particle-number symmetry, we can obtain the density of states and single-particle energies from the poles of an appropriate superfluid response function. The standard Kohn- Sham eigenvalues emerge as the adiabatic limit of the superfluid response under the assumption that the exchange- correlation functional has no dependence on the superfluid density. The Kohn- Sham eigenvalues can thus be interpreted as approximations to the ionisation energies and electron affinities. Beyond this approximation, the formalism provides an incentive for creating a new class of density functionals specifically targeted at accurate single-particle eigenvalues and bandgaps.

  11. Measure and dimension functions: measurability and densities

    Science.gov (United States)

    Mattila, Pertti; Mauldin, R. Daniel

    1997-01-01

    During the past several years, new types of geometric measure and dimension have been introduced; the packing measure and dimension, see [Su], [Tr] and [TT1]. These notions are playing an increasingly prevalent role in various aspects of dynamics and measure theory. Packing measure is a sort of dual of Hausdorff measure in that it is defined in terms of packings rather than coverings. However, in contrast to Hausdorff measure, the usual definition of packing measure requires two limiting procedures, first the construction of a premeasure and then a second standard limiting process to obtain the measure. This makes packing measure somewhat delicate to deal with. The question arises as to whether there is some simpler method for defining packing measure and dimension. In this paper, we find a basic limitation on this possibility. We do this by determining the descriptive set-theoretic complexity of the packing functions. Whereas the Hausdorff dimension function on the space of compact sets is Borel measurable, the packing dimension function is not. On the other hand, we show that the packing dimension functions are measurable with respect to the [sigma]-algebra generated by the analytic sets. Thus, the usual sorts of measurability properties used in connection with Hausdorff measure, for example measures of sections and projections, remain true for packing measure.

  12. Limit cycle analysis of nuclear coupled density wave oscillations

    International Nuclear Information System (INIS)

    Ward, M.E.

    1985-01-01

    An investigation of limit cycle behavior for the nuclear-coupled density wave oscillation (NCDWO) in a boiling water reactor (BWR) was performed. A simplified nonlinear model of BWR core behavior was developed using a two-region flow channel representation, coupled with a form of the point-kinetics equation. This model has been used to investigate the behavior of large amplitude NCDWO's through conventional time-integration solutions and through application of a direct relaxation-oscillation limit cycle solution in phase space. The numerical solutions demonstrate the potential for severe global power and flow oscillations in a BWR core at off-normal conditions, such as might occur during Anticipated Transients without Scram. Because of the many simplifying assumptions used, it is felt that the results should not be interpreted as an absolute prediction of core behavior, but as an indication of the potential for large oscillations and a demonstration of the corresponding limit cycle mechanisms. The oscillations in channel density drive the core power variations, and are reinforced by heat flux variations due to the changing fuel temperature. A global temperature increase occurs as energy is accumulated in the fuel, and limits the magnitude of the oscillations because as the average channel density decreases, the amplitude and duration of positive void reactivity at a given oscillation amplitude is lessened

  13. Nuclear matter at high density: Phase transitions, multiquark states, and supernova outbursts

    International Nuclear Information System (INIS)

    Krivoruchenko, M. I.; Nadyozhin, D. K.; Rasinkova, T. L.; Simonov, Yu. A.; Trusov, M. A.; Yudin, A. V.

    2011-01-01

    Phase transition from hadronic matter to quark-gluon matter is discussed for various regimes of temperature and baryon number density. For small and medium densities, the phase transition is accurately described in the framework of the Field Correlation Method, whereas at high density predictions are less certain and leave room for the phenomenological models. We study formation of multiquark states (MQS) at zero temperature and high density. Relevant MQS components of the nuclear matter can be described using a previously developed formalism of the quark compound bags (QCB). Partialwave analysis of nucleon-nucleon scattering indicates the existence of 6QS which manifest themselves as poles of P matrix. In the framework of the QCB model, we formulate a self-consistent system of coupled equations for the nucleon and 6QS propagators in nuclear matter and the G matrix. The approach provides a link between high-density nuclear matter with the MQS components and the cumulative effect observed in reactions on the nuclei, which requires the admixture of MQS in the wave functions of nuclei kinematically. 6QS determines the natural scale of the density for a possible phase transition into theMQS phase of nuclear matter. Such a phase transition can lead to dynamic instability of newly born protoneutron stars and dramatically affect the dynamics of supernovae. Numerical simulations show that the phase transition may be a good remedy for the triggering supernova explosions in the spherically symmetric supernovamodels. A specific signature of the phase transition is an additional neutrino peak in the neutrino light curve. For a Galactic core-collapse supernova, such a peak could be resolved by the present neutrino detectors. The possibility of extracting the parameters of the phase of transition from observation of the neutrino signal is discussed also.

  14. Nuclear matter at high density: Phase transitions, multiquark states, and supernova outbursts

    Energy Technology Data Exchange (ETDEWEB)

    Krivoruchenko, M. I.; Nadyozhin, D. K.; Rasinkova, T. L.; Simonov, Yu. A.; Trusov, M. A., E-mail: trusov@itep.ru; Yudin, A. V. [Institute for Theoretical and Experimental Physics (Russian Federation)

    2011-03-15

    Phase transition from hadronic matter to quark-gluon matter is discussed for various regimes of temperature and baryon number density. For small and medium densities, the phase transition is accurately described in the framework of the Field Correlation Method, whereas at high density predictions are less certain and leave room for the phenomenological models. We study formation of multiquark states (MQS) at zero temperature and high density. Relevant MQS components of the nuclear matter can be described using a previously developed formalism of the quark compound bags (QCB). Partialwave analysis of nucleon-nucleon scattering indicates the existence of 6QS which manifest themselves as poles of P matrix. In the framework of the QCB model, we formulate a self-consistent system of coupled equations for the nucleon and 6QS propagators in nuclear matter and the G matrix. The approach provides a link between high-density nuclear matter with the MQS components and the cumulative effect observed in reactions on the nuclei, which requires the admixture of MQS in the wave functions of nuclei kinematically. 6QS determines the natural scale of the density for a possible phase transition into theMQS phase of nuclear matter. Such a phase transition can lead to dynamic instability of newly born protoneutron stars and dramatically affect the dynamics of supernovae. Numerical simulations show that the phase transition may be a good remedy for the triggering supernova explosions in the spherically symmetric supernovamodels. A specific signature of the phase transition is an additional neutrino peak in the neutrino light curve. For a Galactic core-collapse supernova, such a peak could be resolved by the present neutrino detectors. The possibility of extracting the parameters of the phase of transition from observation of the neutrino signal is discussed also.

  15. Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding

    NARCIS (Netherlands)

    Ruger, R.; Niehaus, T.; van Lenthe, E.; Heine, T.; Visscher, L.

    2016-01-01

    We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon method with a harmonic approximation for the nu- clear wavefunction.

  16. Two-body correlation functions in dilute nuclear matter

    International Nuclear Information System (INIS)

    Isayev, A A

    2006-01-01

    Finding the distinct features of the crossover from the regime of large overlapping Cooper pairs to the limit of non-overlapping pairs of fermions (Shafroth pairs) in multicomponent Fermi systems remains one of the actual problems in a quantum many-body theory. Here this transition is studied by calculating the two-body density, spin and isospin correlation functions in dilute asymmetric nuclear matter. It is shown that criterion of the crossover (Phys. Rev. Lett. 95, 090402 (2005)), consisting in the change of the sign of the density correlation function at low momentum transfer, fails to describe correctly the density-driven BEC-BCS transition at finite isospin asymmetry or finite temperature. As an unambiguous signature of the BEC-BCS transition, there can be used the presence (BCS regime) or absence (BEC regime) of the singularity in the momentum distribution of the quasiparticle density of states

  17. Level Densities and Radiative Strength Functions in 170,171Yb

    International Nuclear Information System (INIS)

    Agvaanluvsan, U.; Schiller, A.; Becker, J.A.; Berstein, L.A.; Guttormsen, M.; Mitchell, G.E.; Rekstad, J.; Siem, S.; Voinov, A.

    2003-01-01

    Level densities and radiative strength functions in 171 Yb and 170 Yb nuclei have been measured with the 171 Yb( 3 He, 3 He(prime) γ) 171 Yb and 171 Yb( 3 He, αγ) 170 Yb reactions. A simultaneous determination of the nuclear level density and the radiative strength function was made. The present data adds to and is consistent with previous results for several other rare earth nuclei. The method will be briefly reviewed and the result from the analysis will be presented. The radiative strength function for 171 Yb is compared to previously published work.

  18. Postfragmentation density function for bacterial aggregates in laminar flow.

    Science.gov (United States)

    Byrne, Erin; Dzul, Steve; Solomon, Michael; Younger, John; Bortz, David M

    2011-04-01

    The postfragmentation probability density of daughter flocs is one of the least well-understood aspects of modeling flocculation. We use three-dimensional positional data of Klebsiella pneumoniae bacterial flocs in suspension and the knowledge of hydrodynamic properties of a laminar flow field to construct a probability density function of floc volumes after a fragmentation event. We provide computational results which predict that the primary fragmentation mechanism for large flocs is erosion. The postfragmentation probability density function has a strong dependence on the size of the original floc and indicates that most fragmentation events result in clumps of one to three bacteria eroding from the original floc. We also provide numerical evidence that exhaustive fragmentation yields a limiting density inconsistent with the log-normal density predicted in the literature, most likely due to the heterogeneous nature of K. pneumoniae flocs. To support our conclusions, artificial flocs were generated and display similar postfragmentation density and exhaustive fragmentation. ©2011 American Physical Society

  19. Shear viscosity to entropy density ratio in nuclear multifragmentation

    International Nuclear Information System (INIS)

    Pal, Subrata

    2010-01-01

    Nuclear multifragmentation in intermediate-energy heavy-ion collisions has long been associated with liquid-gas phase transition. We calculate the shear viscosity to entropy density ratio η/s for an equilibrated system of nucleons and fragments produced in multifragmentation within an extended statistical multifragmentation model. The temperature dependence of η/s exhibits behavior surprisingly similar to that of H 2 O. In the coexistence phase of fragments and light particles, the ratio η/s reaches a minimum of depth comparable to that for water in the vicinity of the critical temperature for liquid-gas phase transition. The effects of freeze-out volume and surface symmetry energy on η/s in multifragmentation are studied.

  20. IAEA advisory group meeting on basic and applied problems of nuclear level densities

    International Nuclear Information System (INIS)

    Bhat, M.R.

    1983-06-01

    Separate entries were made in the data base for 17 of the 19 papers included. Two papers were previously included in the data base. Workshop reports are included on (1) nuclear level density theories and nuclear model reaction cross-section calculations and (2) extraction of nuclear level density information from experimental data

  1. Non-local energy density functionals: models plus some exact general results

    International Nuclear Information System (INIS)

    March, N.H.

    2001-02-01

    Holas and March (Phys. Rev. A51, 2040, 1995) gave a formally exact expression for the force - δV xc (r-tilde)/δr-tilde associated with the exchange-correlation potential V xc (r-tilde) of density functional theory. This forged a precise link between first- and second-order density matrices and V xc (r-tilde). Here models are presented in which these low-order matrices can be related to the ground-state electron density. This allows non-local energy density functionals to be constructed within the framework of such models. Finally, results emerging from these models have led to the derivation of some exact 'nuclear cusp' relations for exchange and correlation energy densities in molecules, clusters and condensed phases. (author)

  2. Relationship of Quantum Entanglement to Density Functional Theory

    OpenAIRE

    Rajagopal, A. K.; Rendell, R. W.

    2005-01-01

    The maximum von Neumann entropy principle subject to given constraints of mean values of some physical observables determines the density matrix. Similarly the stationary action principle in the case of time-dependent (dissipative) situations under similar constraints yields the density matrix. The free energy and measures of entanglement are expressed in terms of such a density matrix and thus define respective functionals of the mean values. In the light of several model calculations, it is...

  3. Dielectric Screening Meets Optimally Tuned Density Functionals.

    Science.gov (United States)

    Kronik, Leeor; Kümmel, Stephan

    2018-04-17

    A short overview of recent attempts at merging two independently developed methods is presented. These are the optimal tuning of a range-separated hybrid (OT-RSH) functional, developed to provide an accurate first-principles description of the electronic structure and optical properties of gas-phase molecules, and the polarizable continuum model (PCM), developed to provide an approximate but computationally tractable description of a solvent in terms of an effective dielectric medium. After a brief overview of the OT-RSH approach, its combination with the PCM as a potentially accurate yet low-cost approach to the study of molecular assemblies and solids, particularly in the context of photocatalysis and photovoltaics, is discussed. First, solvated molecules are considered, with an emphasis on the challenge of balancing eigenvalue and total energy trends. Then, it is shown that the same merging of methods can also be used to study the electronic and optical properties of molecular solids, with a similar discussion of the pros and cons. Tuning of the effective scalar dielectric constant as one recent approach that mitigates some of the difficulties in merging the two approaches is considered. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. 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

  5. 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...

  6. 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.

  7. Continuation of probability density functions using a generalized Lyapunov approach

    NARCIS (Netherlands)

    Baars, S.; Viebahn, J. P.; Mulder, T. E.; Kuehn, C.; Wubs, F. W.; Dijkstra, H. A.

    2017-01-01

    Techniques from numerical bifurcation theory are very useful to study transitions between steady fluid flow patterns and the instabilities involved. Here, we provide computational methodology to use parameter continuation in determining probability density functions of systems of stochastic partial

  8. Density Functional Calculations of Solid State Heats of Formation

    National Research Council Canada - National Science Library

    Politzer, Peter

    1999-01-01

    It is now feasible to compute quite accurate gas phase heats of formation for relatively small molecules by means of ab initio or density functional techniques and one of several possible approaches...

  9. 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

  10. Function of Maximal Microvessel Density in Breast Tumor Metastasis

    National Research Council Canada - National Science Library

    McLeskey, Sandra

    2000-01-01

    .... These data are gained by quantitating the number of microvessels in "hot spots" of high-density tumor vasculature, implying that such hot spots have functional significance in the process of metastasis...

  11. 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.

  12. Constraints on parton density functions from D0

    Energy Technology Data Exchange (ETDEWEB)

    Hays, Jonathan M.; /Imperial Coll., London

    2008-04-01

    Five recent results from D0 which either impact or have the potential to impact on uncertainties in parton density functions are presented. Many analyses at D0 are sensitive to the modeling of the partonic structure of the proton. When theoretical and experimental uncertainties are well controlled there exists the possibility for additional constraints on parton density functions (PDF). Five measurements are presented which either have already been included in global parton fits or have the potential to contribute in the future.

  13. Improved density functional calculations for atoms, molecules and surfaces

    International Nuclear Information System (INIS)

    Fricke, B.; Anton, J.; Fritzsche, S.; Sarpe-Tudoran, C.

    2005-01-01

    The non-collinear and collinear descriptions within relativistic density functional theory is described. We present results of both non-collinear and collinear calculations for atoms, diatomic molecules, and some surface simulations. We find that the accuracy of our density functional calculations for the smaller systems is comparable to good quantum chemical calculations, and thus this method provides a sound basis for larger systems where no such comparison is possible. (author)

  14. Multi-function nuclear weight scale system

    International Nuclear Information System (INIS)

    Zheng Mingquan; Sun Jinhua; Jia Changchun; Wang Mingqian; Tang Ke

    1998-01-01

    The author introduces the methods to contrive the hardware and software of a Multi-function Nuclear Weight Scale System based on the communication contract in compliance with RS485 between a master (industrial control computer 386) and a slave (single chip 8098) and its main functions

  15. 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)

  16. 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

  17. Comment on 'Kinetic energy as a density functional'

    International Nuclear Information System (INIS)

    Holas, A.; March, N.H.

    2002-01-01

    In a recent paper, Nesbet [Phys. Rev. A 65, 010502(R) (2001)] has proposed dropping ''the widespread but unjustified assumption that the existence of a ground-state density functional for the kinetic energy, T s [ρ], of an N-electron system implies the existence of a density-functional derivative, δT s [ρ]/δρ(r), equivalent to a local potential function,'' because, according to his arguments, this derivative 'has the mathematical character of a linear operator that acts on orbital wave functions'. Our Comment demonstrates that the statement called by Nesbet an 'unjustified assumption' happens, in fact, to be a rigorously proven theorem. Therefore, his previous conclusions stemming from his different view of this derivative, which undermined the foundations of density-functional theory, can be discounted

  18. Density-functional, density-functional tight-binding, and wave-function calculations on biomolecular systems

    Czech Academy of Sciences Publication Activity Database

    Kubař, Tomáš; Jurečka, Petr; Černý, Jiří; Řezáč, Jan; Otyepka, M.; Valdes, Haydee; Hobza, Pavel

    2007-01-01

    Roč. 111, č. 26 (2007), s. 5642-5647 ISSN 1089-5639 R&D Projects: GA MŠk LC512; GA AV ČR IAA400550510; GA ČR(CZ) GD203/05/H001; GA ČR GA203/05/0009 Institutional research plan: CEZ:AV0Z40550506 Keywords : density functional theory * empirical dispersion-energy term * non-covalent interactions Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.918, year: 2007

  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. A real-space stochastic density matrix approach for density functional electronic structure.

    Science.gov (United States)

    Beck, Thomas L

    2015-12-21

    The recent development of real-space grid methods has led to more efficient, accurate, and adaptable approaches for large-scale electrostatics and density functional electronic structure modeling. With the incorporation of multiscale techniques, linear-scaling real-space solvers are possible for density functional problems if localized orbitals are used to represent the Kohn-Sham energy functional. These methods still suffer from high computational and storage overheads, however, due to extensive matrix operations related to the underlying wave function grid representation. In this paper, an alternative stochastic method is outlined that aims to solve directly for the one-electron density matrix in real space. In order to illustrate aspects of the method, model calculations are performed for simple one-dimensional problems that display some features of the more general problem, such as spatial nodes in the density matrix. This orbital-free approach may prove helpful considering a future involving increasingly parallel computing architectures. Its primary advantage is the near-locality of the random walks, allowing for simultaneous updates of the density matrix in different regions of space partitioned across the processors. In addition, it allows for testing and enforcement of the particle number and idempotency constraints through stabilization of a Feynman-Kac functional integral as opposed to the extensive matrix operations in traditional approaches.

  1. Wigner Function of Density Operator for Negative Binomial Distribution

    International Nuclear Information System (INIS)

    Xu Xinglei; Li Hongqi

    2008-01-01

    By using the technique of integration within an ordered product (IWOP) of operator we derive Wigner function of density operator for negative binomial distribution of radiation field in the mixed state case, then we derive the Wigner function of squeezed number state, which yields negative binomial distribution by virtue of the entangled state representation and the entangled Wigner operator

  2. 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...

  3. Higher-accuracy van der Waals density functional

    DEFF Research Database (Denmark)

    Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu

    2010-01-01

    We propose a second version of the van der Waals density functional of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient correction in determining the vdW kernel. The predicted binding energy...

  4. Optimal Bandwidth Selection for Kernel Density Functionals Estimation

    Directory of Open Access Journals (Sweden)

    Su Chen

    2015-01-01

    Full Text Available The choice of bandwidth is crucial to the kernel density estimation (KDE and kernel based regression. Various bandwidth selection methods for KDE and local least square regression have been developed in the past decade. It has been known that scale and location parameters are proportional to density functionals ∫γ(xf2(xdx with appropriate choice of γ(x and furthermore equality of scale and location tests can be transformed to comparisons of the density functionals among populations. ∫γ(xf2(xdx can be estimated nonparametrically via kernel density functionals estimation (KDFE. However, the optimal bandwidth selection for KDFE of ∫γ(xf2(xdx has not been examined. We propose a method to select the optimal bandwidth for the KDFE. The idea underlying this method is to search for the optimal bandwidth by minimizing the mean square error (MSE of the KDFE. Two main practical bandwidth selection techniques for the KDFE of ∫γ(xf2(xdx are provided: Normal scale bandwidth selection (namely, “Rule of Thumb” and direct plug-in bandwidth selection. Simulation studies display that our proposed bandwidth selection methods are superior to existing density estimation bandwidth selection methods in estimating density functionals.

  5. 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.

  6. Evaluation of the Troxler Model 4640 Thin Lift Nuclear Density Gauge. Research report (Interim)

    International Nuclear Information System (INIS)

    Solaimanian, M.; Holmgreen, R.J.; Kennedy, T.W.

    1990-07-01

    The report describes the results of a research study to determine the effectiveness of the Troxler Model 4640 Thin Lift Nuclear Density Gauge. The densities obtained from cores and the nuclear density gauge from seven construction projects were compared. The projects were either newly constructed or under construction when the tests were performed. A linear regression technique was used to investigate how well the core densities could be predicted from nuclear densities. Correlation coefficients were determined to indicate the degree of correlation between the core and nuclear densities. Using a statistical analysis technique, the range of the mean difference between core and nuclear measurements was established for specified confidence levels for each project. Analysis of the data indicated that the accuracy of the gauge is material dependent. While relatively acceptable results were obtained with limestone mixtures, the gauge did not perform satisfactorily with mixtures containing siliceous aggregate

  7. Fluctuations of the single-particle density in nuclear dynamics

    International Nuclear Information System (INIS)

    Burgio, G.F.; Chomaz, P.; Randrup, J.

