Spontaneous spin polarization in quantum wires

International Nuclear Information System (INIS)

Vasilchenko, A.A.

2015-01-01

The total energy of a quasi-one-dimensional electron system was calculated using the density functional theory. In the absence of a magnetic field, we have found that ferromagnetic state occurs in the quantum wires. The phase diagram of the transition into the spin-polarized state is constructed. The critical electron density below which electrons are in spin-polarized state is estimated analytically. - Highlights: • Density functional theory used to study a spin-polarized state in quantum wires. • The Kohn–Sham equation for quasi-one-dimensional electrons solved numerically. • The phase diagram of the transition into the spin-polarized state is constructed. • The electron density below which electrons are in a spin-polarized state was found. • The critical density of electrons was estimated analytically.

Spin polarized and density modulated phases in symmetric electron-electron and electron-hole bilayers.

Science.gov (United States)

Kumar, Krishan; Moudgil, R K

2012-10-17

We have studied symmetric electron-electron and electron-hole bilayers to explore the stable homogeneous spin phase and the feasibility of inhomogeneous charge-/spin-density ground states. The former is resolved by comparing the ground-state energies in states of different spin polarizations, while the latter is resolved by searching for a divergence in the wavevector-dependent static charge/spin susceptibility. For this endeavour, we have used the dielectric approach within the self-consistent mean-field theory of Singwi et al. We find that the inter-layer interactions tend to change an abrupt spin-polarization transition of an isolated layer into a nearly gradual one, even though the partially spin-polarized phases are not clearly stable within the accuracy of our calculation. The transition density is seen to decrease with a reduction in layer spacing, implying a suppression of spin polarization by inter-layer interactions. Indeed, the suppression shows up distinctly in the spin susceptibility computed from the spin-polarization dependence of the ground-state energy. However, below a critical layer spacing, the unpolarized liquid becomes unstable against a charge-density-wave (CDW) ground state at a density preceding full spin polarization, with the transition density for the CDW state increasing on further reduction in the layer spacing. Due to attractive e-h correlations, the CDW state is found to be more pronounced in the e-h bilayer. On the other hand, the static spin susceptibility diverges only in the long-wavelength limit, which simply represents a transition to the homogeneous spin-polarized phase.

A density functional study of backbone structures of polydiacetylene: destabilization of butatriene structure

International Nuclear Information System (INIS)

Katagiri, Hideki; Shimoi, Yukihiro; Abe, Shuji

2004-01-01

Backbone structures of polydiacetylene are studied with first-principles electronic structure method using plane-waves within generalized gradient approximation (GGA) of density functional theory. In spin-restricted calculations a coarse k-point sampling gives a potential energy curve with two local minima corresponding to acetylene and butatriene structures. However, the potential barrier between the two structures rapidly decreases with increasing number of k-points, which results in destabilization of the butatriene structure. Spin polarization effects also destabilize the butatriene structure, inducing atom-centered spin-density-wave state. These potential energies were compared with those obtained by Hartree-Fock, density functional within local density approximation (LDA) and GGA, and hybrid density functional methods using a gaussian basis set. The comparison shows that the density functional methods within LDA and GGA favor the destabilization of the butatriene structure in contrast to the Hartree-Fock method

Electrically tunable spin polarization in silicene: A multi-terminal spin density matrix approach

International Nuclear Information System (INIS)

Chen, Son-Hsien

2016-01-01

Recent realized silicene field-effect transistor yields promising electronic applications. Using a multi-terminal spin density matrix approach, this paper presents an analysis of the spin polarizations in a silicene structure of the spin field-effect transistor by considering the intertwined intrinsic and Rashba spin–orbit couplings, gate voltage, Zeeman splitting, as well as disorder. Coexistence of the stagger potential and intrinsic spin–orbit coupling results in spin precession, making any in-plane polarization directions reachable by the gate voltage; specifically, the intrinsic coupling allows one to electrically adjust the in-plane components of the polarizations, while the Rashba coupling to adjust the out-of-plan polarizations. Larger electrically tunable ranges of in-plan polarizations are found in oppositely gated silicene than in the uniformly gated silicene. Polarizations in different phases behave distinguishably in weak disorder regime, while independent of the phases, stronger disorder leads to a saturation value. - Highlights: • Density matrix with spin rotations enables multi-terminal arbitrary spin injections. • Gate-voltage tunable in-plane polarizations require intrinsic SO coupling. • Gate-voltage tunable out-of-plane polarizations require Rashba SO coupling. • Oppositely gated silicene yields a large tunable range of in-plan polarizations. • Polarizations in different phases behave distinguishably only in weak disorder.

Dynamic polarization in paramagnetic solids and microscopic correlation functions

International Nuclear Information System (INIS)

Boucher, Jean-Paul

1972-01-01

The different effects of Dynamic Nuclear Polarization in paramagnetic solids are described by means of a single thermodynamic formalism. In the case of large exchange interactions, the Overhauser effect correlated with nuclear relaxation time measurements can provide a way of studying correlation functions between electronic spins. This method is used to study the low-frequency behaviour of the microscopic spectral density which should diverge as ω → 0, in the case of a linear exchange chain. (author) [fr

Penile density and globally used chemicals in Canadian and Greenland polar bears.

Science.gov (United States)

Sonne, Christian; Dyck, Markus; Rigét, Frank F; Beck Jensen, Jens-Erik; Hyldstrup, Lars; Letcher, Robert J; Gustavson, Kim; Gilbert, M Thomas P; Dietz, Rune

2015-02-01

Industrially produced chemicals have been a major environmental concern across our entire Globe since the onset of rapid industrial development around the early 1900. Many of the substances being used are known to be endocrine disrupting chemicals (EDCs) and are also known to be long-range dispersed and to biomagnify to very high concentrations in the tissues of Arctic apex predators such as polar bears (Ursus maritimus). A major concern relating to EDCs is their effects on vital organ-tissues such as bone and it is possible that EDCs represent a more serious challenge to the species' survival than the more conventionally proposed prey reductions linked to climate change. We therefore analyzed penile bone mineral density (BMD) as a key phenotype for reproductive success in 279 polar bear samples born 1990-2000 representing eight polar bear subpopulations. Since EDC concentrations were not available from the same specimens, we compared BMD with published literature information on EDC concentrations. Latitudinal and longitudinal BMD and EDC gradients were clearly observed, with Western Hudson bears having the highest BMD and lowest EDCs, and North East Greenland polar bears carrying the lowest BMD and highest EDCs. A BMD vs. polychlorinated biphenyls (PCB) regression analysis showed that BMD decreased as a function of the eight subpopulations' PCB concentrations and this relationship was close to being significant (p=0.10, R(2)=0.39). Risk quotient (RQ) estimation demonstrated that PCBs could be in a range that may lead to disruption of normal reproduction and development. It is therefore likely that EDCs directly affect development and bone density in polar bears. Canadian bears had in general the best health and the North East Greenland subpopulation being at the highest risk of having negative health effects. While reductions in BMD is in general unhealthy, reductions in penile BMD could lead to increased risk of species extinction because of mating and subsequent