    1991-01-01

    In recent years semiclassical methods have been developed to study heavy-ion collisions in the framework of the Boltzmann-Uehling-Uhlenbeck theory, in which the collisionless mean field evolution has been augmented by a Pauli-blocked Nordheim collision term. Since these models describe the average dynamic trajectory, they cannot be applied to describe fluctuations of one-body observables, correlations in the emission of light particles and catastrophic processes like multifragmentation. The authors have developed a new method in order to include the stochastic part of the collision integral into BUU-type simulations of the nuclear dynamics. They apply this method to a two-dimensional gas of fermions on a torus, for which the time evolution of the mean trajectory and the associated correlation function are calculated; the variance of the phase-space occupancy follows closely the predictions of the corresponding Fokker-Planck equation and relaxes towards the appropriate quantum-statistical limit. The breaking of the translational and spherical symmetry in the model permits the study of unstable situations in phase-space. The introduction of the nonlinear one-body field allows them to explore dynamical instabilities and bifurcations. Therefore the model can be appropriate for studying nuclear multifragmentation

  8. 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.

  9. On Improving Density Estimators which are not Bona Fide Functions

    OpenAIRE

    Gajek, Leslaw

    1986-01-01

    In order to improve the rate of decrease of the IMSE for nonparametric kernel density estimators with nonrandom bandwidth beyond $O(n^{-4/5})$ all current methods must relax the constraint that the density estimate be a bona fide function, that is, be nonnegative and integrate to one. In this paper we show how to achieve similar improvement without relaxing any of these constraints. The method can also be applied for orthogonal series, adaptive orthogonal series, spline, jackknife, and other ...

  10. Quantum Crystallography: Density Matrix-Density Functional Theory and the X-Ray Diffraction Experiment

    Science.gov (United States)

    Soirat, Arnaud J. A.

    Density Matrix Theory is a Quantum Mechanical formalism in which the wavefunction is eliminated and its role taken over by reduced density matrices. The interest of this is that, it allows one, in principle, to calculate any electronic property of a physical system, without having to solve the Schrodinger equation, using only two entities much simpler than an N-body wavefunction: first and second -order reduced density matrices. In practice, though, this very promising possibility faces the tremendous theoretical problem of N-representability, which has been solved for the former, but, until now, voids any hope of theoretically determining the latter. However, it has been shown that single determinant reduced density matrices of any order may be recovered from coherent X-ray diffraction data, if one provides a proper Quantum Mechanical description of the Crystallography experiment. A deeper investigation of this method is the purpose of this work, where we, first, further study the calculation of X-ray reduced density matrices N-representable by a single Slater determinant. In this context, we independently derive necessary and sufficient conditions for the uniqueness of the method. We then show how to account for electron correlation in this model. For the first time, indeed, we derive highly accurate, yet practical, density matrices approximately N-representable by correlated-determinant wavefunctions. The interest of such a result lies in the Quantum Mechanical validity of these density matrices, their property of being entirely obtainable from X-ray coherent diffraction data, their very high accuracy conferred by this known property of the N-representing wavefunction, as well as their definition as explicit functionals of the density. All of these properties are finally used in both a theoretical and a numerical application: in the former, we show that these density matrices may be used in the context of Density Functional Theory to highly accurately determine

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

    NARCIS (Netherlands)

    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

  12. Density functional approach to the many-body problem : Key concepts and exact functionals

    NARCIS (Netherlands)

    van Leeuwen, Robert

    2003-01-01

    We give an overview of the fundamental concepts of density functional theory. We give a careful discussion of the several density functionals and their differentiability properties. We show that for nondegenerate ground states we can calculate the necessary functional derivatives by means of linear

  13. Probability density function method for variable-density pressure-gradient-driven turbulence and mixing

    International Nuclear Information System (INIS)

    Bakosi, Jozsef; Ristorcelli, Raymond J.

    2010-01-01

    Probability density function (PDF) methods are extended to variable-density pressure-gradient-driven turbulence. We apply the new method to compute the joint PDF of density and velocity in a non-premixed binary mixture of different-density molecularly mixing fluids under gravity. The full time-evolution of the joint PDF is captured in the highly non-equilibrium flow: starting from a quiescent state, transitioning to fully developed turbulence and finally dissipated by molecular diffusion. High-Atwood-number effects (as distinguished from the Boussinesq case) are accounted for: both hydrodynamic turbulence and material mixing are treated at arbitrary density ratios, with the specific volume, mass flux and all their correlations in closed form. An extension of the generalized Langevin model, originally developed for the Lagrangian fluid particle velocity in constant-density shear-driven turbulence, is constructed for variable-density pressure-gradient-driven flows. The persistent small-scale anisotropy, a fundamentally 'non-Kolmogorovian' feature of flows under external acceleration forces, is captured by a tensorial diffusion term based on the external body force. The material mixing model for the fluid density, an active scalar, is developed based on the beta distribution. The beta-PDF is shown to be capable of capturing the mixing asymmetry and that it can accurately represent the density through transition, in fully developed turbulence and in the decay process. The joint model for hydrodynamics and active material mixing yields a time-accurate evolution of the turbulent kinetic energy and Reynolds stress anisotropy without resorting to gradient diffusion hypotheses, and represents the mixing state by the density PDF itself, eliminating the need for dubious mixing measures. Direct numerical simulations of the homogeneous Rayleigh-Taylor instability are used for model validation.

  14. Linking density functional and mode coupling models for supercooled liquids

    Energy Technology Data Exchange (ETDEWEB)

    Premkumar, Leishangthem; Bidhoodi, Neeta; Das, Shankar P. [School of Physical Sciences, Jawaharlal Nehru University, New Delhi 110067 (India)

    2016-03-28

    We compare predictions from two familiar models of the metastable supercooled liquid, respectively, constructed with thermodynamic and dynamic approaches. In the so called density functional theory the free energy F[ρ] of the liquid is a functional of the inhomogeneous density ρ(r). The metastable state is identified as a local minimum of F[ρ]. The sharp density profile characterizing ρ(r) is identified as a single particle oscillator, whose frequency is obtained from the parameters of the optimum density function. On the other hand, a dynamic approach to supercooled liquids is taken in the mode coupling theory (MCT) which predict a sharp ergodicity-non-ergodicity transition at a critical density. The single particle dynamics in the non-ergodic state, treated approximately, represents a propagating mode whose characteristic frequency is computed from the corresponding memory function of the MCT. The mass localization parameters in the above two models (treated in their simplest forms) are obtained, respectively, in terms of the corresponding natural frequencies depicted and are shown to have comparable magnitudes.

  15. Linking density functional and mode coupling models for supercooled liquids.

    Science.gov (United States)

    Premkumar, Leishangthem; Bidhoodi, Neeta; Das, Shankar P

    2016-03-28

    We compare predictions from two familiar models of the metastable supercooled liquid, respectively, constructed with thermodynamic and dynamic approaches. In the so called density functional theory the free energy F[ρ] of the liquid is a functional of the inhomogeneous density ρ(r). The metastable state is identified as a local minimum of F[ρ]. The sharp density profile characterizing ρ(r) is identified as a single particle oscillator, whose frequency is obtained from the parameters of the optimum density function. On the other hand, a dynamic approach to supercooled liquids is taken in the mode coupling theory (MCT) which predict a sharp ergodicity-non-ergodicity transition at a critical density. The single particle dynamics in the non-ergodic state, treated approximately, represents a propagating mode whose characteristic frequency is computed from the corresponding memory function of the MCT. The mass localization parameters in the above two models (treated in their simplest forms) are obtained, respectively, in terms of the corresponding natural frequencies depicted and are shown to have comparable magnitudes.

  16. Relativistic analysis of nuclear ground state densities at 135 to 200 ...

    Indian Academy of Sciences (India)

    fitting of differential cross-section and analyzing power, and the appearance of wine-bottle- ... So, the effect of different nuclear density distributions is quite conspicuous in the relativistic ap- proach. Hence, we have analyzed five different nuclear ground state .... The NEG and FNEG densities have been used to see the effect.

  17. Kinetic-energy density functional: Atoms and shell structure

    International Nuclear Information System (INIS)

    Garcia-Gonzalez, P.; Alvarellos, J.E.; Chacon, E.

    1996-01-01

    We present a nonlocal kinetic-energy functional which includes an anisotropic average of the density through a symmetrization procedure. This functional allows a better description of the nonlocal effects of the electron system. The main consequence of the symmetrization is the appearance of a clear shell structure in the atomic density profiles, obtained after the minimization of the total energy. Although previous results with some of the nonlocal kinetic functionals have given incipient structures for heavy atoms, only our functional shows a clear shell structure for most of the atoms. The atomic total energies have a good agreement with the exact calculations. Discussion of the chemical potential and the first ionization potential in atoms is included. The functional is also extended to spin-polarized systems. copyright 1996 The American Physical Society

  18. On the evolution of the density probability density function in strongly self-gravitating systems

    International Nuclear Information System (INIS)

    Girichidis, Philipp; Konstandin, Lukas; Klessen, Ralf S.; Whitworth, Anthony P.

    2014-01-01

    The time evolution of the probability density function (PDF) of the mass density is formulated and solved for systems in free-fall using a simple approximate function for the collapse of a sphere. We demonstrate that a pressure-free collapse results in a power-law tail on the high-density side of the PDF. The slope quickly asymptotes to the functional form P V (ρ)∝ρ –1.54 for the (volume-weighted) PDF and P M (ρ)∝ρ –0.54 for the corresponding mass-weighted distribution. From the simple approximation of the PDF we derive analytic descriptions for mass accretion, finding that dynamically quiet systems with narrow density PDFs lead to retarded star formation and low star formation rates (SFRs). Conversely, strong turbulent motions that broaden the PDF accelerate the collapse causing a bursting mode of star formation. Finally, we compare our theoretical work with observations. The measured SFRs are consistent with our model during the early phases of the collapse. Comparison of observed column density PDFs with those derived from our model suggests that observed star-forming cores are roughly in free-fall.

  19. 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

  20. On Farmer's line, probability density functions, and overall risk

    International Nuclear Information System (INIS)

    Munera, H.A.; Yadigaroglu, G.

    1986-01-01

    Limit lines used to define quantitative probabilistic safety goals can be categorized according to whether they are based on discrete pairs of event sequences and associated probabilities, on probability density functions (pdf's), or on complementary cumulative density functions (CCDFs). In particular, the concept of the well-known Farmer's line and its subsequent reinterpretations is clarified. It is shown that Farmer's lines are pdf's and, therefore, the overall risk (defined as the expected value of the pdf) that they represent can be easily calculated. It is also shown that the area under Farmer's line is proportional to probability, while the areas under CCDFs are generally proportional to expected value

  1. 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

  2. The management-retrieval code of nuclear level density sub-library (CENPL-NLD)

    International Nuclear Information System (INIS)

    Ge Zhigang; Su Zongdi; Huang Zhongfu; Dong Liaoyuan

    1995-01-01

    The management-retrieval code of the Nuclear Level Density (NLD) is presented. It contains two retrieval ways: single nucleus (SN) and neutron reaction (NR). The latter contains four kinds of retrieval types. This code not only can retrieve level density parameter and the data related to the level density, but also can calculate the relevant data by using different level density parameters and do comparison of the calculated results with related data in order to help user to select level density parameters

  3. Understanding the major uncertainties in the nuclear symmetry energy at suprasaturation densities

    International Nuclear Information System (INIS)

    Xu Chang; Li Baoan

    2010-01-01

    Within the interacting Fermi gas model for isospin asymmetric nuclear matter, effects of the in-medium three-body interaction and the two-body short-range tensor force owing to the ρ meson exchange, as well as the short-range nucleon correlation on the high-density behavior of the nuclear symmetry energy, are demonstrated respectively in a transparent way. Possible physics origins of the extremely uncertain nuclear symmetry energy at suprasaturation densities are discussed.

  4. Nuclear level density of 166Er with static deformation

    International Nuclear Information System (INIS)

    Nasrabadi, M.N.

    2006-01-01

    The level densities of 166 Er is calculated using the microscopic theory of interacting fermions and is compared with experimental. It is concluded that the data can be reproduced with level density formalism for nuclei with static deformation

  5. Linear density response function in the projector augmented wave method

    DEFF Research Database (Denmark)

    Yan, Jun; Mortensen, Jens Jørgen; Jacobsen, Karsten Wedel

    2011-01-01

    We present an implementation of the linear density response function within the projector-augmented wave method with applications to the linear optical and dielectric properties of both solids, surfaces, and interfaces. The response function is represented in plane waves while the single...... functions of Si, C, SiC, AlP, and GaAs compare well with previous calculations. While optical properties of semiconductors, in particular excitonic effects, are generally not well described by ALDA, we obtain excellent agreement with experiments for the surface loss function of graphene and the Mg(0001...

  6. 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.

  7. 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...

  8. Probability-density-function characterization of multipartite entanglement

    International Nuclear Information System (INIS)

    Facchi, P.; Florio, G.; Pascazio, S.

    2006-01-01

    We propose a method to characterize and quantify multipartite entanglement for pure states. The method hinges upon the study of the probability density function of bipartite entanglement and is tested on an ensemble of qubits in a variety of situations. This characterization is also compared to several measures of multipartite entanglement

  9. Graph approach to the gradient expansion of density functionals

    International Nuclear Information System (INIS)

    Kozlowski, P.M.; Nalewajski, R.F.

    1986-01-01

    A graph representation of terms in the gradient expansion of the kinetic energy density functional is presented. They briefly discuss the implications of the virial theorem for the graph structure and relations between possible graphs at a given order of expansion

  10. 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.

  11. A density functional study on the adsorption of hydrogen molecule

    Indian Academy of Sciences (India)

    An all-electron scalar relativistic calculation on the adsorption of hydrogen molecule onto small copper clusters has been performed by using density functional theory with the generalized gradient approximation (GGA) at PW91 level. Our results reveal that after adsorption of H2 molecule, the Cu-Cu interaction is ...

  12. 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 ...

  13. 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 ...

  14. 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 ...

  15. Energy density functional analysis of shape coexistence in 44S

    International Nuclear Information System (INIS)

    Li, Z. P.; Yao, J. M.; Vretenar, D.; Nikšić, T.; Meng, J.

    2012-01-01

    The structure of low-energy collective states in the neutron-rich nucleus 44 S is analyzed using a microscopic collective Hamiltonian model based on energy density functionals (EDFs). The calculated triaxial energy map, low-energy spectrum and corresponding probability distributions indicate a coexistence of prolate and oblate shapes in this nucleus.

  16. Benchmarking Density Functionals for Chemical Bonds of Gold

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta

    2017-01-01

    Gold plays a major role in nanochemistry, catalysis, and electrochemistry. Accordingly, hundreds of studies apply density functionals to study chemical bonding with gold, yet there is no systematic attempt to assess the accuracy of these methods applied to gold. This paper reports a benchmark aga...

  17. Density-correlation functions in Calogero-Sutherland models

    International Nuclear Information System (INIS)

    Minahan, J.A.; Polychronakos, A.P.

    1994-01-01

    Using arguments from two-dimensional Yang-Mills theory and the collective coordinate formulation of the Calogero-Sutherland model, we conjecture the dynamical density-correlation function for coupling l and 1/l, where l is an integer. We present overwhelming evidence that the conjecture is indeed correct

  18. Density correlation functions in Calogero-Sutherland models

    CERN Document Server

    Minahan, Joseph A.; Joseph A Minahan; Alexios P Polychronakos

    1994-01-01

    Using arguments from two dimensional Yang-Mills theory and the collective coordinate formulation of the Calogero-Sutherland model, we conjecture the dynamical density correlation function for coupling l and 1/l, where l is an integer. We present overwhelming evidence that the conjecture is indeed correct.

  19. 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)

  20. 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.

  1. Calculation of spin-densities within the context of density functional theory. The crucial role of the correlation functional

    NARCIS (Netherlands)

    Filatov, M; Cremer, D

    2005-01-01

    It is demonstrated that the LYP correlation functional is not suited to be used for the calculation of electron spin resonance hyperfine structure (HFS) constants, nuclear magnetic resonance spin-spin coupling constants, magnetic, shieldings and other properties that require a balanced account of

  2. Intrinsic Density Matrices of the Nuclear Shell Model

    International Nuclear Information System (INIS)

    Deveikis, A.; Kamuntavichius, G.

    1996-01-01

    A new method for calculation of shell model intrinsic density matrices, defined as two-particle density matrices integrated over the centre-of-mass position vector of two last particles and complemented with isospin variables, has been developed. The intrinsic density matrices obtained are completely antisymmetric, translation-invariant, and do not employ a group-theoretical classification of antisymmetric states. They are used for exact realistic density matrix expansion within the framework of the reduced Hamiltonian method. The procedures based on precise arithmetic for calculation of the intrinsic density matrices that involve no numerical diagonalization or orthogonalization have been developed and implemented in the computer code. (author). 11 refs., 2 tabs

  3. Kaon Condensation in Neutron Stars and High Density Behaviour of Nuclear Symmetry Energy

    International Nuclear Information System (INIS)

    Kubis, S.; Kutschera, M.

    1999-01-01

    We study the influence of a high density behaviour of the nuclear symmetry energy on a kaon condensation in neutron stars. We find that the symmetry energy typical for several realistic nuclear potentials, which decreases at high densities, inhibits kaon condensation for weaker kaon-nucleon couplings at any density. There exists a threshold coupling above which the kaon condensate forms at densities exceeding some critical value. This is in contrast to the case of rising symmetry energy, as e.g. for relativistic mean field models, when the kaon condensate can form for any coupling at a sufficiently high density. Properties of the condensate are also different in both cases. (author)

  4. Kaon Condensation in Neutron Stars and High Density Behaviour of Nuclear Symmetry Energy

    International Nuclear Information System (INIS)

    Kubis, S.; Kutschera, M.

    1999-04-01

    We study the influence of a high density behaviour of the nuclear symmetry energy on a kaon condensation in neutron stars. We find that the symmetry energy typical for several realistic nuclear potentials, which decreases at high densities, inhibits kaon condensation for weaker kaon-nucleon couplings at any density. There exists a threshold coupling above which the kaon condensate forms at densities exceeding some critical value. This is in contrast to the case of rising symmetry energy, as e.g. for relativistic mean field models, when the kaon condensate can form for any coupling at a sufficiently high density. Properties of the condensate are also different in both cases

  5. Ground-state densities from the Rayleigh-Ritz variation principle and from density-functional theory.

    Science.gov (United States)

    Kvaal, Simen; Helgaker, Trygve

    2015-11-14

    The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh-Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg-Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg-Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh-Ritz ground-state densities and the Hohenberg-Kohn ground-state densities are identical. We apply the results to molecular systems in the Born-Oppenheimer approximation. For any given potential v ∈ L(3/2)(ℝ(3)) + L(∞)(ℝ(3)), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh-Ritz variation principle and the mixed ground-state densities of the Hohenberg-Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh-Ritz variation principle and the pure ground-state densities obtained using the Hohenberg-Kohn variation principle with the Levy-Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.

  6. 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.)

  7. 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.

  8. Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory

    DEFF Research Database (Denmark)

    Sharma, S.; Pittalis, S.; Kurth, S.

    2007-01-01

    The relative merits of current-spin-density- and spin-density-functional theory are investigated for solids treated within the exact-exchange-only approximation. Spin-orbit splittings and orbital magnetic moments are determined at zero external magnetic field. We find that for magnetic (Fe, Co......, and Ni) and nonmagnetic (Si and Ge) solids, the exact-exchange current-spin-density functional approach does not significantly improve the accuracy of the corresponding spin-density functional results....

  9. 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.

  10. Stochastic chaos induced by diffusion processes with identical spectral density but different probability density functions.

    Science.gov (United States)

    Lei, Youming; Zheng, Fan

    2016-12-01

    Stochastic chaos induced by diffusion processes, with identical spectral density but different probability density functions (PDFs), is investigated in selected lightly damped Hamiltonian systems. The threshold amplitude of diffusion processes for the onset of chaos is derived by using the stochastic Melnikov method together with a mean-square criterion. Two quasi-Hamiltonian systems, namely, a damped single pendulum and damped Duffing oscillator perturbed by stochastic excitations, are used as illustrative examples. Four different cases of stochastic processes are taking as the driving excitations. It is shown that in such two systems the spectral density of diffusion processes completely determines the threshold amplitude for chaos, regardless of the shape of their PDFs, Gaussian or otherwise. Furthermore, the mean top Lyapunov exponent is employed to verify analytical results. The results obtained by numerical simulations are in accordance with the analytical results. This demonstrates that the stochastic Melnikov method is effective in predicting the onset of chaos in the quasi-Hamiltonian systems.

  11. Simulation study for the nuclear matter below the saturation density

    International Nuclear Information System (INIS)

    Kido, Toshihiko; Maruyama, Toshiki; Chiba, Satoshi; Niita, Koji

    1999-01-01

    The infinite nuclear matter that consists of numerous protons and neutrons is described by using periodic boundary conditions. The motion of each nucleon in the fundamental cell is decided by a Molecular Dynamics. The ground states or the excited states of the nuclear matter are simulated. (author)

  12. Recent advances in density functional methods, pt. 1-2

    CERN Document Server

    Chong, Delano P

    1995-01-01

    Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the

  13. 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.