Interplay between spin polarization and color superconductivity in high density quark matter

DEFF Research Database (Denmark)

Tsue, Yasuhiko; da Providência, João; Providência, Constança

2013-01-01

Here, it is suggested that a four-point interaction of the tensor type may lead to spin polarization in quark matter at high density. It is found that the two-flavor superconducting phase and the spin polarized phase correspond to distinct local minima of a certain generalized thermodynamical pot...

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

Application of empirical hydration distribution functions around polar atoms for assessing hydration structures of proteins

International Nuclear Information System (INIS)

Matsuoka, Daisuke; Nakasako, Masayoshi

2013-01-01

Highlights: ► Empirical distribution functions of water molecules in protein hydration are made. ► The functions measure how hydrogen-bond geometry in hydration deviate from ideal. ► The functions assess experimentally identified hydration structures of protein. - Abstract: To quantitatively characterize hydrogen-bond geometry in local hydration structures of proteins, we constructed a set of empirical hydration distribution functions (EHDFs) around polar protein atoms in the main and side chains of 11 types of hydrophilic amino acids (D. Matsuoka, M. Nakasako, Journal of Physical Chemistry B 113 (2009) 11274). The functions are the ensemble average of possible hydration patterns around the polar atoms, and describe the anisotropic deviations from ideal hydrogen bond geometry. In addition, we defined probability distribution function of hydration water molecules (PDFH) over the hydrophilic surface of a protein as the sum of EHDFs of solvent accessible polar protein atoms. The functions envelop most of hydration sites identified in crystal structures of proteins (D. Matsuoka, M. Nakasako, Journal of Physical Chemistry B 114 (2010) 4652). Here we propose the application of EHDFs and PDFHs for assessing crystallographically identified hydration structures of proteins. First, hydration water molecules are classified with respect to the geometry in hydrogen bonds in referring EHDFs. Difference Fourier electron density map weighted by PDFH of protein is proposed to identify easily density peaks as candidates of hydration water molecules. A computer program implementing those ideas was developed and used for assessing hydration structures of proteins

Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description.

Science.gov (United States)

Guido, Ciro A; Jacquemin, Denis; Adamo, Carlo; Mennucci, Benedetta

2015-12-08

We critically analyze the performances of continuum solvation models when coupled to time-dependent density functional theory (TD-DFT) to predict solvent effects on both absorption and emission energies of chromophores in solution. Different polarization schemes of the polarizable continuum model (PCM), such as linear response (LR) and three different state specific (SS) approaches, are considered and compared. We show the necessity of introducing a SS model in cases where large electron density rearrangements are involved in the excitations, such as charge-transfer transitions in both twisted and quadrupolar compounds, and underline the very delicate interplay between the selected polarization method and the chosen exchange-correlation functional. This interplay originates in the different descriptions of the transition and ground/excited state multipolar moments by the different functionals. As a result, the choice of both the DFT functional and the solvent polarization scheme has to be consistent with the nature of the studied electronic excitation.

Spin exchange in polarized deuterium

International Nuclear Information System (INIS)

Przewoski, B. von; Meyer, H.O.; Balewski, J.; Doskow, J.; Ibald, R.; Pollock, R.E.; Rinckel, T.; Wellinghausen, A.; Whitaker, T.J.; Daehnick, W.W.; Haeberli, W.; Schwartz, B.; Wise, T.; Lorentz, B.; Rathmann, F.; Pancella, P.V.; Saha, Swapan K.; Thoerngren-Engblom, P.

2003-01-01

We have measured the vector and tensor polarization of an atomic deuterium target as a function of the target density. The polarized deuterium was produced in an atomic beam source and injected into a storage cell. For this experiment, the atomic beam source was operated without rf transitions, in order to avoid complications from the unknown efficiency of these transitions. In this mode, the atomic beam is vector and tensor polarized and both polarizations can be measured simultaneously. We used a 1.2-cm-diam and 27-cm-long storage cell, which yielded an average target density between 3 and 9x10 11 at/cm 3 . We find that the tensor polarization decreases with increasing target density while the vector polarization remains constant. The data are in quantitative agreement with the calculated effect of spin exchange between deuterium atoms at low field

Unpolarized and polarized parton densities in term of Fermi-Dirac distributions

International Nuclear Information System (INIS)

Bourrely, C.

1996-01-01

A description of quark parton densities of the proton in terms of Fermi-Dirac distributions parametrized with very few parameters is given. It allows a fair description of the NMC, BCDMS, SLAC and HERA data on F 2 p (x,Q 2 ) in a broad range of x and Q 2 . With some simple assumptions unpolarized and polarized quark parton distributions are related which lead to a fair description of the spin-dependent structure functions xg 1 p (x,Q 2 ) and xg 1 n (x,Q 2 ). Finally, several predictions are presented for lepton pair and gauge boson production in pp collisions at energies accessible in the future at RHIC. (author)

Comparative studies of efficiency droop in polar and non-polar InGaN quantum wells

International Nuclear Information System (INIS)

Davies, M. J.; Dawson, P.; Hammersley, S.; Zhu, T.; Kappers, M. J.; Humphreys, C. J.; Oliver, R. A.

2016-01-01

We report on a comparative study of efficiency droop in polar and non-polar InGaN quantum well structures at T = 10 K. To ensure that the experiments were carried out with identical carrier densities for any particular excitation power density, we used laser pulses of duration ∼100 fs at a repetition rate of 400 kHz. For both types of structures, efficiency droop was observed to occur for carrier densities of above 7 × 10 11  cm −2  pulse −1 per quantum well; also both structures exhibited similar spectral broadening in the droop regime. These results show that efficiency droop is intrinsic in InGaN quantum wells, whether polar or non-polar, and is a function, specifically, of carrier density.

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

Large plasma density enhancements occurring in the northern polar region during the 6 April 2000 superstorm

Science.gov (United States)

Horvath, Ildiko; Lovell, Brian C.

2014-06-01

We focus on the ionospheric response of northern high-latitude region to the 6 April 2000 superstorm and aim to investigate how the storm-enhanced density (SED) plume plasma became distributed in the regions of auroral zone and polar cap plus to study the resultant ionospheric features and their development. Multi-instrument observational results combined with model-generated, two-cell convection maps permitted identifying the high-density plasma's origin and the underlying plasma transportation processes. Results show the plasma density feature of polar cap enhancement (PCE; 600 × 103 i+/cm3) appearing for 7 h during the main phase and characterized by increases reaching up to 6 times of the quiet time values. Meanwhile, strong westward convections ( 17,500 m/s) created low plasma densities in a wider region of the dusk cell. Oppositely, small ( 750 m/s) but rigorous westward drifts drove the SED plume plasma through the auroral zone, wherein plasma densities doubled. As the SED plume plasma traveled along the convection streamlines and entered the polar cap, a continuous enhancement of the tongue of ionization (TOI) developed under steady convection conditions. However, convection changes caused slow convections and flow stagnations and thus segmented the TOI feature by locally depleting the plasma in the affected regions of the auroral zone and polar cap. From the strong correspondence of polar cap potential drop and subauroral polarization stream (SAPS), we conclude that the SAPS E-field strength remained strong, and under its prolonged influence, the SED plume provided a continuous supply of downward flowing high-density plasma for the development and maintenance of PCEs.

Comparative studies of efficiency droop in polar and non-polar InGaN quantum wells

Energy Technology Data Exchange (ETDEWEB)

Davies, M. J.; Dawson, P.; Hammersley, S. [School of Physics and Astronomy, Photon Science Institute, University of Manchester, M13 9PL Manchester (United Kingdom); Zhu, T.; Kappers, M. J.; Humphreys, C. J.; Oliver, R. A. [Department of Material Science and Metallurgy, 27 Charles Babbage Road, University of Cambridge, Cambridge CB3 0FS (United Kingdom)

2016-06-20

We report on a comparative study of efficiency droop in polar and non-polar InGaN quantum well structures at T = 10 K. To ensure that the experiments were carried out with identical carrier densities for any particular excitation power density, we used laser pulses of duration ∼100 fs at a repetition rate of 400 kHz. For both types of structures, efficiency droop was observed to occur for carrier densities of above 7 × 10{sup 11 }cm{sup −2 }pulse{sup −1} per quantum well; also both structures exhibited similar spectral broadening in the droop regime. These results show that efficiency droop is intrinsic in InGaN quantum wells, whether polar or non-polar, and is a function, specifically, of carrier density.

The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various Solvents

Directory of Open Access Journals (Sweden)

Francisco Cervantes-Navarro

2013-01-01

Full Text Available The Minnesota family of density functionals (M05, M05-2X, M06, M06L, M06-2X, and M06-HF were evaluated for the calculation of the UV-Vis spectra of the indigo molecule in solvents of different polarities using time-dependent density functional theory (TD-DFT and the polarized continuum model (PCM. The maximum absorption wavelengths predicted for each functional were compared with the known experimental results.

[Particle Size and Number Density Online Analysis for Particle Suspension with Polarization-Differentiation Elastic Light Scattering Spectroscopy].

Science.gov (United States)

Chen, Wei-kang; Fang, Hui

2016-03-01

The basic principle of polarization-differentiation elastic light scattering spectroscopy based techniques is that under the linear polarized light incidence, the singlely scattered light from the superficial biological tissue and diffusively scattered light from the deep tissue can be separated according to the difference of polarization characteristics. The novel point of the paper is to apply this method to the detection of particle suspension and, to realize the simultaneous measurement of its particle size and number density in its natural status. We design and build a coaxial cage optical system, and measure the backscatter signal at a specified angle from a polystyrene microsphere suspension. By controlling the polarization direction of incident light with a linear polarizer and adjusting the polarization direction of collected light with another linear polarizer, we obtain the parallel polarized elastic light scattering spectrum and cross polarized elastic light scattering spectrum. The difference between the two is the differential polarized elastic light scattering spectrum which include only the single scattering information of the particles. We thus compare this spectrum to the Mie scattering calculation and extract the particle size. We then also analyze the cross polarized elastic light scattering spectrum by applying the particle size already extracted. The analysis is based on the approximate expressions taking account of light diffusing, from which we are able to obtain the number density of the particle suspension. We compare our experimental outcomes with the manufacturer-provided values and further analyze the influence of the particle diameter standard deviation on the number density extraction, by which we finally verify the experimental method. The potential applications of the method include the on-line particle quality monitoring for particle manufacture as well as the fat and protein density detection of milk products.

When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical.

Science.gov (United States)

Voufack, Ariste Bolivard; Claiser, Nicolas; Lecomte, Claude; Pillet, Sébastien; Pontillon, Yves; Gillon, Béatrice; Yan, Zeyin; Gillet, Jean Michel; Marazzi, Marco; Genoni, Alessandro; Souhassou, Mohamed

2017-08-01

Joint refinement of X-ray and polarized neutron diffraction data has been carried out in order to determine charge and spin density distributions simultaneously in the nitronyl nitroxide (NN) free radical Nit(SMe)Ph. For comparison purposes, density functional theory (DFT) and complete active-space self-consistent field (CASSCF) theoretical calculations were also performed. Experimentally derived charge and spin densities show significant differences between the two NO groups of the NN function that are not observed from DFT theoretical calculations. On the contrary, CASSCF calculations exhibit the same fine details as observed in spin-resolved joint refinement and a clear asymmetry between the two NO groups.