  14. 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.

  15. Functional methods for arbitrary densities in curved spacetime

    International Nuclear Information System (INIS)

    Basler, M.

    1993-01-01

    This paper gives an introduction to the technique of functional differentiation and integration in curved spacetime, applied to examples from quantum field theory. Special attention is drawn on the choice of functional integral measure. Referring to a suggestion by Toms, fields are choosen as arbitrary scalar, spinorial or vectorial densities. The technique developed by Toms for a pure quadratic Lagrangian are extended to the calculation of the generating functional with external sources. Included are two examples of interacting theories, a self-interacting scalar field and a Yang-Mills theory. For these theories the complete set of Feynman graphs depending on the weight of variables is derived. (orig.)

  16. Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF

    Science.gov (United States)

    Li, Chen; Requist, Ryan; Gross, E. K. U.

    2018-02-01

    We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an abrupt change in the ground state electronic distribution due to an electron transfer at a critical bond length R = Rc, where an avoided crossing of the lowest adiabatic potential energy surfaces calls the validity of the Born-Oppenheimer approximation into doubt. Modeling the R-dependent electronic structure of LiF within a two-site Hubbard model, we find that nonadiabatic electron-nuclear coupling produces a sizable elongation of the critical Rc by 0.5 bohr. This effect is very accurately captured by a simple and rigorously derived correction, with an M-1 prefactor, to the exchange-correlation potential in density functional theory, M = reduced nuclear mass. Since this nonadiabatic term depends on gradients of the nuclear wave function and conditional electronic density, ∇Rχ(R) and ∇Rn(r, R), it couples the Kohn-Sham equations at neighboring R points. Motivated by an observed localization of nonadiabatic effects in nuclear configuration space, we propose a local conditional density approximation—an approximation that reduces the search for nonadiabatic density functionals to the search for a single function y(n).

  17. 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

  18. 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

  19. 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

  20. 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...

  1. 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.

  2. Solvent density inhomogeneities and solvation free energies in supercritical diatomic fluids: a density functional approach.

    Science.gov (United States)

    Husowitz, B; Talanquer, V

    2007-02-07

    Density functional theory is used to explore the solvation properties of a spherical solute immersed in a supercritical diatomic fluid. The solute is modeled as a hard core Yukawa particle surrounded by a diatomic Lennard-Jones fluid represented by two fused tangent spheres using an interaction site approximation. The authors' approach is particularly suitable for thoroughly exploring the effect of different interaction parameters, such as solute-solvent interaction strength and range, solvent-solvent long-range interactions, and particle size, on the local solvent structure and the solvation free energy under supercritical conditions. Their results indicate that the behavior of the local coordination number in homonuclear diatomic fluids follows trends similar to those reported in previous studies for monatomic fluids. The local density augmentation is particularly sensitive to changes in solute size and is affected to a lesser degree by variations in the solute-solvent interaction strength and range. The associated solvation free energies exhibit a nonmonotonous behavior as a function of density for systems with weak solute-solvent interactions. The authors' results suggest that solute-solvent interaction anisotropies have a major influence on the nature and extent of local solvent density inhomogeneities and on the value of the solvation free energies in supercritical solutions of heteronuclear molecules.

  3. 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

  4. 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

  5. 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)

  6. A density variational approach to nuclear giant resonances at zero and finite temperature

    International Nuclear Information System (INIS)

    Gleissl, P.; Brack, M.; Quentin, P.; Meyer, J.

    1989-02-01

    We present a density functional approach to the description of nuclear giant resonances (GR), using Skyrme type effective interactions. We exploit hereby the theorems of Thouless and others, relating RPA sum rules to static (constrained) Hartree-Fock expectation values. The latter are calculated both microscopically and, where shell effects are small enough to allow it, semiclassically by a density variational method employing the gradient-expanded density functionals of the extended Thomas-Fermi model. We obtain an excellent overall description of both systematics and detailed isotopic dependence of GR energies, in particular with the Skyrme force SkM. For the breathing modes (isoscalar and isovector giant monopole modes), and to some extent also for the isovector dipole mode, the A-dependence of the experimental peak energies is better described by coupling two different modes (corresponding to two different excitation operators) of the same spin and parity and evaluating the eigenmodes of the coupled system. Our calculations are also extended to highly excited nuclei (without angular momentum) and the temperature dependence of the various GR energies is discussed

  7. Analytical method for reconstruction pin to pin of the nuclear power density distribution

    Energy Technology Data Exchange (ETDEWEB)

    Pessoa, Paulo O.; Silva, Fernando C.; Martinez, Aquilino S., E-mail: ppessoa@con.ufrj.br, E-mail: fernando@con.ufrj.br, E-mail: aquilino@imp.ufrj.br [Coordenacao dos Programas de Pos-Graduacao em Engenharia (COPPE/UFRJ), Rio de Janeiro, RJ (Brazil)

    2013-07-01

    An accurate and efficient method for reconstructing pin to pin of the nuclear power density distribution, involving the analytical solution of the diffusion equation for two-dimensional neutron energy groups in homogeneous nodes, is presented. The boundary conditions used for analytic as solution are the four currents or fluxes on the surface of the node, which are obtained by Nodal Expansion Method (known as NEM) and four fluxes at the vertices of a node calculated using the finite difference method. The analytical solution found is the homogeneous distribution of neutron flux. Detailed distributions pin to pin inside a fuel assembly are estimated by the product of homogeneous flux distribution by local heterogeneous form function. Furthermore, the form functions of flux and power are used. The results obtained with this method have a good accuracy when compared with reference values. (author)

  8. Analytical method for reconstruction pin to pin of the nuclear power density distribution

    International Nuclear Information System (INIS)

    Pessoa, Paulo O.; Silva, Fernando C.; Martinez, Aquilino S.

    2013-01-01

    An accurate and efficient method for reconstructing pin to pin of the nuclear power density distribution, involving the analytical solution of the diffusion equation for two-dimensional neutron energy groups in homogeneous nodes, is presented. The boundary conditions used for analytic as solution are the four currents or fluxes on the surface of the node, which are obtained by Nodal Expansion Method (known as NEM) and four fluxes at the vertices of a node calculated using the finite difference method. The analytical solution found is the homogeneous distribution of neutron flux. Detailed distributions pin to pin inside a fuel assembly are estimated by the product of homogeneous flux distribution by local heterogeneous form function. Furthermore, the form functions of flux and power are used. The results obtained with this method have a good accuracy when compared with reference values. (author)

  9. Nuclear charge and magnetization densities of single particle states

    International Nuclear Information System (INIS)

    Frois, B.

    1985-01-01

    High energy electron scattering data have recently determined the spatial distributions of nucleons in the center of nuclei with amazing accuracy. For the first time we have access to the structure of the nuclear interior throughout the periodic table. The spatial resolution achieved by high momentum transfer measurements is now sufficient to define clearly the present limits of nuclear theory. The experimental situation is briefly reviewed and the results interpreted in the framework of self-consistent field theory. The shapes of single particle distributions in the nuclear interior are found to be in surprisingly good agreement with the predictions of mean field theory. The effects of correlations are discussed. (orig.)

  10. Nuclear charge and magnetization densities of single particle states

    International Nuclear Information System (INIS)

    Frois, B.

    1985-05-01

    High energy electron scattering data have recently determined the spatial distributions of nucleons in the center of nuclei with amazing accuracy. For the first time we have access to the structure of the nuclear interior throughout the periodic table. The spatial resolution achieved by high momentum transfer measurements is now sufficient to define clearly the present limits of nuclear theory. The experimental situation is briefly reviewed and the results interpreted in the framework of self-consistent field theory. The shapes of single particle distributions in the nuclear interior are found to be in surprisingly good agreement with the predictions of mean field theory. The effects of correlations are discussed

  11. The determination of nuclear matter temperature and density

    International Nuclear Information System (INIS)

    Wolf, K.L.

    1981-01-01

    The purpose of this paper is to review some of the things we have learned about nuclear matter under extreme conditions during the past few years in relativistic heavy ion studies. High energy heavy-ion collisions provide a unique mechanism for exploring the dependence of the nuclear potential energy epsilon(rho,T) on the degree of compression and excitation, and may even show the existence of new phases of matter. Thus the determination of the nuclear equation of state remains the ultimate goal of many researchers in this field. (orig.)

  12. Nuclear Level Densities for Modeling Nuclear Reactions: An Efficient Approach Using Statistical Spectroscopy: Annual Scientific Report July 2004

    International Nuclear Information System (INIS)

    Calvin W. Johnson

    2004-01-01

    The general goal of the project is to develop and implement computer codes and input files to compute nuclear densities of state. Such densities are important input into calculations of statistical neutron capture, and are difficult to access experimentally. In particular, we will focus on calculating densities for nuclides in the mass range A ?????? 50 - 100. We use statistical spectroscopy, a moments method based upon a microscopic framework, the interacting shell model. In this report we present our progress for the past year

  13. 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

  14. 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.

  15. Analyzing the financial crisis using the entropy density function

    Science.gov (United States)

    Oh, Gabjin; Kim, Ho-yong; Ahn, Seok-Won; Kwak, Wooseop

    2015-02-01

    The risk that is created by nonlinear interactions among subjects in economic systems is assumed to increase during an abnormal state of a financial market. Nevertheless, investigating the systemic risk in financial markets following the global financial crisis is not sufficient. In this paper, we analyze the entropy density function in the return time series for several financial markets, such as the S&P500, KOSPI, and DAX indices, from October 2002 to December 2011 and analyze the variability in the entropy value over time. We find that the entropy density function of the S&P500 index during the subprime crisis exhibits a significant decrease compared to that in other periods, whereas the other markets, such as those in Germany and Korea, exhibit no significant decrease during the market crisis. These findings demonstrate that the S&P500 index generated a regular pattern in the return time series during the financial crisis.

  16. Modeling of nanoscale liquid mixture transport by density functional hydrodynamics

    Science.gov (United States)

    Dinariev, Oleg Yu.; Evseev, Nikolay V.

    2017-06-01

    Modeling of multiphase compositional hydrodynamics at nanoscale is performed by means of density functional hydrodynamics (DFH). DFH is the method based on density functional theory and continuum mechanics. This method has been developed by the authors over 20 years and used for modeling in various multiphase hydrodynamic applications. In this paper, DFH was further extended to encompass phenomena inherent in liquids at nanoscale. The new DFH extension is based on the introduction of external potentials for chemical components. These potentials are localized in the vicinity of solid surfaces and take account of the van der Waals forces. A set of numerical examples, including disjoining pressure, film precursors, anomalous rheology, liquid in contact with heterogeneous surface, capillary condensation, and forward and reverse osmosis, is presented to demonstrate modeling capabilities.

  17. 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

  18. Density functional application to strongly correlated electron systems

    International Nuclear Information System (INIS)

    Eschrig, H.; Koepernik, K.; Chaplygin, I.

    2003-01-01

    The local spin density approximation plus onsite Coulomb repulsion approach (LSDA+U) to density functional theory is carefully reanalyzed. Its possible link to single-particle Green's function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site interaction matrix elements linking them to the values of U and J is presented. All necessary expressions for an implementation of LSDA+U into a non-orthogonal basis solver for the Kohn-Sham equations are given, and implementation into the full-potential local-orbital solver (Phys. Rev. B 59 (1999) 1743) is made. Results of application to several planar cuprate structures are reported in detail and conclusions on the interpretation of the physics of the electronic structure of the cuprates are drawn

  19. Experimental investigation of statistical density function of decaying radioactive sources

    International Nuclear Information System (INIS)

    Salma, I.; Zemplen-Papp, E.

    1991-01-01

    The validity of the Poisson and the λ P(k) modified Poisson statistical density functions of observing k events in a short time interval is investigated experimentally in radioactive decay detection for various measuring times. The experiments to measure radioactive decay were performed with 89m Y, using a multichannel analyzer. According to the results, Poisson statistics adequately describes the counting experiment for short measuring times. (author) 13 refs.; 4 figs

  20. 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.

  1. 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.

  2. Assumed Probability Density Functions for Shallow and Deep Convection

    OpenAIRE

    Steven K Krueger; Peter A Bogenschutz; Marat Khairoutdinov

    2010-01-01

    The assumed joint probability density function (PDF) between vertical velocity and conserved temperature and total water scalars has been suggested to be a relatively computationally inexpensive and unified subgrid-scale (SGS) parameterization for boundary layer clouds and turbulent moments. This paper analyzes the performance of five families of PDFs using large-eddy simulations of deep convection, shallow convection, and a transition from stratocumulus to trade wind cumulus. Three of the PD...

  3. 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

  4. 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.

  5. 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

  6. Spin-density functional for exchange anisotropic Heisenberg model

    International Nuclear Information System (INIS)

    Prata, G.N.; Penteado, P.H.; Souza, F.C.; Libero, Valter L.

    2009-01-01

    Ground-state energies for antiferromagnetic Heisenberg models with exchange anisotropy are estimated by means of a local-spin approximation made in the context of the density functional theory. Correlation energy is obtained using the non-linear spin-wave theory for homogeneous systems from which the spin functional is built. Although applicable to chains of any size, the results are shown for small number of sites, to exhibit finite-size effects and allow comparison with exact-numerical data from direct diagonalization of small chains.

  7. 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...

  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. Importance of nuclear triaxiality for electromagnetic strength, level density and neutron capture cross sections in heavy nuclei

    CERN Document Server

    Grosse, Eckart; Massarczyk, Ralph

    2014-01-01

    Cross sections for neutron capture in the range of unresolved resonances are predicted simultaneously to level distances at the neutron threshold for more than 100 spin-0 target nuclei with A >70. Assuming triaxiality in nearly all these nuclei a combined parameterization for both, level density and photon strength is presented. The strength functions used are based on a global fit to IVGDR shapes by the sum of three Lorentzians adding up to the TRK sum rule and theory-based predictions for the A-dependence of pole energies and spreading widths. For the small spins reached by capture level densities are well described by only one free global parameter; a significant collective enhancement due to the deviation from axial symmetry is observed. Reliable predictions for compound nuclear reactions also outside the valley of stability as expected from the derived global parameterization are important for nuclear astrophysics and for the transmutation of nuclear waste.

  10. 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

  11. 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.

  12. Nuclear Oversight Function at Krsko NPP

    International Nuclear Information System (INIS)

    Bozin, B.; Kavsek, D.

    2010-01-01

    The nuclear oversight function is used at the Krsko NPP constructively to strengthen safety and improve performance. Nuclear safety is kept under constant examination through a variety of monitoring techniques and activities, some of which provide an independent review. The nuclear oversight function at the Krsko NPP is accomplished by Quality and Nuclear Oversight Division (SKV). SKV has completed its mission through a combination of compliance, performance and effectiveness-based assessments. The performance-based assessment is an assessment using various techniques (observations, interviews, walk-downs, document reviews) to assure compliance with standards and regulations, obtain insight into performance, performance trends and also to identify opportunities to improve effectiveness of implementation. Generally, the performance-based approach to oversight function is based on some essential elements. The most important one which is developed and implemented is an oversight program (procedure). The program focuses on techniques, activities and objectives commensurate with their significance to plant operational safety. These techniques and activities are: self-assessments, assessments, audits, performance indicators, monitoring of corrective action program (CAP), industry independent reviews (such as IAEA's OSART and WANO Peer Review), industry benchmarking etc. Graded approach is an inherent product of a performance based program and ranking process. It is important not only to focus on the highest ranked performance based attributes but to lead to effective utilization of an oversight program. The attributes selected for oversight need to be based on plant specific experience, current industry operating experience, supplier's performance and quality issues. Collaboration within the industry and effective utility oversight of processes and design activities are essential for achieving good plant performance. So the oversight program must integrate relevant

  13. Excitation energy and angular momentum dependence of the nuclear level densities

    International Nuclear Information System (INIS)

    Razavi, R.; Kakavand, T.; Behkami, A. N.

    2007-01-01

    We have investigated the excitation energy (E) dependence of nuclear level density for Bethe formula and constant temperature model. The level density parameter aa nd the back shifted energy from the Bethe formula are obtained by fitting the complete level schemes. Also the level density parameters from the constant temperature model have been determined for several nuclei. we have shown that the microscopic theory provides more precise information on the nuclear level densities. On the other hand, the spin cut-off parameter and effective moment of inertia are determined by studying of the angular momentum (J) dependence of the nuclear level density, and effective moment of inertia is compared with rigid body value.

  14. Functional Measurements in Nuclear Medicine. Chapter 16

    Energy Technology Data Exchange (ETDEWEB)

    Myers, M. J. [Institute of Clinical Sciences, Imperial College London, London (United Kingdom)

    2014-12-15

    The strength of nuclear medicine lies in using the tracer method to acquire information about how an organ is or is not functioning as it should. This modality, therefore, focuses on physiological organ function for diagnoses and not on anatomical information such as X ray computed tomography (CT) or magnetic resonance imaging. The three aspects involved in the process are: (i) choice of radioactive tracer, (ii) method of detection of the emissions from the tracer, and (iii) analysis of the results of the detection. The radioactive tracers on which nuclear medicine (or molecular imaging as it is increasingly being called) is based are designed to participate in or ‘trace’ a chosen function of the body. Their distribution is then found by detecting and locating the emissions, usually γ photons, of the radioactive tracer. The tracer may be involved in a metabolic process, such as iodine in the thyroid, or it may take part in a physiological process because of its physical make-up, such as macroaggregate of albumin (MAA) in the lungs.

  15. Density-dependence of functional spiking networks in vitro

    Energy Technology Data Exchange (ETDEWEB)

    Ham, Michael I [Los Alamos National Laboratory; Gintautuas, Vadas [Los Alamos National Laboratory; Rodriguez, Marko A [Los Alamos National Laboratory; Bettencourt, Luis M A [Los Alamos National Laboratory; Bennett, Ryan [UNIV OF NORTH TEXAS; Santa Maria, Cara L [UNIV OF NORTH TEXAS

    2008-01-01

    During development, the mammalian brain differentiates into specialized regions with unique functional abilities. While many factors contribute to this functional specialization, we explore the effect neuronal density can have on neuronal interactions. Two types of networks, dense (50,000 neurons and glia support cells) and sparse (12,000 neurons and glia support cells), are studied. A competitive first response model is applied to construct activation graphs that represent pairwise neuronal interactions. By observing the evolution of these graphs during development in vitro we observe that dense networks form activation connections earlier than sparse networks, and that link-!llltropy analysis of the resulting dense activation graphs reveals that balanced directional connections dominate. Information theoretic measures reveal in addition that early functional information interactions (of order 3) are synergetic in both dense and sparse networks. However, during development in vitro, such interactions become redundant in dense, but not sparse networks. Large values of activation graph link-entropy correlate strongly with redundant ensembles observed in the dense networks. Results demonstrate differences between dense and sparse networks in terms of informational groups, pairwise relationships, and activation graphs. These differences suggest that variations in cell density may result in different functional specialization of nervous system tissue also in vivo.

  16. Density functional theory: Its origins, rise to prominence, and future

    Science.gov (United States)

    Jones, R. O.

    2015-07-01

    In little more than 20 years, the number of applications of the density functional (DF) formalism in chemistry and materials science has grown in an astonishing fashion. The number of publications alone shows that DF calculations make up a huge success story, and many younger colleagues are surprised to learn that the widespread application of density functional methods, particularly in chemistry, began only after 1990. This is indeed unexpected, because the origins are usually traced to the papers of Hohenberg, Kohn, and Sham more than a quarter of a century earlier. The DF formalism, its applications, and prospects were reviewed for this journal in 1989. About the same time, the combination of DF calculations with molecular dynamics promised to provide an efficient way to study structures and reactions in molecules and extended systems. This paper reviews the development of density-related methods back to the early years of quantum mechanics and follows the breakthrough in their application after 1990. The two examples from biochemistry and materials science are among the many current applications that were simply far beyond expectations in 1990. The reasons why—50 years after its modern formulation and after two decades of rapid expansion—some of the most cited practitioners in the field are concerned about its future are discussed.

  17. Density functional study of the bonding in small silicon clusters

    International Nuclear Information System (INIS)

    Fournier, R.; Sinnott, S.B.; DePristo, A.E.

    1992-01-01

    We report the ground electronic state, equilibrium geometry, vibrational frequencies, and binding energy for various isomers of Si n (n = 2--8) obtained with the linear combination of atomic orbitals-density functional method. We used both a local density approximation approach and one with gradient corrections. Our local density approximation results concerning the relative stability of electronic states and isomers are in agreement with Hartree--Fock and Moller--Plesset (MP2) calculations [K. Raghavachari and C. M. Rohlfing, J. Chem. Phys. 89, 2219 (1988)]. The binding energies calculated with the gradient corrected functional are in good agreement with experiment (Si 2 and Si 3 ) and with the best theoretical estimates. Our analysis of the bonding reveals two limiting modes of bonding and classes of silicon clusters. One class of clusters is characterized by relatively large s atomic populations and a large number of weak bonds, while the other class of clusters is characterized by relatively small s atomic populations and a small number of strong bonds

  18. Density determination of sintered ceramic nuclear fuel materials

    International Nuclear Information System (INIS)

    Landspersky, H.; Medek, J.