Functional Reflective Polarizer for Augmented Reality and Color Vision Deficiency

Science.gov (United States)

2016-03-03

augment reality system is relatively high as compared to a polarizing beam splitter or a conventional reflective polarizer. Such a functional reflective...brightness of the display [7]. A key component for polarization management is polarizing beam splitter (PBS). Even though the PBS has exceptional...polarizer that can be incorporated into a compact augmented reality system. The design principle of the functional reflective polarizer is explained and

Absolute atomic hydrogen density distribution in a hollow cathode discharge by two-photon polarization spectroscopy

International Nuclear Information System (INIS)

Gonzalo, A B; Rosa, M I de la; Perez, C; Mar, S; Gruetzmacher, K

2004-01-01

We report on quantitative measurements of ground-state atomic hydrogen densities in a stationary plasma far off thermodynamic equilibrium, generated in a hollow cathode discharge, by two-photon polarization spectroscopy via the 1S-2S transition. Absolute densities are obtained using a well established calibration method based on the non-resonant two-photon polarization signal of xenon gas at room temperature, which serves as the reference at the wavelength of the hydrogen transition. This study is dedicated to demonstrating the capability of two-photon polarization spectroscopy close to the detection limit. Therefore, it requires single-longitudinal mode UV-laser radiation provided by an advanced UV-laser spectrometer

Communication: Two types of flat-planes conditions in density functional theory.

Science.gov (United States)

Yang, Xiaotian Derrick; Patel, Anand H G; Miranda-Quintana, Ramón Alain; Heidar-Zadeh, Farnaz; González-Espinoza, Cristina E; Ayers, Paul W

2016-07-21

Using results from atomic spectroscopy, we show that there are two types of flat-planes conditions. The first type of flat-planes condition occurs when the energy as a function of the number of electrons of each spin, Nα and Nβ, has a derivative discontinuity on a line segment where the number of electrons, Nα + Nβ, is an integer. The second type of flat-planes condition occurs when the energy has a derivative discontinuity on a line segment where the spin polarization, Nα - Nβ, is an integer, but does not have a discontinuity associated with an integer number of electrons. Type 2 flat planes are rare-we observed just 15 type 2 flat-planes conditions out of the 4884 cases we tested-but their mere existence has implications for the design of exchange-correlation energy density functionals. To facilitate the development of functionals that have the correct behavior with respect to both fractional number of electrons and fractional spin polarization, we present a dataset for the chromium atom and its ions that can be used to test new functionals.

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.

Size-dependent error of the density functional theory ionization potential in vacuum and solution.

Science.gov (United States)

Sosa Vazquez, Xochitl A; Isborn, Christine M

2015-12-28

Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potential for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. In vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.

Effects of polarity, hydrophobicity, and density of ionic liquids on cellulose solubility.

Science.gov (United States)

Abe, Mitsuru; Kuroda, Kosuke; Sato, Daiki; Kunimura, Haruhito; Ohno, Hiroyuki

2015-12-28

We have synthesised novel ionic liquids (ILs) to show both cellulose dissolution ability and LCST-type phase transition after mixing with water. To realise both polar and hydrophobic properties, tetraalkylphosphonium cations and a series of carboxylate anions were employed to assume hydrophobic and highly polar properties, respectively. Effects of their alkyl chain length on the water compatibility and cellulose solubility of the corresponding ILs were systematically examined. We succeeded in synthesising novel ILs which dissolve cellulose and separable with water at moderate temperature. Through the present study, we have clarified that not only polarity but also density of ILs is an important factor in designing the ILs for cellulose dissolution.

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

Density functional theory investigation of two-dimensional dipolar fermions in a harmonic trap

International Nuclear Information System (INIS)

Ustunel, Hande; Abedinpour, Saeed H; Tanatar, B

2014-01-01

We investigate the behavior of polarized dipolar fermions in a two-dimensional harmonic trap in the framework of the density functional theory (DFT) formalism using the local density approximation. We treat only a few particles interacting moderately. Important results were deduced concerning key characteristics of the system such as total energy and particle density. Our results indicate that, at variance with Coulombic systems, the exchange- correlation component was found to provide a large contribution to the total energy for a large range of interaction strengths and particle numbers. In addition, the density profiles of the dipoles are shown to display important features around the origin that is not possible to capture by earlier, simpler treatments of such systems

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.

Penile density and globally used chemicals in Canadian and Greenland polar bears

DEFF Research Database (Denmark)

Sonne, Christian; Dyck, Markus; Rigét, Frank F.

2015-01-01

-range dispersed and to biomagnify to very high concentrations in the tissues of Arctic apex predators such as polar bears (Ursus maritimus). A major concern relating to EDCs is their effects on vital organ-tissues such as bone and it is possible that EDCs represent a more serious challenge to the species......' survival than the more conventionally proposed prey reductions linked to climate change. We therefore analyzed penile bone mineral density (BMD) as a key phenotype for reproductive success in 279 polar bear samples born 1990-2000 representing eight polar bear subpopulations. Since EDC concentrations were...... not available from the same specimens, we compared BMD with published literature information on EDC concentrations. Latitudinal and longitudinal BMD and EDC gradients were clearly observed, with Western Hudson bears having the highest BMD and lowest EDCs, and North East Greenland polar bears carrying the lowest...

Density Fluctuations in a Polar Coronal Hole

Science.gov (United States)

Hahn, Michael; D’Huys, Elke; Savin, Daniel Wolf

2018-06-01

We have measured the root-mean-square (rms) amplitude of intensity fluctuations, ΔI, in plume and interplume regions of a polar coronal hole. These intensity fluctuations correspond to density fluctuations. Using data from the Sun Watcher using the Active Pixel System detector and Image Processing on the Project for Onboard Autonomy (Proba2), our results extend up to a height of about 1.35 R ⊙. One advantage of the rms analysis is that it does not rely on a detailed evaluation of the power spectrum, which is limited by noise levels to low heights in the corona. The rms approach can be performed up to larger heights where the noise level is greater, provided that the noise itself can be quantified. At low heights, both the absolute ΔI, and the amplitude relative to the mean intensity, ΔI/I, decrease with height. However, starting at about 1.2 R ⊙, ΔI/I increases, reaching 20%–40% by 1.35 R ⊙. This corresponds to density fluctuations of Δn e/n e ≈ 10%–20%. The increasing relative amplitude implies that the density fluctuations are generated in the corona itself. One possibility is that the density fluctuations are generated by an instability of Alfvén waves. This generation mechanism is consistent with some theoretical models and with observations of Alfvén wave amplitudes in coronal holes. Although we find that the energy of the observed density fluctuations is small, these fluctuations are likely to play an important indirect role in coronal heating by promoting the reflection of Alfvén waves and driving turbulence.

A New Method for Simulating Power Flow Density Focused by a Silicon Lens Antenna Irradiated with Linearly Polarized THz Wave

Directory of Open Access Journals (Sweden)

Catur Apriono

2015-08-01

Full Text Available A terahertz system uses dielectric lens antennas for focusing and collimating beams of terahertz wave radiation. Linearly polarized terahertz wave radiation has been widely applied in the terahertz system. Therefore, an accurate method for analyzing the power flow density in the dielectric lens antenna irradiated with the linearly polarized terahertz wave radiation is important to design the terahertz systems. In optics, ray-tracing method has been used to calculate the power flow density by a number density of rays. In this study, we propose a method of ray-tracing combined with Fresnel’s transmission, including transmittance and polarization of the terahertz wave radiation to calculate power flow density in a Silicon lens antenna. We compare power flow density calculated by the proposed method with the regular ray-tracing method. When the Silicon lens antenna is irradiated with linearly polarized terahertz wave radiation, the proposed method calculates the power flow density more accurately than the regular ray-tracing.

Theoretical analysis of polarized structure functions

International Nuclear Information System (INIS)

Altarelli, G.; ); Ball, R.D.; Forte, S.; Ridolfi, G.

1998-01-01

We review the analysis of polarized structure function data using perturbative QCD and NLO We use the most recent experimental data to obtain updated results for polarized parton distributions, first moments and the strong coupling. We also discuss several theoretical issues involving in this analysis and in the interpretation of its results. Finally, we compare our results with other similar analyses in the recent literature. (author)

Spin polarized states in strongly asymmetric nuclear matter

International Nuclear Information System (INIS)

Isayev, A.A.; Yang, J.

2004-01-01

The possibility of appearance of spin polarized states in strongly asymmetric nuclear matter is analyzed within the framework of a Fermi liquid theory with the Skyrme effective interaction. The zero temperature dependence of the neutron and proton spin polarization parameters as functions of density is found for SLy4 and SLy5 effective forces. It is shown that at some critical density strongly asymmetric nuclear matter undergoes a phase transition to the state with the oppositely directed spins of neutrons and protons while the state with the same direction of spins does not appear. In comparison with neutron matter, even small admixture of protons strongly decreases the threshold density of spin instability. It is clarified that protons become totally polarized within a very narrow density domain while the density profile of the neutron spin polarization parameter is characterized by the appearance of long tails near the transition density

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

Communication: Two types of flat-planes conditions in density functional theory

Energy Technology Data Exchange (ETDEWEB)

Yang, Xiaotian Derrick; Patel, Anand H. G.; González-Espinoza, Cristina E.; Ayers, Paul W. [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario LBS 4M1 (Canada); Miranda-Quintana, Ramón Alain [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario LBS 4M1 (Canada); Laboratory of Computational and Theoretical Chemistry, Faculty of Chemistry, University of Havana, Havana (Cuba); Heidar-Zadeh, Farnaz [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario LBS 4M1 (Canada); Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S3), 9000 Gent (Belgium); Center for Molecular Modeling, Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium)

2016-07-21

Using results from atomic spectroscopy, we show that there are two types of flat-planes conditions. The first type of flat-planes condition occurs when the energy as a function of the number of electrons of each spin, N{sub α} and N{sub β}, has a derivative discontinuity on a line segment where the number of electrons, N{sub α} + N{sub β}, is an integer. The second type of flat-planes condition occurs when the energy has a derivative discontinuity on a line segment where the spin polarization, N{sub α} – N{sub β}, is an integer, but does not have a discontinuity associated with an integer number of electrons. Type 2 flat planes are rare—we observed just 15 type 2 flat-planes conditions out of the 4884 cases we tested—but their mere existence has implications for the design of exchange-correlation energy density functionals. To facilitate the development of functionals that have the correct behavior with respect to both fractional number of electrons and fractional spin polarization, we present a dataset for the chromium atom and its ions that can be used to test new functionals.

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

Spin polarization versus color–flavor locking in high-density quark matter

DEFF Research Database (Denmark)

Tsue, Yasuhiko; da Providência, João; Providência, Constança

2015-01-01

It is shown that spin polarization with respect to each flavor in three-flavor quark matter occurs instead of color–flavor locking at high baryon density by using the Nambu–Jona-Lasinio model with four-point tensor-type interaction. Also, it is indicated that the order of phase transition between...

Computing the hadronic vacuum polarization function by analytic continuation

Energy Technology Data Exchange (ETDEWEB)

Feng, Xu [KEK National High Energy Physics, Tsukuba (Japan); Hashimoto, Shoji [KEK National High Energy Physics, Tsukuba (Japan); The Graduate Univ. for Advanced Studies, Tsukuba (Japan). School of High Energy Accelerator Science; Hotzel, Grit [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik; Jansen, Karl [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Cyprus Univ., Nicosia (Cyprus). Dept. of Physics; Petschlies, Marcus [The Cyprus Institute, Nicosia (Cyprus); Renner, Dru B. [Thomas Jefferson National Accelerator Facility, Newport News, VA (United States)

2013-07-15

We propose a method to compute the hadronic vacuum polarization function on the lattice at continuous values of photon momenta bridging between the space-like and time-like regions. We provide two independent derivations of this method showing that it leads to the desired hadronic vacuum polarization function in Minkowski space-time. We show with the example of the leading- order QCD correction to the muon anomalous magnetic moment that this approach can provide a valuable alternative method for calculations of physical quantities where the hadronic vacuum polarization function enters.

The enhanced spin-polarized transport behaviors through cobalt benzene-porphyrin-benzene molecular junctions: the effect of functional groups

Science.gov (United States)

Cheng, Jue-Fei; Zhou, Liping; Wen, Zhongqian; Yan, Qiang; Han, Qin; Gao, Lei

2017-05-01

The modification effects of the groups amino (NH2) and nitro (NO2) on the spin polarized transport properties of the cobalt benzene-porphyrin-benzene (Co-BPB) molecule coupled to gold (Au) nanowire electrodes are investigated by the nonequilibrium Green’s function method combined with the density functional theory. The calculation results show that functional groups can lead to the significant spin-filter effect, enhanced low-bias negative differential resistance (NDR) behavior and novel reverse rectifying effect in Co-BPB molecular junction. The locations and types of functional groups have distinct influences on spin-polarized transport performances. The configuration with NH2 group substituting H atom in central porphyrin ring has larger spin-down current compared to that with NO2 substitution. And Co-BPB molecule junction with NH2 group substituting H atom in side benzene ring shows reverse rectifying effect. Detailed analyses confirm that NH2 and NO2 group substitution change the spin-polarized transferred charge, which makes the highest occupied molecular orbitals (HOMO) of spin-down channel of Co-BPB closer to the Fermi level. And the shift of HOMO strengthens the spin-polarized coupling between the molecular orbitals and the electrodes, leading to the enhanced spin-polarized behavior. Our findings might be useful in the design of multi-functional molecular devices in the future.