    1980-01-01

    The feasibility was tested of using solids for pycnometric determination of the density of uranium dioxide-based sintered ceramic fuel materials manufactured by the sol-gel method in the shape of spherical particles of 0.7 to 1.0 mm in size and of particles smaller than 200 μm. For fine particles, this is the only usable method of determining their density which is a very important parameter of the fine fraction when it is employed for the manufacture of fuel elements by vibration compacting. The method consists in compacting a mixture of pycnometric material and dispersed particles of uranium dioxide, determining the size and weight of the compact, and in calculating the density of the material measured from the weight of the oxide sample in the mixture. (author)

  19. Critical Analysis of Non-Nuclear Electron-Density Maxima and the Maximum Entropy Method

    NARCIS (Netherlands)

    de Vries, R.Y.; Briels, Willem J.; Feil, D.; Feil, D.

    1996-01-01

    Experimental evidence for the existence of non-nuclear maxima in charge densities is questioned. It is shown that the non-nuclear maxima reported for silicon are artifacts of the maximum entropy method that was used to analyze the x-ray diffraction data. This method can be improved by the use of

  20. Calculation of Monte Carlo importance functions for use in nuclear-well logging calculations

    International Nuclear Information System (INIS)

    Soran, P.D.; McKeon, D.C.; Booth, T.E.

    1989-07-01

    Importance sampling is essential to the timely solution of Monte Carlo nuclear-logging computer simulations. Achieving minimum variance (maximum precision) of a response in minimum computation time is one criteria for the choice of an importance function. Various methods for calculating importance functions will be presented, new methods investigated, and comparisons with porosity and density tools will be shown. 5 refs., 1 tab

  1. 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.

  2. Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies.

    Science.gov (United States)

    Yang, Yang; Culpitt, Tanner; Hammes-Schiffer, Sharon

    2018-04-05

    The quantum mechanical treatment of both electrons and protons in the calculation of excited state properties is critical for describing nonadiabatic processes such as photoinduced proton-coupled electron transfer. Multicomponent density functional theory enables the consistent quantum mechanical treatment of more than one type of particle and has been implemented previously for studying ground state molecular properties within the nuclear-electronic orbital (NEO) framework, where all electrons and specified protons are treated quantum mechanically. To enable the study of excited state molecular properties, herein the linear response multicomponent time-dependent density functional theory (TDDFT) is derived and implemented within the NEO framework. Initial applications to FHF - and HCN illustrate that NEO-TDDFT provides accurate proton and electron excitation energies within a single calculation. As its computational cost is similar to that of conventional electronic TDDFT, the NEO-TDDFT approach is promising for diverse applications, particularly nonadiabatic proton transfer reactions, which may exhibit mixed electron-proton vibronic excitations.

  3. Density functional calculations for atoms, molecules and clusters

    International Nuclear Information System (INIS)

    Gunnarsson, O.; Jones, R.O.

    1980-01-01

    The density functional formalism provides a framework for including exchange and correlation effects in the calculation of ground state properties of many-electron systems. The reduction of the problem to the solution of single-particle equations leads to important numerical advantages over other ab initio methods of incorporating correlation effects. The essential features of the scheme are outlined and results obtained for atomic and molecular systems are surveyed. The local spin density (LSD) approximation gives generally good results for systems where the bonding involves s and p electrons, but results are less satisfactory for d-bonded systems. Non-local modifications to the LSD approximation have been tested on atomic systems yielding much improved total energies. (Auth.)

  4. 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.

  5. Plasmon modes of bilayer molybdenum disulfide: a density functional study

    Science.gov (United States)

    Torbatian, Z.; Asgari, R.

    2017-11-01

    We explore the collective electronic excitations of bilayer molybdenum disulfide (MoS2) using density functional theory together with random phase approximation. The many-body dielectric function and electron energy-loss spectra are calculated using an ab initio based model involving material-realistic physical properties. The electron energy-loss function of the bilayer MoS2 system is found to be sensitive to either electron or hole doping and this is due to the fact that the Kohn-Sham band dispersions are not symmetric for energies above and below the zero Fermi level. Three plasmon modes are predicted, a damped high-energy mode, one optical mode (in-phase mode) for which the plasmon dispersion exhibits \\sqrt q in the long wavelength limit originating from low-energy electron scattering and finally a highly damped acoustic mode (out-of-phase mode).

  6. High precision measurement of fuel density profiles in nuclear fusion plasmas

    NARCIS (Netherlands)

    Svensson, J.; von Hellermann, M.; Konig, R.

    2002-01-01

    This paper presents a method for deducing fuel density profiles of nuclear fusion plasmas in realtime during an experiment. A Multi Layer Perceptron (MLP) neural network is used to create a mapping between plasma radiation spectra and indirectly deduced hydrogen isotope densities. By combining

  7. The maximum entropy determination of nuclear densities of calcium isotopes from elastic scattering of alpha particles

    International Nuclear Information System (INIS)

    Engel, Y.M.; Friedman, E.; Levine, R.D.

    1982-01-01

    Radial moments of the real part of the optical potential for elastic scattering of 104 MeV α particles are used as constraints, in determining the nuclear density of maximal entropy. The potential is related to the density by the folding model. (orig.)

  8. SPENT NUCLEAR FUEL NUMBER DENSITIES FOR MULTI-PURPOSE CANISTER CRITICALITY CALCULATIONS

    International Nuclear Information System (INIS)

    D. A. Thomas

    1996-01-01

    The purpose of this analysis is to calculate the number densities for spent nuclear fuel (SNF) to be used in criticality evaluations of the Multi-Purpose Canister (MPC) waste packages. The objective of this analysis is to provide material number density information which will be referenced by future MPC criticality design analyses, such as for those supporting the Conceptual Design Report

  9. Quantum Chromodynamics and Nuclear Physics at Extreme Energy Density

    Energy Technology Data Exchange (ETDEWEB)

    Mueller, B.; Bass, S.A.; Chandrasekharan, S.; Mehen, T.; Springer, R.P.

    2005-11-07

    The report describes research in theoretical quantum chromodynamics, including effective field theories of hadronic interactions, properties of strongly interacting matter at extreme energy density, phenomenology of relativistic heavy ion collisions, and algorithms and numerical simulations of lattice gauge theory and other many-body systems.

  10. Quantum Chromodynamics and Nuclear Physics at Extreme Energy Density

    International Nuclear Information System (INIS)

    Mueller, B.; Bass, S.A.; Chandrasekharan, S.; Mehen, T.; Springer, R.P.

    2005-01-01

    The report describes research in theoretical quantum chromodynamics, including effective field theories of hadronic interactions, properties of strongly interacting matter at extreme energy density, phenomenology of relativistic heavy ion collisions, and algorithms and numerical simulations of lattice gauge theory and other many-body systems.

  11. Characterizing the Spatial Density Functions of Neural Arbors

    Science.gov (United States)

    Teeter, Corinne Michelle

    Recently, it has been proposed that a universal function describes the way in which all arbors (axons and dendrites) spread their branches over space. Data from fish retinal ganglion cells as well as cortical and hippocampal arbors from mouse, rat, cat, monkey and human provide evidence that all arbor density functions (adf) can be described by a Gaussian function truncated at approximately two standard deviations. A Gaussian density function implies that there is a minimal set of parameters needed to describe an adf: two or three standard deviations (depending on the dimensionality of the arbor) and an amplitude. However, the parameters needed to completely describe an adf could be further constrained by a scaling law found between the product of the standard deviations and the amplitude of the function. In the following document, I examine the scaling law relationship in order to determine the minimal set of parameters needed to describe an adf. First, I find that the at, two-dimensional arbors of fish retinal ganglion cells require only two out of the three fundamental parameters to completely describe their density functions. Second, the three-dimensional, volume filling, cortical arbors require four fundamental parameters: three standard deviations and the total length of an arbor (which corresponds to the amplitude of the function). Next, I characterize the shape of arbors in the context of the fundamental parameters. I show that the parameter distributions of the fish retinal ganglion cells are largely homogenous. In general, axons are bigger and less dense than dendrites; however, they are similarly shaped. The parameter distributions of these two arbor types overlap and, therefore, can only be differentiated from one another probabilistically based on their adfs. Despite artifacts in the cortical arbor data, different types of arbors (apical dendrites, non-apical dendrites, and axons) can generally be differentiated based on their adfs. In addition, within

  12. Polymer physics of nuclear organization and function

    Energy Technology Data Exchange (ETDEWEB)

    Amitai, A. [Department of Chemical Engineering, Institute for Medical Engineering & Science, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); Holcman, D., E-mail: david.holcman@ens.fr [Department of Applied Mathematics and Theoretical Physics (DAMTP), University of Cambridge, Churchill College, CB30DS, Cambridge (United Kingdom); Ecole Normale Superieure, Paris (France)

    2017-03-23

    We review here recent progress to link the nuclear organization to its function, based on elementary physical processes such as diffusion, polymer dynamics of DNA, chromatin and the search mechanism for a small target by double-stranded DNA (dsDNA) break. These physical models and their analysis make it possible to compute critical rates involved in cell reorganization timing, which depend on many parameters. In the framework of polymer models, various empirical observations are interpreted as anomalous diffusion of chromatin at various time scales. The reviewed theoretical approaches offer a framework for extracting features, biophysical parameters, predictions, and so on, based on a large variety of experimental data, such as chromosomal capture data, single particle trajectories, and more. Combining theoretical approaches with live cell microscopy data should unveil some of the still unexplained behavior of the nucleus in carrying out some of its key function involved in survival, DNA repair or gene activation.

  13. Computational Benchmarking for Ultrafast Electron Dynamics: Wave Function Methods vs Density Functional Theory.

    Science.gov (United States)

    Oliveira, Micael J T; Mignolet, Benoit; Kus, Tomasz; Papadopoulos, Theodoros A; Remacle, F; Verstraete, Matthieu J

    2015-05-12

    Attosecond electron dynamics in small- and medium-sized molecules, induced by an ultrashort strong optical pulse, is studied computationally for a frozen nuclear geometry. The importance of exchange and correlation effects on the nonequilibrium electron dynamics induced by the interaction of the molecule with the strong optical pulse is analyzed by comparing the solution of the time-dependent Schrödinger equation based on the correlated field-free stationary electronic states computed with the equationof-motion coupled cluster singles and doubles and the complete active space multi-configurational self-consistent field methodologies on one hand, and various functionals in real-time time-dependent density functional theory (TDDFT) on the other. We aim to evaluate the performance of the latter approach, which is very widely used for nonlinear absorption processes and whose computational cost has a more favorable scaling with the system size. We focus on LiH as a toy model for a nontrivial molecule and show that our conclusions carry over to larger molecules, exemplified by ABCU (C10H19N). The molecules are probed with IR and UV pulses whose intensities are not strong enough to significantly ionize the system. By comparing the evolution of the time-dependent field-free electronic dipole moment, as well as its Fourier power spectrum, we show that TD-DFT performs qualitatively well in most cases. Contrary to previous studies, we find almost no changes in the TD-DFT excitation energies when excited states are populated. Transitions between states of different symmetries are induced using pulses polarized in different directions. We observe that the performance of TD-DFT does not depend on the symmetry of the states involved in the transition.

  14. Determination of nuclear-matter temperature and density

    International Nuclear Information System (INIS)

    Wolf, K.L.

    1980-01-01

    Some of the things learned about nuclear matter under extreme conditions during the past few years in relativistic heavy ion studies are reviewed. Two developments are discussed. The completion of analyses and publication of results from the impact parameter selected, single-particle inclusive experiments have proven to be important. Preliminary results from the new generation of two-particle correlation and particle-exclusive measurements, especially those using streamer chambers, look even more definitive. Also the measurement of more exotic ejectiles with long mean free paths in nuclear matter promises to provide more basic information. Calculations are offering real guidance and are providing explanations of high energy collisions. The Monte Carlo and intranuclear cascade calculations discussed are especially informative

  15. Hadronic spectral functions in nuclear matter

    International Nuclear Information System (INIS)

    Post, M.; Leupold, S.; Mosel, U.

    2004-01-01

    We study the in-medium properties of mesons (π,η,ρ) and baryon resonances in cold nuclear matter within a coupled-channel analysis. The meson self energies are generated by particle-hole excitations. Thus multi-peak spectra are obtained for the mesonic spectral functions. In turn this leads to medium-modifications of the baryon resonances. Special care is taken to respect the analyticity of the spectral functions and to take into account effects from short-range correlations both for positive and negative parity states. Our model produces sensible results for pion and Δ dynamics in nuclear matter. We find a strong interplay of the ρ meson and the D 13 (1520), which moves spectral strength of the ρ spectrum to smaller invariant masses and leads to a broadening of the baryon resonance. The optical potential for the η meson resulting from our model is rather attractive whereas the in-medium properties modifications of the S 11 (1535) are found to be quite small

  16. INTERACTIVE VISUALIZATION OF PROBABILITY AND CUMULATIVE DENSITY FUNCTIONS

    KAUST Repository

    Potter, Kristin; Kirby, Robert Michael; Xiu, Dongbin; Johnson, Chris R.

    2012-01-01

    The probability density function (PDF), and its corresponding cumulative density function (CDF), provide direct statistical insight into the characterization of a random process or field. Typically displayed as a histogram, one can infer probabilities of the occurrence of particular events. When examining a field over some two-dimensional domain in which at each point a PDF of the function values is available, it is challenging to assess the global (stochastic) features present within the field. In this paper, we present a visualization system that allows the user to examine two-dimensional data sets in which PDF (or CDF) information is available at any position within the domain. The tool provides a contour display showing the normed difference between the PDFs and an ansatz PDF selected by the user and, furthermore, allows the user to interactively examine the PDF at any particular position. Canonical examples of the tool are provided to help guide the reader into the mapping of stochastic information to visual cues along with a description of the use of the tool for examining data generated from an uncertainty quantification exercise accomplished within the field of electrophysiology.

  17. Graphene oxide and adsorption of chloroform: A density functional study

    Energy Technology Data Exchange (ETDEWEB)

    Kuisma, Elena; Hansson, C. Fredrik; Lindberg, Th. Benjamin; Gillberg, Christoffer A.; Idh, Sebastian; Schröder, Elsebeth, E-mail: schroder@chalmers.se [Quantum Device Physics Laboratory, Microtechnology and Nanoscience (MC2), Chalmers University of Technology, SE-412 96 Göteborg (Sweden)

    2016-05-14

    Chlorinated hydrocarbon compounds are of environmental concerns, since they are toxic to humans and other mammals, and are widespread, and exposure is hard to avoid. Understanding and improving methods to reduce the amount of the substances are important. We present an atomic-scale calculational study of the adsorption of chlorine-based substance chloroform (CHCl{sub 3}) on graphene oxide, as a step in estimating the capacity of graphene oxide for filtering out such substances, e.g., from drinking water. The calculations are based on density functional theory, and the recently developed consistent-exchange functional for the van der Waals density-functional method is employed. We obtain values of the chloroform adsorption energy varying from roughly 0.2 to 0.4 eV per molecule. This is comparable to previously found results for chloroform adsorbed directly on clean graphene, using similar calculations. In a wet environment, like filters for drinking water, the graphene will not stay clean and will likely oxidize, and thus adsorption onto graphene oxide, rather than clean graphene, is a more relevant process to study.

  18. Comparison between Nuclear Data Libraries of Different Density of Data for H in Light Water

    International Nuclear Information System (INIS)

    Torres, Lourdes; Gillette, Victor

    2003-01-01

    We introduce the results of comparison between nuclear data libraries at different density of data.Nuclear data libraries were produced for hydrogen (H) in light water at different density of data.These libraries were produced using the NJOY nuclear data processing system.With this code we produce pointwise cross sections and related quantities, in the ENDF format, and in the ACE format for MCNP.Experimental neutron spectrum was compared with MCNP4C simulations, based on the produced libraries and calculation time

  19. Calculation of nuclear level density parameters of some light deformed medical radionuclides using collective excitation modes of observed nuclear spectra

    International Nuclear Information System (INIS)

    Okuducu, S.; Sarac, H.; Akti, N. N.; Boeluekdemir, M. H.; Tel, E.

    2010-01-01

    In this study the nuclear energy level density based on nuclear collective excitation mechanism has been identified in terms of the low-lying collective level bands at near the neutron binding energy. Nuclear level density parameters of some light deformed medical radionuclides used widely in medical applications have been calculated by using different collective excitation modes of observed nuclear spectra. The calculated parameters have been used successfully in estimation of the neutron-capture cross section basic data for the production of new medical radionuclides. The investigated radionuclides have been considered in the region of mass number 40< A< 100. The method used in the present work assumes equidistance spacing of the collective coupled state bands of the interest radionuclides. The present calculated results have been compared with the compiled values from the literatures for s-wave neutron resonance data.

  20. Continuation of probability density functions using a generalized Lyapunov approach

    Energy Technology Data Exchange (ETDEWEB)

    Baars, S., E-mail: s.baars@rug.nl [Johann Bernoulli Institute for Mathematics and Computer Science, University of Groningen, P.O. Box 407, 9700 AK Groningen (Netherlands); Viebahn, J.P., E-mail: viebahn@cwi.nl [Centrum Wiskunde & Informatica (CWI), P.O. Box 94079, 1090 GB, Amsterdam (Netherlands); Mulder, T.E., E-mail: t.e.mulder@uu.nl [Institute for Marine and Atmospheric research Utrecht, Department of Physics and Astronomy, Utrecht University, Princetonplein 5, 3584 CC Utrecht (Netherlands); Kuehn, C., E-mail: ckuehn@ma.tum.de [Technical University of Munich, Faculty of Mathematics, Boltzmannstr. 3, 85748 Garching bei München (Germany); Wubs, F.W., E-mail: f.w.wubs@rug.nl [Johann Bernoulli Institute for Mathematics and Computer Science, University of Groningen, P.O. Box 407, 9700 AK Groningen (Netherlands); Dijkstra, H.A., E-mail: h.a.dijkstra@uu.nl [Institute for Marine and Atmospheric research Utrecht, Department of Physics and Astronomy, Utrecht University, Princetonplein 5, 3584 CC Utrecht (Netherlands); School of Chemical and Biomolecular Engineering, Cornell University, Ithaca, NY (United States)

    2017-05-01

    Techniques from numerical bifurcation theory are very useful to study transitions between steady fluid flow patterns and the instabilities involved. Here, we provide computational methodology to use parameter continuation in determining probability density functions of systems of stochastic partial differential equations near fixed points, under a small noise approximation. Key innovation is the efficient solution of a generalized Lyapunov equation using an iterative method involving low-rank approximations. We apply and illustrate the capabilities of the method using a problem in physical oceanography, i.e. the occurrence of multiple steady states of the Atlantic Ocean circulation.

  1. 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.

  2. 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

  3. Visualization techniques for spatial probability density function data

    Directory of Open Access Journals (Sweden)

    Udeepta D Bordoloi

    2006-01-01

    Full Text Available Novel visualization methods are presented for spatial probability density function data. These are spatial datasets, where each pixel is a random variable, and has multiple samples which are the results of experiments on that random variable. We use clustering as a means to reduce the information contained in these datasets; and present two different ways of interpreting and clustering the data. The clustering methods are used on two datasets, and the results are discussed with the help of visualization techniques designed for the spatial probability data.

  4. 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

  5. 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...

  6. Nuclear ``pasta'' phase within density dependent hadronic models

    Science.gov (United States)

    Avancini, S. S.; Brito, L.; Marinelli, J. R.; Menezes, D. P.; de Moraes, M. M. W.; Providência, C.; Santos, A. M.

    2009-03-01

    In the present paper, we investigate the onset of the “pasta” phase with different parametrizations of the density dependent hadronic model and compare the results with one of the usual parametrizations of the nonlinear Walecka model. The influence of the scalar-isovector virtual δ meson is shown. At zero temperature, two different methods are used, one based on coexistent phases and the other on the Thomas-Fermi approximation. At finite temperature, only the coexistence phases method is used. npe matter with fixed proton fractions and in β equilibrium are studied. We compare our results with restrictions imposed on the values of the density and pressure at the inner edge of the crust, obtained from observations of the Vela pulsar and recent isospin diffusion data from heavy-ion reactions, and with predictions from spinodal calculations.

  7. Nuclear 'pasta' phase within density dependent hadronic models

    International Nuclear Information System (INIS)

    Avancini, S. S.; Marinelli, J. R.; Menezes, D. P.; Moraes, M. M. W. de; Brito, L.; Providencia, C.; Santos, A. M.

    2009-01-01

    In the present paper, we investigate the onset of the 'pasta' phase with different parametrizations of the density dependent hadronic model and compare the results with one of the usual parametrizations of the nonlinear Walecka model. The influence of the scalar-isovector virtual δ meson is shown. At zero temperature, two different methods are used, one based on coexistent phases and the other on the Thomas-Fermi approximation. At finite temperature, only the coexistence phases method is used. npe matter with fixed proton fractions and in β equilibrium are studied. We compare our results with restrictions imposed on the values of the density and pressure at the inner edge of the crust, obtained from observations of the Vela pulsar and recent isospin diffusion data from heavy-ion reactions, and with predictions from spinodal calculations

  8. 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)

  9. Energetics of cyclohexane isomers: a density-functional study

    International Nuclear Information System (INIS)

    Lee, Chang Yol

    1999-01-01

    The binding energies and the geometric structures of conformational isomers of cyclohexane (C 6 H 12 ) are determined from the density-functional theory combined with ultrasoft pseudopotentials and gradient-corrected nonlocal exchange-correlation functionals. The ground-state chair conformation is found to have a binding energy of 99.457 eV, and the metastable twist-boat conformation has 99.161 eV. The chair conformation converts to another conformation via a half-chair conformation with an energy barrier of 0.507 eV whereas the twist-boat conformation converts to another twist-boat conformation via a boat conformation with a much smaller energy barrier of 0.015 eV

  10. Surface regulated arsenenes as Dirac materials: From density functional calculations

    International Nuclear Information System (INIS)

    Yuan, Junhui; Xie, Qingxing; Yu, Niannian; Wang, Jiafu

    2017-01-01

    Highlights: • The presence of Dirac cones in chemically decorated buckled arsenene AsX (X = CN, NC, NCO, NCS, and NCSe) has been revealed. • First-principles calculations show that all these chemically decorated arsenenes are kinetically stable in defending thermal fluctuations in room temperature. - Abstract: Using first principle calculations based on density functional theory (DFT), we have systematically investigated the structure stability and electronic properties of chemically decorated arsenenes, AsX (X = CN, NC, NCO, NCS and NCSe). Phonon dispersion and formation energy analysis reveal that all the five chemically decorated buckled arsenenes are energetically favorable and could be synthesized. Our study shows that wide-bandgap arsenene would turn into Dirac materials when functionalized by -X (X = CN, NC, NCO, NCS and NCSe) groups, rendering new promises in next generation high-performance electronic devices.

  11. 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....

  12. 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.

  13. 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.

  14. 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

  15. Approach to kinetic energy density functionals: Nonlocal terms with the structure of the von Weizsaecker functional

    International Nuclear Information System (INIS)

    Garcia-Aldea, David; Alvarellos, J. E.

    2008-01-01

    We propose a kinetic energy density functional scheme with nonlocal terms based on the von Weizsaecker functional, instead of the more traditional approach where the nonlocal terms have the structure of the Thomas-Fermi functional. The proposed functionals recover the exact kinetic energy and reproduce the linear response function of homogeneous electron systems. In order to assess their quality, we have tested the total kinetic energies as well as the kinetic energy density for atoms. The results show that these nonlocal functionals give as good results as the most sophisticated functionals in the literature. The proposed scheme for constructing the functionals means a step ahead in the field of fully nonlocal kinetic energy functionals, because they are capable of giving better local behavior than the semilocal functionals, yielding at the same time accurate results for total kinetic energies. Moreover, the functionals enjoy the possibility of being evaluated as a single integral in momentum space if an adequate reference density is defined, and then quasilinear scaling for the computational cost can be achieved

  16. Analysis on functions of mobile nuclear emergency monitoring lab

    International Nuclear Information System (INIS)

    Lai Yongfang; Wang Yonghong; Gao Jing; Sun Jian

    2012-01-01

    According to the fundamental purpose and mission of nuclear emergency monitoring and based on technological aspects, this paper discusses and analyses the functions and basic requirements on equipment in mobile radiation measurement lab in nuclear emergency response. (authors)

  17. Microscopic aspects of wetting using classical density functional theory

    Science.gov (United States)

    Yatsyshin, P.; Durán-Olivencia, M.-A.; Kalliadasis, S.

    2018-07-01

    Wetting is a rather efficient mechanism for nucleation of a phase (typically liquid) on the interface between two other phases (typically solid and gas). In many experimentally accessible cases of wetting, the interplay between the substrate structure, and the fluid–fluid and fluid–substrate intermolecular interactions brings about an entire ‘zoo’ of possible fluid configurations, such as liquid films with a thickness of a few nanometers, liquid nanodrops and liquid bridges. These fluid configurations are often associated with phase transitions occurring at the solid–gas interface and at lengths of just several molecular diameters away from the substrate. In this special issue article, we demonstrate how a fully microscopic classical density-functional framework can be applied to the efficient, rational and systematic exploration of the rich phase space of wetting phenomena. We consider a number of model prototype systems such as wetting on a planar wall, a chemically patterned wall and a wedge. Through density-functional computations we demonstrate that for these simply structured substrates the behaviour of the solid–gas interface is already highly complex and non-trivial.

  18. 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.

  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. Relationship between the Wigner function and the probability density function in quantum phase space representation

    International Nuclear Information System (INIS)

    Li Qianshu; Lue Liqiang; Wei Gongmin

    2004-01-01

    This paper discusses the relationship between the Wigner function, along with other related quasiprobability distribution functions, and the probability density distribution function constructed from the wave function of the Schroedinger equation in quantum phase space, as formulated by Torres-Vega and Frederick (TF). At the same time, a general approach in solving the wave function of the Schroedinger equation of TF quantum phase space theory is proposed. The relationship of the wave functions between the TF quantum phase space representation and the coordinate or momentum representation is thus revealed

  1. Low- and high-density nuclear equation of state and the hyperon puzzle

    Energy Technology Data Exchange (ETDEWEB)

    Colucci, Giuseppe; Sedrakian, Armen [Frankfurt Univ. (Germany). Inst. fuer Theoretische Physik

    2013-07-01

    The measurements of the unusually high mass of the millisecond pulsar PSR J1614-2230 (1.97 ± 0.04 M {sub CircleDot}) imposes a strong constraint on the nuclear Equation of State (EoS), in particular for what concerns the finite density behaviour of nuclear and neutron matter. In my talk I first discuss a model for the low-density part of the EoS, based on chiral one-pion exchange. I consider a self-consistent approach at finite temperature and density and show that even in a fully-relativistic theory the one-pion exchange contribution is dominated by a contact interaction. Then, a relativistic mean-field approach is used to discuss the high-density part of the EoS, including the presence of hyperons. In the latter, a density dependent parametrization is used and a parameter study on the hyperon-scalar meson coupling is performed.

  2. 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.

  3. Abnormal Functional Connectivity Density in Post-traumatic Stress Disorder.

    Science.gov (United States)

    Zhang, Youxue; Xie, Bing; Chen, Heng; Li, Meiling; Liu, Feng; Chen, Huafu

    2016-05-01

    Post-traumatic stress disorder (PTSD) is a psychiatric disorder that occurs in individuals who have experienced life-threatening mental traumas. Previous neuroimaging studies have indicated that the pathology of PTSD may be associated with the abnormal functional integration among brain regions. In the current study, we used functional connectivity density (FCD) mapping, a novel voxel-wise data-driven approach based on graph theory, to explore aberrant FC through the resting-state functional magnetic resonance imaging of the PTSD. We calculated both short- and long-range FCD in PTSD patients and healthy controls (HCs). Compared with HCs, PTSD patients showed significantly increased long-range FCD in the left dorsolateral prefrontal cortex (DLPFC), but no abnormal short-range FCD was found in PTSD. Furthermore, seed-based FC analysis of the left DLPFC showed increased connectivity in the left superior parietal lobe and visual cortex of PTSD patients. The results suggested that PTSD patients experienced a disruption of intrinsic long-range functional connections in the fronto-parietal network and visual cortex, which are associated with attention control and visual information processing.

  4. 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

  5. Self-consistent green function calculations for isospin asymmetric nuclear matter

    International Nuclear Information System (INIS)

    Mansour, Hesham; Gad, Khalaf; Hassaneen, Khaled S.A.

    2010-01-01

    The one-body potentials for protons and neutrons are obtained from the self-consistent Green-function calculations of asymmetric nuclear matter, in particular their dependence on the degree of proton/neutron asymmetry. Results of the binding energy per nucleon as a function of the density and asymmetry parameter are presented for the self-consistent Green function approach using the CD-Bonn potential. For the sake of comparison, the same calculations are performed using the Brueckner-Hartree-Fock approximation. The contribution of the hole-hole terms leads to a repulsive contribution to the energy per nucleon which increases with the nuclear density. The incompressibility for asymmetric nuclear matter has been also investigated in the framework of the self-consistent Green-function approach using the CD-Bonn potential. The behavior of the incompressibility is studied for different values of the nuclear density and the neutron excess parameter. The nuclear symmetry potential at fixed nuclear density is also calculated and its value decreases with increasing the nucleon energy. In particular, the nuclear symmetry potential at saturation density changes from positive to negative values at nucleon kinetic energy of about 200 MeV. For the sake of comparison, the same calculations are performed using the Brueckner-Hartree-Fock approximation. The proton/neutron effective mass splitting in neutron-rich matter has been studied. The predicted isospin splitting of the proton/neutron effective mass splitting in neutron-rich matter is such that m n * ≥ m p * . (author)

  6. Level densities and γ-strength functions in 148,149Sm

    International Nuclear Information System (INIS)

    Siem, S.; Guttormsen, M.; Ingeberg, K.; Melby, E.; Rekstad, J.; Schiller, A.; Voinov, A.

    2002-01-01

    The level densities and γ-strength functions of the weakly deformed 148 Sm and 149 Sm nuclei have been extracted. The temperature versus excitation energy curve, derived within the framework of the microcanonical ensemble, shows structures, which we associate with the breakup of Cooper pairs. The nuclear heat capacity is deduced within the framework of both the microcanonical and canonical ensembles. We observe negative heat capacity in the microcanonical ensemble whereas the canonical heat capacity exhibits an S shape as a function of temperature, both signals of a phase transition. The structures in the γ-strength functions are discussed in terms of the pygmy resonance and the scissors mode built on excited states. The samarium results are compared with data for the well-deformed 161,162 Dy, 166,167 Er, and 171,172 Yb isotopes and with data from (n,γ) experiments and giant dipole resonance studies

  7. Injection space charge: enlargements of flux density functioning point choice

    International Nuclear Information System (INIS)

    Ropert, A.

    In Saturne, injection consists of a synchrobetatron filling of the chamber, with the goal of providing a beam with the following characteristics circulating in the machine: horizontal flux density 90 πmm mrd, vertical flux density 210 πmm mrd, dispersion in moments +- 7 x 10 -3 , and number of particles 2 x 10 12 . The determination of the principal injection parameters was made by means of GOC calculation programs. The goal of this study is to show a certain number of phenomena induced by the forces due to space charge and left suspended up to this point: variations in the intensity injectable into the machine extension of the beam occupation zone in the ν/sub x'/ ν/sub z/ diagram, and turn-turn interactions. The effects of the space charge lead to a deterioration of the injected beam for certain functioning points leading to the selection of a zone in the ν/sub x'/ ν/sub z/ diagram that is particularly suitable for beam injection

  8. Interactive design of probability density functions for shape grammars

    KAUST Repository

    Dang, Minh

    2015-11-02

    A shape grammar defines a procedural shape space containing a variety of models of the same class, e.g. buildings, trees, furniture, airplanes, bikes, etc. We present a framework that enables a user to interactively design a probability density function (pdf) over such a shape space and to sample models according to the designed pdf. First, we propose a user interface that enables a user to quickly provide preference scores for selected shapes and suggest sampling strategies to decide which models to present to the user to evaluate. Second, we propose a novel kernel function to encode the similarity between two procedural models. Third, we propose a framework to interpolate user preference scores by combining multiple techniques: function factorization, Gaussian process regression, autorelevance detection, and l1 regularization. Fourth, we modify the original grammars to generate models with a pdf proportional to the user preference scores. Finally, we provide evaluations of our user interface and framework parameters and a comparison to other exploratory modeling techniques using modeling tasks in five example shape spaces: furniture, low-rise buildings, skyscrapers, airplanes, and vegetation.

  9. Existence of time-dependent density-functional theory for open electronic systems: time-dependent holographic electron density theorem.

    Science.gov (United States)

    Zheng, Xiao; Yam, ChiYung; Wang, Fan; Chen, GuanHua

    2011-08-28

    We present the time-dependent holographic electron density theorem (TD-HEDT), which lays the foundation of time-dependent density-functional theory (TDDFT) for open electronic systems. For any finite electronic system, the TD-HEDT formally establishes a one-to-one correspondence between the electron density inside any finite subsystem and the time-dependent external potential. As a result, any electronic property of an open system in principle can be determined uniquely by the electron density function inside the open region. Implications of the TD-HEDT on the practicality of TDDFT are also discussed.

  10. Nuclear enhanced power corrections to DIS structure functions

    OpenAIRE

    Guo, Xiaofeng; Qiu, Jianwei; Zhu, Wei

    2001-01-01

    We calculate nuclear enhanced power corrections to structure functions measured in deeply inelastic lepton-nucleus scattering in Quantum Chromodynamics (QCD). We find that the nuclear medium enhanced power corrections at order of $O(\\alpha_s/Q^2)$ enhance the longitudinal structure function $F_L$, and suppress the transverse structure function $F_1$. We demonstrate that strong nuclear effects in $\\sigma_A/\\sigma_D$ and $R_A/R_D$, recently observed by HERMES Collaboration, can be explained in ...

  11. The influence of chromosome density variations on the increase in nuclear disorder strength in carcinogenesis

    International Nuclear Information System (INIS)

    Kim, Jun Soo; Pradhan, Prabhakar; Backman, Vadim; Szleifer, Igal

    2011-01-01

    Microscopic structural changes have long been observed in cancer cells and used as a marker in cancer diagnosis. Recent development of an optical technique, partial-wave spectroscopy (PWS), enabled more sensitive detection of nanoscale structural changes in early carcinogenesis in terms of the disorder strength related to density variations. These nanoscale alterations precede the well-known microscopic morphological changes. We investigate the influence of nuclear density variations due to chromosome condensation on changes of disorder strength by computer simulations of model chromosomes. Nuclear configurations with different degrees of chromosome condensation are realized from simulations of decondensing chromosomes and the disorder strength is calculated for these nuclear configurations. We found that the disorder strength increases significantly for configurations with slightly more condensed chromosomes. Coupled with PWS measurements, the simulation results suggest that the chromosome condensation and the resulting spatial density inhomogeneity may represent one of the earliest events in carcinogenesis

  12. 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 (

  13. 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.

  14. Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations

    Directory of Open Access Journals (Sweden)

    George Fitzgerald

    2002-04-01

    Full Text Available Abstract: We report detailed density functional theory (DFT calculations of important mechanisms in the methanol to gasoline (MTG process in a zeolite catalyst. Various reaction paths and energy barriers involving C-O bond cleavage and the first C-C bond formation are investigated in detail using all-electron periodic supercell calculations and recently developed geometry optimization and transition state search algorithms. We have further investigated the formation of ethanol and have identified a different mechanism than previously reported [1], a reaction where water does not play any visible role. Contrary to recent cluster calculations, we were not able to find a stable surface ylide structure. However, a stable ylide structure built into the zeolite framework was found to be possible, albeit a very high reaction barrier.

  15. 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.

  16. 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

  17. Probability density functions for CP-violating rephasing invariants

    Science.gov (United States)

    Fortin, Jean-François; Giasson, Nicolas; Marleau, Luc

    2018-05-01

    The implications of the anarchy principle on CP violation in the lepton sector are investigated. A systematic method is introduced to compute the probability density functions for the CP-violating rephasing invariants of the PMNS matrix from the Haar measure relevant to the anarchy principle. Contrary to the CKM matrix which is hierarchical, it is shown that the Haar measure, and hence the anarchy principle, are very likely to lead to the observed PMNS matrix. Predictions on the CP-violating Dirac rephasing invariant |jD | and Majorana rephasing invariant |j1 | are also obtained. They correspond to 〈 |jD | 〉 Haar = π / 105 ≈ 0.030 and 〈 |j1 | 〉 Haar = 1 / (6 π) ≈ 0.053 respectively, in agreement with the experimental hint from T2K of | jDexp | ≈ 0.032 ± 0.005 (or ≈ 0.033 ± 0.003) for the normal (or inverted) hierarchy.

  18. 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.

  19. 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.

  20. Power density forecasting device for nuclear power plant

    International Nuclear Information System (INIS)

    Fukuzaki, Takaharu; Kiguchi, Takashi.

    1978-01-01

    Purpose: To attain effective reactor operation in a bwr type reactor by forecasting the power density of the reactor after adjustment and comparing the same with the present status of the reactor by the on-line calculation in a short time. Constitution: The present status for the reactor is estimated in a present status decision section based on a measurement signal from the reactor and it is stored in an operation result collection section. The reactor status after the forecasting is estimated in a forecasting section based on a setting signal from a forecasting condition setting section and it is compared with the result value from the operation results collection section. If the forecast value does not coincide with the result value in the above comparison, the setting value in the forecast condition setting section is changed in the control section. The above procedures are repeated so as to minimize the difference between the forecast value and the result value to thereby exactly forecast the reactor status and operate the reactor effectively. (Moriyama, K.)

  1. Molecular structures from density functional calculations with simulated annealing

    International Nuclear Information System (INIS)

    Jones, R.O.

    1991-01-01

    The geometrical structure of any aggregate of atoms is one of its basic properties and, in principle, straightforward to predict. One chooses a structure, determines the total energy E of the system of electrons and ions, and repeats the calculation for all possible geometries. The ground state structure is that with the lowest energy. A quantum mechanical calculation of the exact wave function Ψ would lead to the total energy, but this is practicable only in very small molecules. Furthermore, the number of local minima in the energy surface increases dramatically with increasing molecular size. While traditional ab initio methods have had many impressive successes, the difficulties have meant that they have focused on systems with relatively few local minima, or have used experiments or experience to limit the range of geometries studied. On the other hand, calculations for much larger molecules and extended systems are often forced to use simplifying assumptions about the interatomic forces that limit their predictive capability. The approach described here avoids both of these extremes: Total energies of predictive value are calculated without using semi-empirical force laws, and the problem of multiple minima in the energy surface is addressed. The density functional formalism, with a local density approximation for the exchange-correlation energy, allows one to calculate the total energy for a given geometry in an efficient, if approximate, manner. Calculations for heavier elements are not significantly more difficult than for those in the first row and provide an ideal way to study bonding trends. When coupled with finite-temperature molecular dynamics, this formalism can avoid many of the energetically unfavorable minima in the energy surface. We show here that the method leads to surprising and exciting results. (orig.)

  2. 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.)

  3. Study of chemical bonding in the interhalogen complexes based on density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Poleshchuk, O. Kh., E-mail: poleshch@tspu.edu.ru [National Research Tomsk Polytechnic University (Russian Federation); Fateev, A. V.; Yarkova, A. G. [Tomsk State Pedagogical University (Russian Federation); Ermakhanov, M. N.; Saidakhmetov, P. A. [M. Auezov South Kazakhstan State University (Kazakhstan)

    2016-12-15

    The density functional theory analysis was used for a number XYL complexes (XY is a dihalogen molecule and L is a Lewis base), formed between molecules I{sub 2}, ICl, IBr and pyridine. The calculated geometrical parameters, IR spectra and nuclear quadrupole interaction constants of iodine are consistent with the data of microwave spectroscopy and nuclear quadrupole resonance. The good correlation between the experimental and calculated binding energies of the inner electrons of iodine, chlorine and nitrogen atoms were found with the calculation using both Gaussian and Slater functions. The comparison of experimental and calculated changes in the electron density on the atoms upon complex formation suggested the choice of scheme for calculating the effective charge on the atoms, which allow us to interpret the experimental spectra. It is shown that the use of both calculated schemes allows us to predict the enthalpy of complex formation in close agreement with the experimental values. The energy analysis shows that in the complexes the electrostatic binding energy dominates that of covalent binding.

  4. Quadrupole collective dynamics from energy density functionals: Collective Hamiltonian and the interacting boson model

    International Nuclear Information System (INIS)

    Nomura, K.; Vretenar, D.; Niksic, T.; Otsuka, T.; Shimizu, N.

    2011-01-01

    Microscopic energy density functionals have become a standard tool for nuclear structure calculations, providing an accurate global description of nuclear ground states and collective excitations. For spectroscopic applications, this framework has to be extended to account for collective correlations related to restoration of symmetries broken by the static mean field, and for fluctuations of collective variables. In this paper, we compare two approaches to five-dimensional quadrupole dynamics: the collective Hamiltonian for quadrupole vibrations and rotations and the interacting boson model (IBM). The two models are compared in a study of the evolution of nonaxial shapes in Pt isotopes. Starting from the binding energy surfaces of 192,194,196 Pt, calculated with a microscopic energy density functional, we analyze the resulting low-energy collective spectra obtained from the collective Hamiltonian, and the corresponding IBM Hamiltonian. The calculated excitation spectra and transition probabilities for the ground-state bands and the γ-vibration bands are compared to the corresponding sequences of experimental states.

  5. Dynamics of the nuclear one-body density: small amplitude regime

    International Nuclear Information System (INIS)

    Nemes, M.C.; Toledo Piza, A.F.R. de.

    1984-01-01

    A microscopic treatment for the small amplitude limite of the equations of motion for the nuclear one-body density is presented. These were derived previously by means of projection techniques, and allow for the explicit separation of mean-field and collision effects which result from the dynamics of many-body correlations. The form of the nuclear response in the presence of collision effects is derived. An illustrative application to a soluble model is discussed. (Author) [pt

  6. Lagrangian analysis of two-phase hydrodynamic and nuclear-coupled density-wave oscillations

    International Nuclear Information System (INIS)

    Lahey, R.T. Jr.; Yadigaroglu, G.