Spin density measurement of water-bridged Co-dimer using polarized neutrons

DEFF Research Database (Denmark)

Damgaard-Møller, Emil; Overgaard, Jacob; Chilton, Nick

present an experimentally determined spin density using polarized neutron diffraction in a simple water-bridged cobalt dimer [Co2(H2O)(piv)4(Hpiv)2(py)2] which is known to have a small ferromagnetic coupling between the spin centers. Visualizing the SDD could get us one step further in understanding...

Theoretical Analysis of Polarized Structure Functions

CERN Document Server

Altarelli, Guido; Forte, Stefano; Ridolfi, G

1998-01-01

We review the analysis of polarized structure function data using perturbative QCD at next-to-leading order. We use the most recent experimental data to obtain updated results for polarized parton distributions, first moments and the strong coupling. We also discuss several theoretical issues involved in this analysis and in the interpretation of its results. Finally, we compare our results with other similar analyses in the recent literature.

Quantifying the importance of orbital over spin correlations in delta-Pu within density-functional theory

International Nuclear Information System (INIS)

Soderlind, P

2008-01-01

The electronic structure of plutonium is studied within the density-functional theory (DFT) model. Key features of the electronic structure are correctly modeled and bonding, total energy, and electron density of states are all consistent with measure data, although the prediction of magnetism is not consistent with many observations. Here we analyze the contributions to the electronic structure arising from spin polarization, orbital polarization, and spin-orbit interaction. These effects give rise to spin and orbital moments that are of nearly equal magnitude, but anti-parallel, suggesting a magnetic-moment cancellation with a zero total moment. Quantifying the spin versus orbital effects on the bonding, total energy, and electron spectra it becomes clear that the spin polarization is much less important than the orbital correlations. Consequently, a restricted DFT approach with a non-spin polarized electronic structure can produce reasonable equation-of-state and electron spectra for (delta)-Pu when the orbital effects are accounted for. Hence, we present two non-magnetic models. One in which the spin moment is canceled by the orbital moment and another in which the spin moment (and therefore the orbital moment) is restricted to zero

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

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

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

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.

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

On Combining High and Low Q2 Information on the Polarized Parton Densities

International Nuclear Information System (INIS)

Leader, Elliot; Stamenov, Dimiter B.

2000-01-01

We draw attention to some problems in the combined use of high-Q 2 deep inelastic scattering (DIS) data and low-Q 2 hyperon β-decay data in the determination of the polarized parton densities. We explain why factorization schemes like the JET or AB schemes are the simplest in which to study the implications of the DIS parton densities for the physics of the low-Q 2 region. (author)

Dihadron fragmentation functions in the quark-jet model: Transversely polarized quarks

Science.gov (United States)

Matevosyan, Hrayr H.; Kotzinian, Aram; Thomas, Anthony W.

2018-01-01

Within the most recent extension of the quark-jet hadronization framework, we explore the transverse-polarization-dependent dihadron fragmentation functions (DiFFs) H1∢ and H1⊥ of a quark into π+π- pairs. Monte Carlo (MC) simulations are employed to model polarized quark hadronization and calculate the corresponding number densities. These, in turn, are used to extract the Fourier cosine moments of the DiFFs H1∢ and H1⊥. A notable finding is that there are previously unnoticed apparent discrepancies between the definitions of the so-called interference DiFF (IFF) H1∢ , entering the cross sections for two-hadron semi-inclusive electroproduction, and those involved in the production of two pairs of hadrons from back-to-back jets in electron-positron annihilation. This manuscript completes the studies of all four leading-twist DiFFs for unpolarized hadron pairs within the quark-jet framework, following our previous work on the helicity-dependent DiFF G1⊥.

Machine learning (ML)-guided OPC using basis functions of polar Fourier transform

Science.gov (United States)

Choi, Suhyeong; Shim, Seongbo; Shin, Youngsoo

2016-03-01

With shrinking feature size, runtime has become a limitation of model-based OPC (MB-OPC). A few machine learning-guided OPC (ML-OPC) have been studied as candidates for next-generation OPC, but they all employ too many parameters (e.g. local densities), which set their own limitations. We propose to use basis functions of polar Fourier transform (PFT) as parameters of ML-OPC. Since PFT functions are orthogonal each other and well reflect light phenomena, the number of parameters can significantly be reduced without loss of OPC accuracy. Experiments demonstrate that our new ML-OPC achieves 80% reduction in OPC time and 35% reduction in the error of predicted mask bias when compared to conventional ML-OPC.

Development of high-polarization Fe/Ge neutron polarizing supermirror: Possibility of fine-tuning of scattering length density in ion beam sputtering

Science.gov (United States)

Maruyama, R.; Yamazaki, D.; Akutsu, K.; Hanashima, T.; Miyata, N.; Aoki, H.; Takeda, M.; Soyama, K.

2018-04-01

The multilayer structure of Fe/Si and Fe/Ge systems fabricated by ion beam sputtering (IBS) was investigated using X-ray and polarized neutron reflectivity measurements and scanning transmission electron microscopy with energy-dispersive X-ray analysis. The obtained result revealed that the incorporation of sputtering gas particles (Ar) in the Ge layer gives rise to a marked reduction in the neutron scattering length density (SLD) and contributes to the SLD contrast between the Fe and Ge layers almost vanishing for spin-down neutrons. Bundesmann et al. (2015) have shown that the implantation of primary Ar ions backscattered at the target is responsible for the incorporation of Ar particles and that the fraction increases with increasing ion incidence angle and increasing polar emission angle. This leads to a possibility of fine-tuning of the SLD for the IBS, which is required to realize a high polarization efficiency of a neutron polarizing supermirror. Fe/Ge polarizing supermirror with m = 5 fabricated under the same condition showed a spin-up reflectivity of 0.70 at the critical momentum transfer. The polarization was higher than 0.985 for the qz range where the correction for the polarization inefficiencies of the beamline works properly. The result of the polarized neutron reflectivity measurement suggests that the "magnetically-dead" layers formed at both sides of the Fe layer, together with the SLD contrast, play a critical role in determining the polarization performance of a polarizing supermirror.