    1974-01-01

    The mathematical technique known as the ''method of characteristics'' has been used to construct an exact, analytical solution to predict the onset of density-wave oscillations in diabatic two-phase systems, such as Boiling Water Nuclear Reactors (BWR's). Specifically, heater wall dynamics, boiling boundary dynamics and nuclear kinetics have been accounted for in this analysis. Emphasis is placed on giving the reader a clear physical understanding of the phenomena of two-phase density-wave oscillations. Explanations are presented in terms of block diagram logic, and phasor representations of the various pressure drop perturbations are given. (U.S.)

  7. Triton-3He relative and differential flows and the high density behavior of nuclear symmetry

    International Nuclear Information System (INIS)

    Yong, Gaochan; Li, Baoan; Chen, Liewen

    2010-01-01

    Using a transport model coupled with a phase-space coalescence after-burner we study the triton- 3 He relative and differential transverse flows in semi-central 132 Sn + 124 Sn reactions at a beam energy of 400 MeV/nucleon. We find that the triton- 3 He pairs carry interesting information about the density dependence of the nuclear symmetry energy. The t- 3 He relative flow can be used as a particularly powerful probe of the high-density behavior of the nuclear symmetry energy. (author)

  8. Formation and disintegration of high-density nuclear matter in heavy-ion collisions

    International Nuclear Information System (INIS)

    Kitazoe, Yasuhiro; Matsuoka, Kazuo; Sano, Mitsuo

    1976-01-01

    The formation of high-density nuclear matter which may be expected to be attained in high-energy heavy-ion collisions and the subsequent disintegration of dense matter are investigated by means of the hydrodynamics. Head-on collisions of identical nuclei are considered in the nonrelativistic approximation. The compressed density cannot exceed 4 times of the normal one so long as the freedom of only nucleons is considered, and can become higher than 4 times when other freedoms such as the productions of mesons and also nucleon isobars are additionally taken into account. The angular distributions for ejected particles predominate both forwards and backwards at low collision energies, corresponding to the formation of nuclear density less than 2 times of the normal density and become isotropic at the point of 2 times of the normal one. As the collision energy increases further, lateral ejection is intensified gradually. (auth.)

  9. 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.

  10. Two-level convolution formula for nuclear structure function

    Science.gov (United States)

    Ma, Boqiang

    1990-05-01

    A two-level convolution formula for the nuclear structure function is derived in considering the nucleus as a composite system of baryon-mesons which are also composite systems of quark-gluons again. The results show that the European Muon Colaboration effect can not be explained by the nuclear effects as nucleon Fermi motion and nuclear binding contributions.

  11. Two-level convolution formula for nuclear structure function

    International Nuclear Information System (INIS)

    Ma Boqiang

    1990-01-01

    A two-level convolution formula for the nuclear structure function is derived in considering the nucleus as a composite system of baryon-mesons which are also composite systems of quark-gluons again. The results show that the European Muon Colaboration effect can not be explained by the nuclear effects as nucleon Fermi motion and nuclear binding contributions

  12. MACK/MACKLIB system for nuclear response functions

    International Nuclear Information System (INIS)

    Abdou, M.A.; Gohar, Y.

    1978-01-01

    The MACK computer program calculates energy pointwise and multigroup nuclear response functions from basic nuclear data in ENDF/B format. The new version of the program, MACK-IV, incorporates major developments and improvements aimed at maximizing the utilization of available nuclear data and ensuring energy conservation in nuclear heating calculations. A new library, MACKLIB-IV, of nuclear response functions was generated in the CTR energy group structure of 171 neutron groups and 36 gamma groups. The library was prepared using MACK-IV, and ENDF/B-IV, and is suitable for fusion, fusion--fission hybrids, and fission applications. 3 figures, 4 tables

  13. MACK/MACKLIB system for nuclear response functions

    International Nuclear Information System (INIS)

    Abdou, M.A.; Gohar, Y.M.

    1978-01-01

    The MACK computer program calculates energy pointwise and multigroup nuclear response functions from basic nuclear data in ENDF/B format. The new version of the program MACK-IV, incorporates major developments and improvements aimed at maximizing the utilization of available nuclear data and ensuring energy conservation in nuclear heating calculations. A new library, MACKLIB-IV, of nuclear response functions was generated in the CTR energy group structure of 171 neutron groups and 36 gamma groups. The library was prepared using MACK-IV and ENDF/B-IV and is suitable for fusion, fusion-fission hydrids, and fission applications

  14. Computations of nuclear response functions with MACK-IV

    International Nuclear Information System (INIS)

    Abdou, M.A.; Gohar, Y.

    1978-01-01

    The MACK computer program calculates energy pointwise and multigroup nuclear response functions from basic nuclear data in ENDF/B format. The new version of the program, MACK-IV, incorporates major developments and improvements aimed at maximizing the utilization of available nuclear data and ensuring energy conservation in nuclear heating calculations. A new library, MACKLIB-IV, of nuclear response functions was generated in the CTR energy group structure of 171 neutron groups and 36 gamma groups. The library was prepared using MACK-IV and ENDF/B-IV and is suitable for fusion, fusion-fission hybrids, and fission applications

  15. Computations of nuclear response functions with MACK-IV

    Energy Technology Data Exchange (ETDEWEB)

    Abdou, M A; Gohar, Y

    1978-01-01

    The MACK computer program calculates energy pointwise and multigroup nuclear response functions from basic nuclear data in ENDF/B format. The new version of the program, MACK-IV, incorporates major developments and improvements aimed at maximizing the utilization of available nuclear data and ensuring energy conservation in nuclear heating calculations. A new library, MACKLIB-IV, of nuclear response functions was generated in the CTR energy group structure of 171 neutron groups and 36 gamma groups. The library was prepared using MACK-IV and ENDF/B-IV and is suitable for fusion, fusion-fission hybrids, and fission applications.

  16. MACK/MACKLIB system for nuclear response functions

    Energy Technology Data Exchange (ETDEWEB)

    Abdou, M.A.; Gohar, Y.M.

    1978-03-15

    The MACK computer program calculates energy pointwise and multigroup nuclear response functions from basic nuclear data in ENDF/B format. The new version of the program MACK-IV, incorporates major developments and improvements aimed at maximizing the utilization of available nuclear data and ensuring energy conservation in nuclear heating calculations. A new library, MACKLIB-IV, of nuclear response functions was generated in the CTR energy group structure of 171 neutron groups and 36 gamma groups. The library was prepared using MACK-IV and ENDF/B-IV and is suitable for fusion, fusion-fission hydrids, and fission applications.

  17. 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.

  18. Antisites in III-V semiconductors: Density functional theory calculations

    KAUST Repository

    Chroneos, A.

    2014-07-14

    Density functional based simulation, corrected for finite size effects, is used to investigate systematically the formation of antisite defects in III-V semiconductors (III=Al, Ga, and In and V=P, As, and Sb). Different charge states are modelled as a function of the Fermi level and under different growth conditions. The formation energies of group III antisites (III V q) decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites (V I I I q) show a consistent decrease in formation energies with increase in group III and group V covalent radii. In general, III V q defects dominate under III-rich conditions and V I I I q under V-rich conditions. Comparison with equivalent vacancy formation energy simulations shows that while antisite concentrations are always dominant under stoichiometric conditions, modest variation in growth or doping conditions can lead to a significantly higher concentration of vacancies. © 2014 AIP Publishing LLC.

  19. Density functional study of uranyl (VI) amidoxime complexes

    International Nuclear Information System (INIS)

    Chi Fang-Ting; Xiong Jie; Hu Sheng; Xia Xiu-Long; Wang Xiao-Lin; Li Peng; Gao Tao

    2012-01-01

    Uranyl (VI) amidoxime complexes are investigated using relativistic density functional theory. The equilibrium structures, bond orders, and Mulliken populations of the complexes have been systematically investigated under a generalized gradient approximation (GGA). Comparison of (acet) uranyl amidoxime complexes ([UO 2 (AO) n ] 2−n , 1 ≤ n ≤ 4) with available experimental data shows an excellent agreement. In addition, the U−O(1), U−O(3), C(1)−N(2), and C(3)−N(4) bond lengths of [UO 2 (CH 3 AO) 4 ] 2− are longer than experimental data by about 0.088, 0.05, 0.1, and 0.056 Å. The angles of N(3)−O(3)−U, O(2)−N(1)−C(1), N(3)−C(3)−N(4), N(4)−C(3)−C(4), and C(4)−C(3)−N(3) are different from each other, which is due to existing interaction between oxygen in uranyl and hydrogen in amino group. This interaction is found to be intra-molecular hydrogen bond. Studies on the bond orders, Mulliken charges, and Mulliken populations demonstrate that uranyl oxo group functions as hydrogen-bond acceptors and H atoms in ligands act as hydrogen-bond donors forming hydrogen bonds within the complex

  20. 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

  1. Polymer density functional approach to efficient evaluation of path integrals

    DEFF Research Database (Denmark)

    Brukhno, Andrey; Vorontsov-Velyaminov, Pavel N.; Bohr, Henrik

    2005-01-01

    A polymer density functional theory (P-DFT) has been extended to the case of quantum statistics within the framework of Feynman path integrals. We start with the exact P-DFT formalism for an ideal open chain and adapt its efficient numerical solution to the case of a ring. We show that, similarly......, the path integral problem can, in principle, be solved exactly by making use of the two-particle pair correlation function (2p-PCF) for the ends of an open polymer, half of the original. This way the exact data for one-dimensional quantum harmonic oscillator are reproduced in a wide range of temperatures....... The exact solution is not, though, reachable in three dimensions (3D) because of a vast amount of storage required for 2p-PCF. In order to treat closed paths in 3D, we introduce a so-called "open ring" approximation which proves to be rather accurate in the limit of long chains. We also employ a simple self...

  2. 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

  3. Acrolein impairs the cholesterol transport functions of high density lipoproteins.

    Science.gov (United States)

    Chadwick, Alexandra C; Holme, Rebecca L; Chen, Yiliang; Thomas, Michael J; Sorci-Thomas, Mary G; Silverstein, Roy L; Pritchard, Kirkwood A; Sahoo, Daisy

    2015-01-01

    High density lipoproteins (HDL) are considered athero-protective, primarily due to their role in reverse cholesterol transport, where they transport cholesterol from peripheral tissues to the liver for excretion. The current study was designed to determine the impact of HDL modification by acrolein, a highly reactive aldehyde found in high abundance in cigarette smoke, on the cholesterol transport functions of HDL. HDL was chemically-modified with acrolein and immunoblot and mass spectrometry analyses confirmed apolipoprotein crosslinking, as well as acrolein adducts on apolipoproteins A-I and A-II. The ability of acrolein-modified HDL (acro-HDL) to serve as an acceptor of free cholesterol (FC) from COS-7 cells transiently expressing SR-BI was significantly decreased. Further, in contrast to native HDL, acro-HDL promotes higher neutral lipid accumulation in murine macrophages as judged by Oil Red O staining. The ability of acro-HDL to mediate efficient selective uptake of HDL-cholesteryl esters (CE) into SR-BI-expressing cells was reduced compared to native HDL. Together, the findings from our studies suggest that acrolein modification of HDL produces a dysfunctional particle that may ultimately promote atherogenesis by impairing functions that are critical in the reverse cholesterol transport pathway.

  4. Density oscillations of nuclear matter probed via Bremsstrahlung photons

    International Nuclear Information System (INIS)

    Marques, F.M.; Ostendorf, R.W.

    1996-01-01

    From the extended experimental data on hard-photon production at intermediate energies the dominant source of hard-photons has been attributed to the Bremsstrahlung radiation emitted in first-chance proton-neutron (pn) collisions. Aside of the dominant source which produces direct hard-photons, at intermediate energies BUU calculations predict the existence of a second source of pn Bremsstrahlung photons occurring at a later stage of the heavy-ion collision when the system is almost fully thermalized, thermal hard-photons. The existence of this second photon source is searched for by analysing the energy spectra of inclusive and exclusive hard-photons and the photon-photon correlation function for three different systems. (K.A.)

  5. Nuclear Statistical Equilibrium for compact stars: modelling the nuclear energy functional

    International Nuclear Information System (INIS)

    Aymard, Francois

    2015-01-01

    and beyond. At densities above two-three times saturation, other degrees of freedom are expected to appear, which potentially lead to other consistency problems but this issue will not be treated in this thesis. The thesis is divided into three parts. In part I, we present the Nuclear Statistical Equilibrium model based on the grand canonical statistics and non-relativistic Skyrme interactions. Results at β-equilibrium are shown and the importance of the clusters distribution as well as a realistic treatment for the free energy model is discussed. Part II investigates the functional behavior of the baryonic energy in the Wigner-Seitz cell within the Extended-Thomas-Fermi approximation. In particular, both bulk and surface in-medium effects are studied, and their dependence on cluster size and asymmetry as well as gas densities and asymmetry is investigated. A preliminary result of in-medium surface effects is presented within some approximations in the case of β-equilibrated matter. In part III, we develop approximations in order to obtain a reliable analytical expression of the mass formula, directly linked to the functional form and parameters of the Skyrme interaction. In this part, we mainly focus on nuclei in vacuum, and analyse the different binding energy components in terms of bulk and surface properties, as well as isovector and isoscalar properties. (author)

  6. Evaluation of population density and distribution criteria in nuclear power plant siting

    International Nuclear Information System (INIS)

    Young, M.

    1994-06-01

    The NRC has proposed revisions to 10 CFR 100 which include the codification of nuclear reactor site population density limits to 500 people per square mile, at the siting stage, averaged over any radial distance out to 30 miles, and 1,000 people per square mile within the 40-year lifetime of a nuclear plant. This study examined whether there are less restrictive alternative population density and/or distribution criteria which would provide equivalent or better protection to human health in the unlikely event of a nuclear accident. This study did not attempt to directly address the issue of actual population density limits because there are no US risk standards established for the evaluation of population density limits. Calculations were performed using source terms for both a current generation light water reactor (LWR) and an advanced light water reactor (ALWR) design. The results of this study suggest that measures which address the distribution of the population density, including emergency response conditions, could result in lower average individual risks to the public than the proposed guidelines that require controlling average population density. Studies also indicate that an exclusion zone size, determined by emergency response conditions and reactor design (power level and safety features), would better serve to protect public health than a rigid standard applied to all sites

  7. Comment on "Density functional theory is straying from the path toward the exact functional"

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta

    2017-01-01

    Medvedev et al (Reports, 6 January 2017, p. 49) argue that recent density functionals stray from the path toward exactness. This conclusion rests on very compact 1s2 and 1s22s2 systems favored by the Hartree-Fock picture. Comparison to actual energies for the same systems indicates that the "stra...

  8. Level Densities and Radiative Strength Functions in 56FE and 57FE

    Energy Technology Data Exchange (ETDEWEB)

    Tavukcu, Emel [North Carolina State Univ., Raleigh, NC (United States)

    2002-12-10

    Understanding nuclear level densities and radiative strength functions is important for pure and applied nuclear physics. Recently, the Oslo Cyclotron Group has developed an experimental method to extract level densities and radiative strength functions simultaneously from the primary γ rays after a light-ion reaction. A primary γ-ray spectrum represents the γ-decay probability distribution. The Oslo method is based on the Axel-Brink hypothesis, according to which the primary γ-ray spectrum is proportional to the product of the level density at the final energy and the radiative strength function. The level density and the radiative strength function are fit to the experimental primary γ-ray spectra, and then normalized to known data. The method works well for heavy nuclei. The present measurements extend the Oslo method to the lighter mass nuclei 56Fe and 57Fe. The experimental level densities in 56Fe and 57Fe reveal step structure. This step structure is a signature for nucleon pair breaking. The predicted pairing gap parameter is in good agreement with the step corresponding to the first pair breaking. Thermodynamic quantities for 56Fe and 57Fe are derived within the microcanonical and canonical ensembles using the experimental level densities. Energy-temperature relations are considered using caloric curves and probability density functions. The differences between the thermodynamics of small and large systems are emphasized. The experimental heat capacities are compared with the recent theoretical calculations obtained in the Shell Model Monte Carlo method. Radiative strength functions in 56Fe and 57Fe have surprisingly high values at low γ-ray energies. This behavior has not been observed for heavy nuclei, but has been observed in other light- and medium-mass nuclei. The origin of this low γ-ray energy effect remains unknown.

  9. Methods for reconstruction of the density distribution of nuclear power

    International Nuclear Information System (INIS)

    Pessoa, Paulo O.; Silva, Fernando C.; Martinez, Aquilino S.

    2015-01-01

    Highlights: • Two methods for reconstruction of the pin power distribution are presented. • The ARM method uses analytical solution of the 2D diffusion equation. • The PRM method uses polynomial solution without boundary conditions. • The maximum errors in pin power reconstruction occur in the peripheral water region. • The errors are significantly less in the inner area of the core. - Abstract: In analytical reconstruction method (ARM), the two-dimensional (2D) neutron diffusion equation is analytically solved for two energy groups (2G) and homogeneous nodes with dimensions of a fuel assembly (FA). The solution employs a 2D fourth-order expansion for the axial leakage term. The Nodal Expansion Method (NEM) provides the solution average values as the four average partial currents on the surfaces of the node, the average flux in the node and the multiplying factor of the problem. The expansion coefficients for the axial leakage are determined directly from NEM method or can be determined in the reconstruction method. A new polynomial reconstruction method (PRM) is implemented based on the 2D expansion for the axial leakage term. The ARM method use the four average currents on the surfaces of the node and four average fluxes in corners of the node as boundary conditions and the average flux in the node as a consistency condition. To determine the average fluxes in corners of the node an analytical solution is employed. This analytical solution uses the average fluxes on the surfaces of the node as boundary conditions and discontinuities in corners are incorporated. The polynomial and analytical solutions to the PRM and ARM methods, respectively, represent the homogeneous flux distributions. The detailed distributions inside a FA are estimated by product of homogeneous distribution by local heterogeneous form function. Moreover, the form functions of power are used. The results show that the methods have good accuracy when compared with reference values and

  10. 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.

  11. Equation satisfied by electron-electron mutual Coulomb repulsion energy density functional

    OpenAIRE

    Joubert, Daniel P.

    2011-01-01

    The electron-electron mutual Coulomb repulsion energy density functional satisfies an equation that links functionals and functional derivatives at N-electron and (N-1)-electron densities for densities determined from the same adiabatic scaled external potential for the N-electron system.

  12. Effects of pairing correlation on nuclear level density parameter and nucleon separation energy

    International Nuclear Information System (INIS)

    Rajesekaran, T.R.; Selvaraj, S.

    2002-01-01

    A systematic study of effects of pairing correlations on nuclear level density parameter 'a' and neutron separation energy S N is presented for 152 Gd using statistical theory of nuclei with deformation, collective and noncollective rotational degrees of freedom, shell effects, and pairing correlations

  13. A Comparative Density Functional Theory and Density Functional Tight Binding Study of Phases of Nitrogen Including a High Energy Density Material N8

    Directory of Open Access Journals (Sweden)

    Nicholas Capel

    2015-11-01

    Full Text Available We present a comparative dispersion-corrected Density Functional Theory (DFT and Density Functional Tight Binding (DFTB-D study of several phases of nitrogen, including the well-known alpha, beta, and gamma phases as well as recently discovered highly energetic phases: covalently bound cubic gauche (cg nitrogen and molecular (vdW-bound N8 crystals. Among several tested parametrizations of N–N interactions for DFTB, we identify only one that is suitable for modeling of all these phases. This work therefore establishes the applicability of DFTB-D to studies of phases, including highly metastable phases, of nitrogen, which will be of great use for modelling of dynamics of reactions involving these phases, which may not be practical with DFT due to large required space and time scales. We also derive a dispersion-corrected DFT (DFT-D setup (atom-centered basis parameters and Grimme dispersion parameters tuned for accurate description simultaneously of several nitrogen allotropes including covalently and vdW-bound crystals and including high-energy phases.

  14. Nuclear energy and its functions for development

    International Nuclear Information System (INIS)

    Nevskij, V.P.

    1980-01-01

    25 years have passed since the first nuclear power plant in the Soviet Union started operation and thus laid the foundations for the development of a fundamentally new branch of economy - nuclear industry. At present the following nuclear power plants are operated in the Soviet Union: Belojarsk, Kola, Bilibino, Armenia, Leningrad, Kursk, and Tschernobylj, the number of power plant units amounting to 19, the total electric power to 0.09 GW. In total the plants have generated 44.8 billion kWh in 1978; for 1979 a total generation of 54 billion kWh is expected. By the following five-year plans the construction of nuclear power plants is to be still essentially extended: about 20% of the total electric power is planned to be produced by nuclear power plants. In the course of this extension the new nuclear power plants are planned to achieve individual capacities between 4 and 6 GW, the nuclear heating power plants 2 GW. In addition there will be facilities for nuclear production of heat only with a thermal output of up to 1 GW. (orig./UA) [de

  15. Nuclear level densities with pairing and self-consistent ground-state shell effects

    CERN Document Server

    Arnould, M

    1981-01-01

    Nuclear level density calculations are performed using a model of fermions interacting via the pairing force, and a realistic single particle potential. The pairing interaction is treated within the BCS approximation with different pairing strength values. The single particle potentials are derived in the framework of an energy-density formalism which describes self-consistently the ground states of spherical nuclei. These calculations are extended to statistically deformed nuclei, whose estimated level densities include rotational band contributions. The theoretical results are compared with various experimental data. In addition, the level densities for several nuclei far from stability are compared with the predictions of a back-shifted Fermi gas model. Such a comparison emphasizes the possible danger of extrapolating to unknown nuclei classical level density formulae whose parameter values are tailored for known nuclei. (41 refs).

  16. 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.

  17. Structures and Stability of Metal Amidoboranes (MAB): Density Functional Calculations

    International Nuclear Information System (INIS)

    Li Cailin; Wu Chaoling; Chen Yungui; Zhou Jingjing; Zheng Xin; Pang Lijuan; Deng Gang

    2010-01-01

    Molecule geometry structures, frequencies, and energetic stabilities of ammonia borane (AB, NH 3 BH 3 ) and metal amidoboranes (MAB, MNH 2 BH 3 ), formed by substituting H atom in AB with one of main group metal atoms, have been investigated by density-functional theory and optimized at the B3LYP levels with 6-311G++ (3df, 3pd) basic set. Their structural parameters and infrared spectrum characteristic peaks have been predicted, which should be the criterion of a successfully synthesized material. Several parameters such as binding energies, vibrational frequencies, and the energy gaps between the HOMO and the LUMO have been adopted to characterize and evaluate their structure stabilities. It is also found that the binding energies and HOMO-LUMO energy gaps of the MAB obviously change with the substitution of the atoms. MgAB has the lowest binding energy and is easier to decompose than any other substitutional structures under same conditions, while CaAB has the highest chemical activity. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  18. 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.

  19. Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory Method

    Directory of Open Access Journals (Sweden)

    G. R. Ramkumaar

    2013-01-01

    Full Text Available A systematic vibrational spectroscopic assignment and analysis of tenofovir has been carried out by using FTIR and FT-Raman spectral data. The vibrational analysis was aided by electronic structure calculations—hybrid density functional methods (B3LYP/6-311++G(d,p, B3LYP/6-31G(d,p, and B3PW91/6-31G(d,p. Molecular equilibrium geometries, electronic energies, IR intensities, and harmonic vibrational frequencies have been computed. The assignments proposed based on the experimental IR and Raman spectra have been reviewed and complete assignment of the observed spectra have been proposed. UV-visible spectrum of the compound was also recorded and the electronic properties such as HOMO and LUMO energies and were determined by time-dependent DFT (TD-DFT method. The geometrical, thermodynamical parameters, and absorption wavelengths were compared with the experimental data. The B3LYP/6-311++G(d,p-, B3LYP/6-31G(d,p-, and B3PW91/6-31G(d,p-based NMR calculation procedure was also done. It was used to assign the 13C and 1H NMR chemical shift of tenofovir.

  20. Density-functional study of photoinduced water splitting

    International Nuclear Information System (INIS)

    Martínez Mesa, Aliezer; Rodríguez Hernández, Fermín; Seifert, Gotthard; Tranca, Diana

    2015-01-01

    We investigate the dynamics of water splitting on dye-sensitized metal (Ti, Cu) oxide surfaces, induced by direct sunlight excitation. In this study, we will consider the typical photoexcitation-followed-by-injection scheme, treating electron-injection and water splitting dynamics as independent events. The simultaneous modeling of the molecular motion and the quantum nonadiabatic transitions is achieved via the computation of the low-lying electronic states along several alternative reaction paths. Electronic structure calculations are based on a B3LYP-DFT Hamiltonian. The proposed approach combines an atomistic description of the reactants and of the immediate region of the surface, while the vibrational dynamics of the substrate is modeled as an effective bath leading to dissipation effects. The use of density-functional theory to solve the many- body electronic problem allows investigating the atomic motion of the water molecules and of a representative part of the substrate, thereby providing a theoretical and computational model capable to account simultaneously for the molecular character of the dye molecule and for the bulk properties of the surface. Furthermore, the insight emerging from this fundamental modeling can be used to optimize the chemical composition of the system to attain high incident-photon-flux-to-hydrogen-yield ratios. (full text)

  1. Probability Density Function Method for Observing Reconstructed Attractor Structure

    Institute of Scientific and Technical Information of China (English)

    陆宏伟; 陈亚珠; 卫青

    2004-01-01

    Probability density function (PDF) method is proposed for analysing the structure of the reconstructed attractor in computing the correlation dimensions of RR intervals of ten normal old men. PDF contains important information about the spatial distribution of the phase points in the reconstructed attractor. To the best of our knowledge, it is the first time that the PDF method is put forward for the analysis of the reconstructed attractor structure. Numerical simulations demonstrate that the cardiac systems of healthy old men are about 6 - 6.5 dimensional complex dynamical systems. It is found that PDF is not symmetrically distributed when time delay is small, while PDF satisfies Gaussian distribution when time delay is big enough. A cluster effect mechanism is presented to explain this phenomenon. By studying the shape of PDFs, that the roles played by time delay are more important than embedding dimension in the reconstruction is clearly indicated. Results have demonstrated that the PDF method represents a promising numerical approach for the observation of the reconstructed attractor structure and may provide more information and new diagnostic potential of the analyzed cardiac system.

  2. Density and moisture measurements by nuclear method and its application to compaction control in road construction

    International Nuclear Information System (INIS)

    Mohd Azmi Ismail

    1994-01-01

    The application of nuclear technique in civil engineering sector which emphasises on the in-situ density and moisture measurements of soil in road construction is discussed. The nuclear density-moisture gauge utilises both gamma-rays and neutrons for the determination of the density and moisture content, respectively. The knowledge on the density and moisture content will be used to evaluate the degree of compaction of the compacted layers. The technique offers not only a fast and non-destructive measurement but it is also accurate, economical and repeatable. A calibration equation which is stored in the built-in microprocessor is applicable for any type of soil. Corrections for the interferences from needless gamma-rays produced as a result of thermal neutrons interaction with certain nuclei for the density measurement and effects of hydrogen other than absorbed water for the moisture measurement are considered in the equation. This paper describes briefly the theory and the characteristics of the nuclear gauge and its application in road construction work

  3. Heavy density concrete for nuclear radiation shielding and power stations: [Part]2

    International Nuclear Information System (INIS)

    Singha Roy, P.K.

    1987-01-01

    This article is the second part of the paper entitled 'Heavy density concrete for nuclear radiation shielding and power stations'. In this part, some of the important properties of heavy density concrete are discussed. They include density, water retentivity, air content, permeability with special reference to concrete mixes used in India's nuclear power reactors. All these properties are affected to various extents by heating. Indian shield concrete is rarely subjected to temperatures above 60degC during its life, because of thermal shield protection. During placement, the maximum anticipated rise in temperature due to heat of hydration is restricted to around 45degC by chilling, if necessary to reduce shrinkage stresses and cracks. (M.G.B.)

  4. Density slope of the nuclear symmetry energy from the neutron skin thickness of heavy nuclei

    International Nuclear Information System (INIS)

    Chen Liewen; Ko Che Ming; Xu Jun; Li Baoan

    2010-01-01

    Expressing explicitly the parameters of the standard Skyrme interaction in terms of the macroscopic properties of asymmetric nuclear matter, we show in the Skyrme-Hartree-Fock approach that unambiguous correlations exist between observables of finite nuclei and nuclear matter properties. We find that existing data on neutron skin thickness Δr np of Sn isotopes give an important constraint on the symmetry energy E sym (ρ 0 ) and its density slope L at saturation density ρ 0 . Combining these constraints with those from recent analyses of isospin diffusion and the double neutron/proton ratio in heavy-ion collisions at intermediate energies leads to a more stringent limit on L approximately independent of E sym (ρ 0 ). The implication of these new constraints on the Δr np of 208 Pb as well as the core-crust transition density and pressure in neutron stars is discussed.

  5. Assumed Probability Density Functions for Shallow and Deep Convection

    Directory of Open Access Journals (Sweden)

    Steven K Krueger

    2010-10-01

    Full Text Available The assumed joint probability density function (PDF between vertical velocity and conserved temperature and total water scalars has been suggested to be a relatively computationally inexpensive and unified subgrid-scale (SGS parameterization for boundary layer clouds and turbulent moments. This paper analyzes the performance of five families of PDFs using large-eddy simulations of deep convection, shallow convection, and a transition from stratocumulus to trade wind cumulus. Three of the PDF families are based on the double Gaussian form and the remaining two are the single Gaussian and a Double Delta Function (analogous to a mass flux model. The assumed PDF method is tested for grid sizes as small as 0.4 km to as large as 204.8 km. In addition, studies are performed for PDF sensitivity to errors in the input moments and for how well the PDFs diagnose some higher-order moments. In general, the double Gaussian PDFs more accurately represent SGS cloud structure and turbulence moments in the boundary layer compared to the single Gaussian and Double Delta Function PDFs for the range of grid sizes tested. This is especially true for small SGS cloud fractions. While the most complex PDF, Lewellen-Yoh, better represents shallow convective cloud properties (cloud fraction and liquid water mixing ratio compared to the less complex Analytic Double Gaussian 1 PDF, there appears to be no advantage in implementing Lewellen-Yoh for deep convection. However, the Analytic Double Gaussian 1 PDF better represents the liquid water flux, is less sensitive to errors in the input moments, and diagnoses higher order moments more accurately. Between the Lewellen-Yoh and Analytic Double Gaussian 1 PDFs, it appears that neither family is distinctly better at representing cloudy layers. However, due to the reduced computational cost and fairly robust results, it appears that the Analytic Double Gaussian 1 PDF could be an ideal family for SGS cloud and turbulence

  6. The engineering function in Scottish Nuclear

    International Nuclear Information System (INIS)

    Grant, J.

    1991-01-01

    The work of the Engineering and Development Division of Scottish Nuclear is described in this article. This company, formed since the privatization of electricity generation in the United Kingdom, owns and operates the two Hunterston Magnox reactors and the Torness Advanced Gass Cooled Reactors. Principle responsibilities such as maintaining safety standards, formulating policy for radioactive waste disposal and decommissioning and optimally controlling the nuclear generation cycle are outlined. Objectives for the next five years are identified and explained separately. The experience, knowledge and expertise of engineering staff is stressed as being of key importance to the future success of Scottish Nuclear. (UK)

  7. The safety function in Scottish Nuclear

    International Nuclear Information System (INIS)

    McKeown, J.

    1991-01-01

    The Director of Safety for Scottish Nuclear Ltd, the company which has owned and operated Scotland's nuclear power generating capacity since privatization, explains how the management of safety is realized within the company, in line with the company's motto of ''Quality, Safety, Excellence''. A commitment to the highest levels of safety management in all its aspects is emphasized, from Board level down. The various measures taken to ensure these aims are realized are explained in three broad areas, radiological protection, operational nuclear safety and industrial safety. (UK)

  8. Functional integral representation of the nuclear many-body grand partition function

    International Nuclear Information System (INIS)

    Kerman, A.K.; Troudet, T.

    1984-01-01

    A local functional integral formulation of the nuclear many-body problem is proposed which is a generalization of the method previously developed. Its most interesting feature is that it allows an expansion of the many-body evolution operator around any arbitrary mean-field which takes into account the pairing correlations between the nucleons. This is explicitly illustrated for the nuclear many-body grand partition function for which special attention is paid to the static temperature-dependent Hartree-Fock-Bogolyubov (H.F.B.) approximation. Indeed, the temperature-dependent H.F.B. configuration appears to be the optimal choice from a variational point of view among all the possible independent quasi-particle motion approximations. An analytic approximation of the energy level density rho (E,A) is given using explicitly the arbitrariness in the choice of the mean-field and a possible numerical application is proposed. Finally, a new compact formulation of our functional integral that might be useful for future Monte Carlo calculations is proposed

  9. Density functional study of condensation in capped capillaries.

    Science.gov (United States)

    Yatsyshin, P; Savva, N; Kalliadasis, S

    2015-07-15

    We study liquid adsorption in narrow rectangular capped capillaries formed by capping two parallel planar walls (a slit pore) with a third wall orthogonal to the two planar walls. The most important transition in confined fluids is arguably condensation, where the pore becomes filled with the liquid phase which is metastable in the bulk. Depending on the temperature T, the condensation in capped capillaries can be first-order (at T≤Tcw) or continuous (at T>Tcw), where Tcw is the capillary wetting temperature. At T>Tcw, the capping wall can adsorb mesoscopic amounts of metastable under-condensed liquid. The onset of condensation is then manifested by the continuous unbinding of the interface between the liquid adsorbed on the capping wall and the gas filling the rest of the capillary volume. In wide capped capillaries there may be a remnant of wedge filling transition, which is manifested by the adsorption of liquid drops in the corners. Our classical statistical mechanical treatment predicts a possibility of three-phase coexistence between gas, corner drops and liquid slabs adsorbed on the capping wall. In sufficiently wide capillaries we find that thick prewetting films of finite length may be nucleated at the capping wall below the boundary of the prewetting transition. Prewetting then proceeds in a continuous manner manifested by the unbinding interface between the thick and thin films adsorbed on the side walls. Our analysis is based on a detailed numerical investigation of the density functional theory for the fluid equilibria for a number of illustrative case studies.

  10. 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

  11. Time-dependent density-functional tight-binding method with the third-order expansion of electron density.

    Science.gov (United States)

    Nishimoto, Yoshio

    2015-09-07

    We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of the third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demonstrates that TD-DFTB3 reproduced the experimental fluorescence energy quite well.

  12. Energy density functionals from the strong-coupling limit applied to the anions of the He isoelectronic series

    International Nuclear Information System (INIS)

    Mirtschink, André; Gori-Giorgi, Paola; Umrigar, C. J.; Morgan, John D.

    2014-01-01

    Anions and radicals are important for many applications including environmental chemistry, semiconductors, and charge transfer, but are poorly described by the available approximate energy density functionals. Here we test an approximate exchange-correlation functional based on the exact strong-coupling limit of the Hohenberg-Kohn functional on the prototypical case of the He isoelectronic series with varying nuclear charge Z − and to capture in general the physics of loosely bound anions, with a tendency to strongly overbind that can be proven mathematically. We also include corrections based on the uniform electron gas which improve the results

  13. Guidance notes : safe practice for the use of nuclear density meters

    International Nuclear Information System (INIS)

    2000-06-01

    These 'Guidance notes' have been written to provide information for owners and users on the safe care and use of instruments containing radioactive materials used for the measurement of moisture content and/or density of materials. They give practical guidance on compliance with the requirements of radiation protection legislation and the 'Code of safe practice for the use of nuclear density meters, NRL C15'. Some of these instruments have been known as 'soil moisture gauges' and others as 'nuclear density meters' or just 'NDMs'. For simplicity, these 'Guidance notes' will follow industry terminology and use the term 'nuclear density meter'. Some parts of these 'Guidance notes' and of the 'Code, NRL C15' are relevant for users of asphalt gauges containing radioactive sources. These are normally laboratory bench instruments, and are not portable field instruments. Nevertheless, the radioactive sources used are similar to those used for moisture measurement and the safety implications are similar. The units of measurement of radioactivity and radiation dose are discussed in Appendix 1. Appendix 2 contains consent application forms while sample transport forms can be found in Appendix 3. (author). 10 refs

  14. 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.

  15. Structure of single-particle nuclear densities from Hartree-Fock theory and model independent analysis

    International Nuclear Information System (INIS)

    Starodubskij, V.E.; Shaginyan, V.R.

    1979-01-01

    Friar-Negele method is applied to determine the static densities of neutrons and nuclear matter from the fast proton-nuclei elastic scattering data. This model-independent analysis (MIA) has been carried out for 28 Si, sup(32,34)S, sup(40,42,44,48)Ca, 48 Ti, sup(58,60)Ni, 90 Zr, 208 Pb nuclei. The binding energies, rms radii, densities and scattering cross sections of 1 GeV-proton are calculated in the framework of the Hartree-Fock theory (HF) with Skyrme's interaction. The HF and MIA densities and cross sections have been compared to draw a conclusion on the quality of the HF densities. Calculation of the cross sections has included the spin-orbit interaction with parameters taken from the polarization data

  16. Can the nuclear symmetry potential at supra-saturation densities be negative?

    International Nuclear Information System (INIS)

    Yong Gaochan

    2010-01-01

    In the framework of an isospin-dependent Boltzmann-Uehling-Uhlenbeck (IBUU) transport model, for the central 197 Au+ 197 Au reaction at an incident beam energy of 400 MeV/nucleon, the effect of nuclear symmetry potential at supra-saturation densities on the preequilibrium clusters emission is studied. It is found that for the positive symmetry potential at supra-saturation densities the neutron-to-proton ratio of lighter clusters with mass number A≤3[(n/p) A≤3 ] is larger than that of the heavier clusters with mass number A>3[(n/p) A>3 ], whereas for the negative symmetry potential at supra-saturation densities the (n/p) A≤3 is smaller than the (n/p) A>3 . This may be considered as a probe of the negative symmetry potential at supra-saturation densities.

  17. Robust functional statistics applied to Probability Density Function shape screening of sEMG data.

    Science.gov (United States)

    Boudaoud, S; Rix, H; Al Harrach, M; Marin, F

    2014-01-01

    Recent studies pointed out possible shape modifications of the Probability Density Function (PDF) of surface electromyographical (sEMG) data according to several contexts like fatigue and muscle force increase. Following this idea, criteria have been proposed to monitor these shape modifications mainly using High Order Statistics (HOS) parameters like skewness and kurtosis. In experimental conditions, these parameters are confronted with small sample size in the estimation process. This small sample size induces errors in the estimated HOS parameters restraining real-time and precise sEMG PDF shape monitoring. Recently, a functional formalism, the Core Shape Model (CSM), has been used to analyse shape modifications of PDF curves. In this work, taking inspiration from CSM method, robust functional statistics are proposed to emulate both skewness and kurtosis behaviors. These functional statistics combine both kernel density estimation and PDF shape distances to evaluate shape modifications even in presence of small sample size. Then, the proposed statistics are tested, using Monte Carlo simulations, on both normal and Log-normal PDFs that mimic observed sEMG PDF shape behavior during muscle contraction. According to the obtained results, the functional statistics seem to be more robust than HOS parameters to small sample size effect and more accurate in sEMG PDF shape screening applications.

  18. The implementation of nuclear methods for density measurements on Romanian roads

    International Nuclear Information System (INIS)

    Tripadus, V.; Craciun, L.; Peticila, M.; Florea, N.

    2000-01-01

    The implementation of nuclear methods in field measurements presumes steps concerning the fulfillment of the many requirements to be undertaken. First of all the owner of the nuclear equipment must obtain all the documents imposed by the Romanian laws. The second step is connected with the recalibration of the equipment in order to obtain an improved precision of the measurements. In the last few years National Administration of Roads, Research Institute of Roads together with National Institute of Physics and Nuclear Engineering, made many efforts in order to implement nuclear methods destined to determine both the density and the moisture content either on asphalt or on compact soils. The American companies CPN and Troxler produced the equipment. On the basis of the comparison between nuclear and core density measurements the correction factor of the equipment was established. A special attention was paid to the definitions of different physical quantities occurring in Romanian Standards in order to connect them properly with the American ones. (authors)

  19. Analytic cubic and quartic force fields using density-functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Ringholm, Magnus; Gao, Bin; Thorvaldsen, Andreas J.; Ruud, Kenneth [Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromsø—The Arctic University of Norway, 9037 Tromsø (Norway); Jonsson, Dan [Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromsø—The Arctic University of Norway, 9037 Tromsø (Norway); High Performance Computing Group, University of Tromsø—The Arctic University of Norway, 9037 Tromsø (Norway); Bast, Radovan [Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, AlbaNova University Center, S-10691 Stockholm, Sweden and PDC Center for High Performance Computing, Royal Institute of Technology, S-10044 Stockholm (Sweden); Ekström, Ulf; Helgaker, Trygve [Center for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Oslo, P.O. Box 1033, Blindern, 0315 Oslo (Norway)

    2014-01-21

    We present the first analytic implementation of cubic and quartic force constants at the level of Kohn–Sham density-functional theory. The implementation is based on an open-ended formalism for the evaluation of energy derivatives in an atomic-orbital basis. The implementation relies on the availability of open-ended codes for evaluation of one- and two-electron integrals differentiated with respect to nuclear displacements as well as automatic differentiation of the exchange–correlation kernels. We use generalized second-order vibrational perturbation theory to calculate the fundamental frequencies of methane, ethane, benzene, and aniline, comparing B3LYP, BLYP, and Hartree–Fock results. The Hartree–Fock anharmonic corrections agree well with the B3LYP corrections when calculated at the B3LYP geometry and from B3LYP normal coordinates, suggesting that the inclusion of electron correlation is not essential for the reliable calculation of cubic and quartic force constants.