Fragmentation functions of polarized heavy quarkonium

International Nuclear Information System (INIS)

Ma, Yan-Qing; Qiu, Jian-Wei; Zhang, Hong

2015-01-01

Investigating the production of polarized heavy quarkonia in terms of recently proposed QCD factorization formalism requires the knowledge of a large number of input fragmentation functions (FFs) from a single parton or a heavy quark-antiquark pair to a polarized heavy quarkonium. We study these universal FFs at the input factorization scale μ 0 ≳2m Q , with heavy quark mass m Q , in the framework of nonrelativistic QCD (NRQCD) factorization. We express these FFs in terms of perturbatively calculable coefficients for producing a heavy quark-antiquark pair in all possible NRQCD states, multiplied by corresponding NRQCD long-distance matrix elements for the pair to transmute into a polarized heavy quarkonium. We derive all relevant NRQCD operators for the long-distance matrix elements based on symmetries, and introduce a self-consistent scheme to define them in arbitrary d-dimensions. We compute, up to the first non-trivial order in α s , the perturbative coefficients for producing a heavy quark pair in all possible S-wave and P-wave NRQCD states. We also discuss the role of the polarized FFs in generating QCD predictions for the polarization of J/ψ produced at collider energies.

Statistics of polarization speckle: theory versus experiment

DEFF Research Database (Denmark)

Wang, Wei; Hanson, Steen Grüner; Takeda, Mitsuo

2010-01-01

In this paper, we reviewed our recent work on the statistical properties of polarization speckle, described by stochastic Stokes parameters fluctuating in space. Based on the Gaussian assumption for the random electric field components and polar-interferometer, we investigated theoretically...... and experimentally the statistics of Stokes parameters of polarization speckle, including probability density function of Stokes parameters with the spatial degree of polarization, autocorrelation of Stokes vector and statistics of spatial derivatives for Stokes parameters....

Spin polarization of electrons in quantum wires

OpenAIRE

Vasilchenko, A. A.

2013-01-01

The total energy of a quasi-one-dimensional electron system is calculated using density functional theory. It is shown that spontaneous ferromagnetic state in quantum wire occurs at low one-dimensional electron density. The critical electron density below which electrons are in spin-polarized state is estimated analytically.

Spin-polarized states in neutron matter in a strong magnetic field

International Nuclear Information System (INIS)

Isayev, A. A.; Yang, J.

2009-01-01

Spin-polarized states in neutron matter in strong magnetic fields up to 10 18 G are considered in the model with the Skyrme effective interaction. By analyzing the self-consistent equations at zero temperature, it is shown that a thermodynamically stable branch of solutions for the spin-polarization parameter as a function of density corresponds to the negative spin polarization when the majority of neutron spins are oriented opposite to the direction of the magnetic field. Besides, beginning from some threshold density dependent on magnetic field strength, the self-consistent equations also have two other branches of solutions for the spin-polarization parameter with the positive spin polarization. The free energy corresponding to one of these branches turns out to be very close to that of the thermodynamically preferable branch. As a consequence, in a strong magnetic field, the state with the positive spin polarization can be realized as a metastable state in the high-density region in neutron matter, which, under decreasing density, at some threshold density changes to a thermodynamically stable state with the negative spin polarization.

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 ...

Long-period polar rain variations, solar wind and hemispherically symmetric polar rain

International Nuclear Information System (INIS)

Makita, K.; Meng, C.

1987-01-01

On the basic of electron data obtained by the Defense Meteorological Satellite Program (DMSP) F2 satellite the long-period variations of the polar rain flux are examined for four consecutive solar rotations. It is clearly demonstrated that the asymmetric enhancement of the polar rain flux is strongly controlled by the sector structure of the interplanetary magnetic field (IMF). However, the orbit-to-orbit and day-to-day variations of the polar rain flux are detected even during a very stable sector period, and the polar rain flux does not have any clear relationship to the magnitude of the IMF B/sub x/ or B/sub y/. Thus the polarity of B/sub x/ controls only the accessibility of a polar region. It is also noticed that the intensity of polar rain fluxes does not show any relationship to the density of the solar wind, suggesting that the origin of the polar rain electrons is different from the commonly observed part of the solar wind electron distribution function. In addition to the asymmetric polar rain distribution, increasing polar rain fluxes of similar high intensity are sometimes detected over both polar caps. An examination of more than 1 year's data from the DMSP F2 and F4 satellites shows that simultaneous intense uniform precipitations (>10 7 electrons/cm 2 s sr) over both polar caps are not coincidental; it also shows that the spectra are similar. The occurrence of hemispherically symmetric events is not common. They generally are observed after an IMF sector transition period, during unstable periods in the sector structure, and while the solar wind density is high. copyright American Geophysical Union 1987

Magnetic field vector and electron density diagnostics from linear polarization measurements in 14 solar prominences

Science.gov (United States)

Bommier, V.

1986-01-01

The Hanle effect is the modification of the linear polarization parameters of a spectral line due to the effect of the magnetic field. It has been successfully applied to the magnetic field vector diagnostic in solar prominences. The magnetic field vector is determined by comparing the measured polarization to the polarization computed, taking into account all the polarizing and depolarizing processes in line formation and the depolarizing effect of the magnetic field. The method was applied to simultaneous polarization measurements in the Helium D3 line and in the hydrogen beta line in 14 prominences. Four polarization parameters are measured, which lead to the determination of the three coordinates of the magnetic field vector and the electron density, owing to the sensitivity of the hydrogen beta line to the non-negligible effect of depolarizing collisions with electrons and protons of the medium. A mean value of 1.3 x 10 to the 10th power cu. cm. is derived in 14 prominences.

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.

Intuitive Density Functional Theory-Based Energy Decomposition Analysis for Protein-Ligand Interactions.