  20. Identifying Tm-C82 isomers with density functional theory calculations

    International Nuclear Information System (INIS)

    Zheng Limin; He Hongqing; Yang Minghui; Zeng Qun; Yang Mingli

    2010-01-01

    Density functional theory calculations have been performed to study the geometrical and electronic properties of endohedral metallofullerene Tm-C 82 isomers. Three energetically favorable isomers (with C s , C 2 and C 2v symmetry, respectively) are identified which are consistent with the nuclear magnetic resonance (NMR) observations. The simulated ultraviolet photoelectron spectra (UPS) based on the three structures agree well with the measurements. Particularly, the parent cage of the experimentally observed Tm-C 82 isomer with C s symmetry is newly assigned, which matches the experiments better than early assignments. In addition, strong interaction between an endohedral Tm atom and the C 82 cage is discussed and is thought to be responsible for the dramatic change in the relative stability of C 82 isomers when Tm is encapsulated.

  1. Production of an economic high-density concrete for shielding megavoltage radiotherapy rooms and nuclear reactors

    International Nuclear Information System (INIS)

    Mortazavi, S. M. J.; Mosleh-Shirazi, M. A.; Maheri, M. R.; Haji-pour, A.; Yousefnia, H.; Zolghadri, S.

    2007-01-01

    In megavoltage radiotherapy rooms, ordinary concrete is usually used due to its low construction costs, although higher density concrete are sometimes used, as well. The use of high-density concrete decreases the required thickness of the concrete barrier; hence, its disadvantage is its high cost. In a nuclear reactor, neutron radiation is the most difficult to shield. A method for production of economic high-density concrete witt, appropriate engineering properties would be very useful. Materials and Methods: Galena (Pb S) mineral was used to produce of a high-density concrete. Galena can be found in many parts of Iran. Two types of concrete mixes were produced. The water-to-concrete (w/c) ratios of the reference and galena concrete mixes were 0.53 and 0.25, respectively. To measure the gamma radiation attenuation of Galena concrete samples, they were exposed to a narrow beam of gamma rays emitted from a cobalt-60 therapy unit. Results: The Galena mineral used in this study had a density of 7400 kg/m 3 . The concrete samples had a density of 4800 kg/m 3 . The measured half value layer thickness of the Galena concrete samples for cobalt 60 gamma rays was much less than that of ordinary concrete (2.6 cm compared to 6.0 cm). Furthermore, the galena concrete samples had significantly higher compressive strength (500 kg/cm 2 compared to 300 kg/cm 2 ). Conclusion: The Galena concrete samples made in our laboratories had showed good shielding/engineering properties in comparison with all samples made by using high-density materials other than depleted uranium. Based on the preliminary results, Galena concrete is maybe a suitable option where high-density concrete is required in megavoltage radiotherapy rooms as well as nuclear reactors

  2. Interactive design of probability density functions for shape grammars

    KAUST Repository

    Dang, Minh; Lienhard, Stefan; Ceylan, Duygu; Neubert, Boris; Wonka, Peter; Pauly, Mark

    2015-01-01

    A shape grammar defines a procedural shape space containing a variety of models of the same class, e.g. buildings, trees, furniture, airplanes, bikes, etc. We present a framework that enables a user to interactively design a probability density

  3. The Hagedorn spectrum, nuclear level densities and first order phase transitions

    International Nuclear Information System (INIS)

    Moretto, Luciano G.; Larsen, A. C.; Guttormsen, M.; Siem, S.

    2015-01-01

    An exponential mass spectrum, like the Hagedorn spectrum, with slope 1/T H was interpreted as fixing an upper limiting temperature T H that the system can achieve. However, thermodynamically, such spectrum indicates a 1 st order phase transition at a fixed temperature T H . A much lower energy example is the log linear level nuclear density below the neutron binding energy that prevails throughout the nuclear chart. We show that, for non-magic nuclei, such linearity implies a 1 st order phase transition from the pairing superfluid to an ideal gas of quasi particles

  4. The Hagedorn spectrum, nuclear level densities and first order phase transitions

    Energy Technology Data Exchange (ETDEWEB)

    Moretto, Luciano G., E-mail: lgmoretto@lbl.gov [Department of Chemistry, University of California, Berkeley, Lawrence Berkeley National Laboratory 1 Cyclotron Road, Berkeley, CA 94720 (United States); Larsen, A. C.; Guttormsen, M.; Siem, S. [Department of Physics, University of Oslo, N-0316 Oslo (Norway)

    2015-10-15

    An exponential mass spectrum, like the Hagedorn spectrum, with slope 1/T{sub H} was interpreted as fixing an upper limiting temperature T{sub H} that the system can achieve. However, thermodynamically, such spectrum indicates a 1{sup st} order phase transition at a fixed temperature T{sub H}. A much lower energy example is the log linear level nuclear density below the neutron binding energy that prevails throughout the nuclear chart. We show that, for non-magic nuclei, such linearity implies a 1{sup st} order phase transition from the pairing superfluid to an ideal gas of quasi particles.

  5. Description of odd-mass nuclei by multi-reference energy density functional methods

    International Nuclear Information System (INIS)

    Bally, B.

    2014-01-01

    In this work, we are interested in the treatment of odd-mass atomic nuclei in energy density functional (EDF) models. More precisely, the goal of this thesis is to develop and to apply to odd-mass nuclei, the theoretical extensions of the EDF method that are: first, the projection technique, and secondly the configuration mixing by the generator coordinate method (GCM). These two extensions are part of the so-called multi-reference energy density functional (MR-EDF) formalism and allow one to take into account, within an EDF context, the 'beyond-mean-field' correlations between the nucleons forming the nucleus. Until now, the MR-EDF formalism has been applied, in its fully-fledged version, only to the calculation of even-even nuclei. In this thesis, we want to demonstrate the applicability of such a model also for the description of odd-mass nuclei. In the first part of this thesis, we describe the theoretical formalism of the EDF models, giving particular attention to the treatment of symmetries within our approach. In the second part of the manuscript, we apply our model to the nucleus 25 Mg and investigate different aspects of the method (e.g. numerical accuracy, convergence of the configuration mixing, comparison to known experimental data). The results obtained in this work are encouraging and demonstrate the potential of our approach for theoretical nuclear structure calculations. (author)

  6. Density functional theory investigation of oxygen interaction with boron-doped graphite

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Juan; Wang, Chen [State Key Lab of New Ceramic and Fine Processing, Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084 (China); Liang, Tongxiang, E-mail: txliang@tsinghua.edu.cn [State Key Lab of New Ceramic and Fine Processing, Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084 (China); Lai, Wensheng [Advanced Material Laboratory, School of Materials Science & Engineering, Tsinghua University, Beijing, 100084 (China)

    2016-12-30

    Highlights: • Density-functional approach is applied to study the interaction of oxygen with boron-doped graphite. • Adsorption and diffusion of oxygen atoms on boron doped graphite surfaces are studied. • Recombination of oxygen is investigated by ER and LH mechanisms. • Low boron concentration facilitates O{sub 2} formation while high boron loading inhibits the recombination. • The presence of B−B bonds due to boron accumulation makes it impossible for oxygen recombination. - Abstract: Boron inserted as impurity by substitution of carbon atoms in graphite is known to change (improve or deteriorate) oxidation resistance of nuclear graphite, but the reason for both catalytic and inhibiting oxidation is still uncertain. As a first step, this work is more specially devoted to the adsorption and diffusion of oxygen atoms on the surface and related to the problem of oxygen retention on the pure and boron-containing graphite surfaces. Adsorption energies and energy barriers associated to the diffusion for molecular oxygen recombination are calculated in the density functional theory framework. The existence of boron modifies the electronic structure of the surface, which results in an increase of the adsorption energy for O. However, low boron loading makes it easier for the recombination into molecular oxygen. For high boron concentration, it induces a better O retention capability in graphite because the presence of B-B bonds decreases recombination of the adsorbed oxygen atoms. A possible explanation for both catalytic and inhibiting effects of boron in graphite is proposed.

  7. Density-matrix-functional calculations for matter in strong magnetic fields: Ground states of heavy atoms

    DEFF Research Database (Denmark)

    Johnsen, Kristinn; Yngvason, Jakob

    1996-01-01

    We report on a numerical study of the density matrix functional introduced by Lieb, Solovej, and Yngvason for the investigation of heavy atoms in high magnetic fields. This functional describes exactly the quantum mechanical ground state of atoms and ions in the limit when the nuclear charge Z...... and the electron number N tend to infinity with N/Z fixed, and the magnetic field B tends to infinity in such a way that B/Z4/3→∞. We have calculated electronic density profiles and ground-state energies for values of the parameters that prevail on neutron star surfaces and compared them with results obtained...... by other methods. For iron at B=1012 G the ground-state energy differs by less than 2% from the Hartree-Fock value. We have also studied the maximal negative ionization of heavy atoms in this model at various field strengths. In contrast to Thomas-Fermi type theories atoms can bind excess negative charge...

  8. Nuclear densities of 1fsub(7/2) nuclei from elastic alpha-particle scattering

    International Nuclear Information System (INIS)

    Friedman, E.; Gils, H.J.; Rebel, H.

    1983-12-01

    The elastic scattering of 104 MeV α particles by sup(40,42,43,44,48)Ca, 50 Ti, 51 V, 52 Cr has been analyzed by phenomenological and semimicroscopic optical potentials in order to get information on isotopic and isotonic differences of the α particle optical potentials and of nuclear matter densities. The phenomenological optical potentials based on a Fourier-Bessel description of the real part reveal different behaviour in size and shape for the isotonic chain as compared to the isotopic chain. Odd-even effects are also indicated to be different for isotones and isotopes. The semi-microscopic analyses use a single-folding model with a density-dependent effective αN-interaction including a realistic local density approximation. The calculated potentials are fully consistent with the phenomenological ones. Isopotic and isotonic differences of the nuclear matter densities obtained from the folding model in general show a similar behavior as the optical potential differences. The results on matter densities are compared to other investigations. (orig.) [de

  9. 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.

  10. Studies on the inhomogeneous core density of a fluidized bed nuclear reactor

    Energy Technology Data Exchange (ETDEWEB)

    Van der Hagen, T.H.J.J.; Van Dam, H.; Hoogenboom, J.E.; Khotylev, V.A. [Delft Univ. of Technology (Netherlands). Interfaculty Reactor Inst.; Harteveld, W.; Mudde, R.F.

    1997-12-31

    Results are reported on the expected time dependent core density profile of a fluidized-bed nuclear fission reactor. Core densities have been measured in a test facility by the gamma-transmission technique. Bubble and particle-cluster sizes, positions, velocities and frequencies could be determined. Neutronic studies have been performed on the influence of core voids on reactivity using Monte-Carlo and neutron-transport codes. Fuel-particle importance has been determined. Point-kinetic parameters have been calculated for linking reactivity perturbations to power fluctuations. (author)

  11. Radiometric determination of density of fresh shielding concrete (in situ) in the nuclear industry

    International Nuclear Information System (INIS)

    Honig, A.

    1985-01-01

    Methods of radiometric determination of density have been in recent years elaborated in detail and successfully. But on the market no instruments are available for measuring fresh concrete when it is possible to repair inhomogeneities, if any, even before hardening, and thus to guarantee safety of biological protection of nuclear reactors. The paper describes an analog and digital radiation density meter and their application in the inspection of radiation protection concrete walls. By repairing defective, insufficiently dense locations still in the course of concrete placement it is possible to attain a laboratory quality of the concrete even under on-site conditions

  12. Lymphatic vessel density and function in experimental bladder cancer

    International Nuclear Information System (INIS)

    Saban, Marcia R; Wu, Xue-Ru; Saban, Ricardo; Towner, Rheal; Smith, Nataliya; Abbott, Andrew; Neeman, Michal; Davis, Carole A; Simpson, Cindy; Maier, Julie; Mémet, Sylvie

    2007-01-01

    The lymphatics form a second circulatory system that drains the extracellular fluid and proteins from the tumor microenvironment, and provides an exclusive environment in which immune cells interact and respond to foreign antigen. Both cancer and inflammation are known to induce lymphangiogenesis. However, little is known about bladder lymphatic vessels and their involvement in cancer formation and progression. A double transgenic mouse model was generated by crossing a bladder cancer-induced transgenic, in which SV40 large T antigen was under the control of uroplakin II promoter, with another transgenic mouse harboring a lacZ reporter gene under the control of an NF-κB-responsive promoter (κB-lacZ) exhibiting constitutive activity of β-galactosidase in lymphatic endothelial cells. In this new mouse model (SV40-lacZ), we examined the lymphatic vessel density (LVD) and function (LVF) during bladder cancer progression. LVD was performed in bladder whole mounts and cross-sections by fluorescent immunohistochemistry (IHC) using LYVE-1 antibody. LVF was assessed by real-time in vivo imaging techniques using a contrast agent (biotin-BSA-Gd-DTPA-Cy5.5; Gd-Cy5.5) suitable for both magnetic resonance imaging (MRI) and near infrared fluorescence (NIRF). In addition, IHC of Cy5.5 was used for time-course analysis of co-localization of Gd-Cy5.5 with LYVE-1-positive lymphatics and CD31-positive blood vessels. SV40-lacZ mice develop bladder cancer and permitted visualization of lymphatics. A significant increase in LVD was found concomitantly with bladder cancer progression. Double labeling of the bladder cross-sections with LYVE-1 and Ki-67 antibodies indicated cancer-induced lymphangiogenesis. MRI detected mouse bladder cancer, as early as 4 months, and permitted to follow tumor sizes during cancer progression. Using Gd-Cy5.5 as a contrast agent for MRI-guided lymphangiography, we determined a possible reduction of lymphatic flow within the tumoral area. In addition, NIRF

  13. 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.

  14. 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

  15. Exact density functional and wave function embedding schemes based on orbital localization

    International Nuclear Information System (INIS)

    Hégely, Bence; Nagy, Péter R.; Kállay, Mihály; Ferenczy, György G.

    2016-01-01

    Exact schemes for the embedding of density functional theory (DFT) and wave function theory (WFT) methods into lower-level DFT or WFT approaches are introduced utilizing orbital localization. First, a simple modification of the projector-based embedding scheme of Manby and co-workers [J. Chem. Phys. 140, 18A507 (2014)] is proposed. We also use localized orbitals to partition the system, but instead of augmenting the Fock operator with a somewhat arbitrary level-shift projector we solve the Huzinaga-equation, which strictly enforces the Pauli exclusion principle. Second, the embedding of WFT methods in local correlation approaches is studied. Since the latter methods split up the system into local domains, very simple embedding theories can be defined if the domains of the active subsystem and the environment are treated at a different level. The considered embedding schemes are benchmarked for reaction energies and compared to quantum mechanics (QM)/molecular mechanics (MM) and vacuum embedding. We conclude that for DFT-in-DFT embedding, the Huzinaga-equation-based scheme is more efficient than the other approaches, but QM/MM or even simple vacuum embedding is still competitive in particular cases. Concerning the embedding of wave function methods, the clear winner is the embedding of WFT into low-level local correlation approaches, and WFT-in-DFT embedding can only be more advantageous if a non-hybrid density functional is employed.

  16. Exact density functional and wave function embedding schemes based on orbital localization

    Science.gov (United States)

    Hégely, Bence; Nagy, Péter R.; Ferenczy, György G.; Kállay, Mihály

    2016-08-01

    Exact schemes for the embedding of density functional theory (DFT) and wave function theory (WFT) methods into lower-level DFT or WFT approaches are introduced utilizing orbital localization. First, a simple modification of the projector-based embedding scheme of Manby and co-workers [J. Chem. Phys. 140, 18A507 (2014)] is proposed. We also use localized orbitals to partition the system, but instead of augmenting the Fock operator with a somewhat arbitrary level-shift projector we solve the Huzinaga-equation, which strictly enforces the Pauli exclusion principle. Second, the embedding of WFT methods in local correlation approaches is studied. Since the latter methods split up the system into local domains, very simple embedding theories can be defined if the domains of the active subsystem and the environment are treated at a different level. The considered embedding schemes are benchmarked for reaction energies and compared to quantum mechanics (QM)/molecular mechanics (MM) and vacuum embedding. We conclude that for DFT-in-DFT embedding, the Huzinaga-equation-based scheme is more efficient than the other approaches, but QM/MM or even simple vacuum embedding is still competitive in particular cases. Concerning the embedding of wave function methods, the clear winner is the embedding of WFT into low-level local correlation approaches, and WFT-in-DFT embedding can only be more advantageous if a non-hybrid density functional is employed.

  17. Exact density functional and wave function embedding schemes based on orbital localization

    Energy Technology Data Exchange (ETDEWEB)

    Hégely, Bence; Nagy, Péter R.; Kállay, Mihály, E-mail: kallay@mail.bme.hu [MTA-BME Lendület Quantum Chemistry Research Group, Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, P.O. Box 91, H-1521 Budapest (Hungary); Ferenczy, György G. [Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tudósok körútja 2, H-1117 Budapest (Hungary); Department of Biophysics and Radiation Biology, Semmelweis University, Tűzoltó u. 37-47, H-1094 Budapest (Hungary)

    2016-08-14

    Exact schemes for the embedding of density functional theory (DFT) and wave function theory (WFT) methods into lower-level DFT or WFT approaches are introduced utilizing orbital localization. First, a simple modification of the projector-based embedding scheme of Manby and co-workers [J. Chem. Phys. 140, 18A507 (2014)] is proposed. We also use localized orbitals to partition the system, but instead of augmenting the Fock operator with a somewhat arbitrary level-shift projector we solve the Huzinaga-equation, which strictly enforces the Pauli exclusion principle. Second, the embedding of WFT methods in local correlation approaches is studied. Since the latter methods split up the system into local domains, very simple embedding theories can be defined if the domains of the active subsystem and the environment are treated at a different level. The considered embedding schemes are benchmarked for reaction energies and compared to quantum mechanics (QM)/molecular mechanics (MM) and vacuum embedding. We conclude that for DFT-in-DFT embedding, the Huzinaga-equation-based scheme is more efficient than the other approaches, but QM/MM or even simple vacuum embedding is still competitive in particular cases. Concerning the embedding of wave function methods, the clear winner is the embedding of WFT into low-level local correlation approaches, and WFT-in-DFT embedding can only be more advantageous if a non-hybrid density functional is employed.

  18. Structural characterization of CO-inhibited Mo-nitrogenase by combined application of nuclear resonance vibrational spectroscopy, extended X-ray absorption fine structure, and density functional theory: new insights into the effects of CO binding and the role of the interstitial atom.

    Science.gov (United States)

    Scott, Aubrey D; Pelmenschikov, Vladimir; Guo, Yisong; Yan, Lifen; Wang, Hongxin; George, Simon J; Dapper, Christie H; Newton, William E; Yoda, Yoshitaka; Tanaka, Yoshihito; Cramer, Stephen P

    2014-11-12

    The properties of CO-inhibited Azotobacter vinelandii (Av) Mo-nitrogenase (N2ase) have been examined by the combined application of nuclear resonance vibrational spectroscopy (NRVS), extended X-ray absorption fine structure (EXAFS), and density functional theory (DFT). Dramatic changes in the NRVS are seen under high-CO conditions, especially in a 188 cm(-1) mode associated with symmetric breathing of the central cage of the FeMo-cofactor. Similar changes are reproduced with the α-H195Q N2ase variant. In the frequency region above 450 cm(-1), additional features are seen that are assigned to Fe-CO bending and stretching modes (confirmed by (13)CO isotope shifts). The EXAFS for wild-type N2ase shows evidence for a significant cluster distortion under high-CO conditions, most dramatically in the splitting of the interaction between Mo and the shell of Fe atoms originally at 5.08 Å in the resting enzyme. A DFT model with both a terminal -CO and a partially reduced -CHO ligand bound to adjacent Fe sites is consistent with both earlier FT-IR experiments, and the present EXAFS and NRVS observations for the wild-type enzyme. Another DFT model with two terminal CO ligands on the adjacent Fe atoms yields Fe-CO bands consistent with the α-H195Q variant NRVS. The calculations also shed light on the vibrational "shake" modes of the interstitial atom inside the central cage, and their interaction with the Fe-CO modes. Implications for the CO and N2 reactivity of N2ase are discussed.

  19. Relativistic mean-field approximation with density-dependent screening meson masses in nuclear matter

    International Nuclear Information System (INIS)

    Sun, Baoxi; Lu, Xiaofu; Shen, Pengnian; Zhao, Enguang

    2003-01-01

    The Debye screening masses of the σ, ω and neutral ρ mesons and the photon are calculated in the relativistic mean-field approximation. As the density of the nucleon increases, all the screening masses of mesons increase. A different result with Brown–Rho scaling is shown, which implies a reduction in the mass of all the mesons in the nuclear matter, except the pion. Replacing the masses of the mesons with their corresponding screening masses in the Walecka-1 model, five saturation properties of the nuclear matter are fixed reasonably, and then a density-dependent relativistic mean-field model is proposed without introducing the nonlinear self-coupling terms of mesons. (author)

  20. Wigner-Kirkwood expansion of the phase-space density for half infinite nuclear matter

    International Nuclear Information System (INIS)

    Durand, M.; Schuck, P.

    1987-01-01

    The phase space distribution of half infinite nuclear matter is expanded in a ℎ-series analogous to the low temperature expansion of the Fermi function. Besides the usual Wigner-Kirkwood expansion, oscillatory terms are derived. In the case of a Woods-Saxon potential, a smallness parameter is defined, which determines the convergence of the series and explains the very rapid convergence of the Wigner-Kirkwood expansion for average (nuclear) binding energies