Science.gov (United States)

Phipps, M J S; Fox, T; Tautermann, C S; Skylaris, C-K

2017-04-11

First-principles quantum mechanical calculations with methods such as density functional theory (DFT) allow the accurate calculation of interaction energies between molecules. These interaction energies can be dissected into chemically relevant components such as electrostatics, polarization, and charge transfer using energy decomposition analysis (EDA) approaches. Typically EDA has been used to study interactions between small molecules; however, it has great potential to be applied to large biomolecular assemblies such as protein-protein and protein-ligand interactions. We present an application of EDA calculations to the study of ligands that bind to the thrombin protein, using the ONETEP program for linear-scaling DFT calculations. Our approach goes beyond simply providing the components of the interaction energy; we are also able to provide visual representations of the changes in density that happen as a result of polarization and charge transfer, thus pinpointing the functional groups between the ligand and protein that participate in each kind of interaction. We also demonstrate with this approach that we can focus on studying parts (fragments) of ligands. The method is relatively insensitive to the protocol that is used to prepare the structures, and the results obtained are therefore robust. This is an application to a real protein drug target of a whole new capability where accurate DFT calculations can produce both energetic and visual descriptors of interactions. These descriptors can be used to provide insights for tailoring interactions, as needed for example in drug design.

Tuning the polarization-induced free hole density in nanowires graded from GaN to AlN

Science.gov (United States)

Golam Sarwar, A. T. M.; Carnevale, Santino D.; Kent, Thomas F.; Yang, Fan; McComb, David W.; Myers, Roberto C.

2015-01-01

We report a systematic study of p-type polarization-induced doping in graded AlGaN nanowire light emitting diodes grown on silicon wafers by plasma-assisted molecular beam epitaxy. The composition gradient in the p-type base is varied in a set of samples from 0.7%Al/nm to 4.95%Al/nm corresponding to negative bound polarization charge densities of 2.2 × 1018 cm-3 to 1.6 × 1019 cm-3. Capacitance measurements and energy band modeling reveal that for gradients greater than or equal to 1.30%Al/nm, the deep donor concentration is negligible and free hole concentrations roughly equal to the bound polarization charge density are achieved up to 1.6 × 1019 cm-3 at a gradient of 4.95%Al/nm. Accurate grading lengths in the p- and n-side of the pn-junction are extracted from scanning transmission electron microscopy images and are used to support energy band calculation and capacitance modeling. These results demonstrate the robust nature of p-type polarization doping in nanowires and put an upper bound on the magnitude of deep donor compensation.

Spin-polarized versus chiral condensate in quark matter at finite temperature and density

DEFF Research Database (Denmark)

Matsuoka, Hiroaki; Tsue, Yasuhiko; da Providencia, Joao

2016-01-01

It is shown that the spin-polarized condensate appears in quark matter at high baryon density and low temperature due to the tensor-type four-point interaction in the Nambu-Jona-Lasiniotype model as a low-energy effective theory of quantum chromodynamics. It is indicated within this low-energy ef...

Detailed studies of a high-density polarized hydrogen gas target for storage rings

International Nuclear Information System (INIS)

Zapfe, K.; Brueckner, W.; Gaul, H.G.; Grieser, M.; Lin, M.T.; Moroz, Z.; Povh, B.; Rall, M.; Stechert, B.; Steffens, E.; Stenger, J.; Stock, F.; Tonhaeuser, J.; Montag, C.; Rathmann, F.; Fick, D.; Braun, B.; Graw, G.; Haeberli, W.

1996-01-01

A high-density target of polarized atomic hydrogen gas for applications in storage rings was produced by injecting atoms from an atomic beam source into a T-shaped storage cell. The influence of the internal gas target on electron-cooled beams of 27 MeV α-particles and 23 MeV protons in the Heidelberg Test Storage Ring has been studied in detail. Target polarization and target thickness were measured by means of 27 MeV α-particles. For hyperfine states 1+2 a target thickness of n=(0.96±0.04) x 10 14 H/cm 2 was achieved with the cell walls cooled to 100 K. Working with a weak magnetic holding field (∼5 G) the maximum target polarization was P T =0.84±0.02 when state 1 and P T =0.46±0.01 when states 1+2 were injected. The target polarization was found to be constant over a period of 3 months with a net charge of Q∼100 C passing the storage cell. (orig.)

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.

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

Analysis of polarization in hydrogen bonded complexes: An asymptotic projection approach

Science.gov (United States)

Drici, Nedjoua

2018-03-01

The asymptotic projection technique is used to investigate the polarization effect that arises from the interaction between the relaxed, and frozen monomeric charge densities of a set of neutral and charged hydrogen bonded complexes. The AP technique based on the resolution of the original Kohn-Sham equations can give an acceptable qualitative description of the polarization effect in neutral complexes. The significant overlap of the electron densities, in charged and π-conjugated complexes, impose further development of a new functional, describing the coupling between constrained and non-constrained electron densities within the AP technique to provide an accurate representation of the polarization effect.

Polarized DIS Structure Functions from Neural Networks

International Nuclear Information System (INIS)

Del Debbio, L.; Guffanti, A.; Piccione, A.

2007-01-01

We present a parametrization of polarized Deep-Inelastic-Scattering (DIS) structure functions based on Neural Networks. The parametrization provides a bias-free determination of the probability measure in the space of structure functions, which retains information on experimental errors and correlations. As an example we discuss the application of this method to the study of the structure function g 1 p (x,Q 2 )

Spin polarization driven by a charge-density wave in monolayer 1T−TaS2

KAUST Repository

Zhang, Qingyun

2014-08-06

Using first-principles calculations, we investigate the electronic and vibrational properties of monolayer T-phase TaS2. We demonstrate that a charge-density wave is energetically favorable at low temperature, similar to bulk 1T-TaS2. Electron-phonon coupling is found to be essential for the lattice reconstruction. The charge-density wave results in a strong localization of the electronic states near the Fermi level and consequently in spin polarization, transforming the material into a magnetic semiconductor with enhanced electronic correlations. The combination of inherent spin polarization with a semiconducting nature distinguishes the monolayer fundamentally from the bulk compound as well as from other two-dimensional transition metal dichalcogenides. Monolayer T-phase TaS2 therefore has the potential to enable two-dimensional spintronics. © 2014 American Physical Society.

Spin polarization driven by a charge-density wave in monolayer 1T−TaS2

KAUST Repository

Zhang, Qingyun; Gan, Liyong; Cheng, Yingchun; Schwingenschlö gl, Udo

2014-01-01

Using first-principles calculations, we investigate the electronic and vibrational properties of monolayer T-phase TaS2. We demonstrate that a charge-density wave is energetically favorable at low temperature, similar to bulk 1T-TaS2. Electron-phonon coupling is found to be essential for the lattice reconstruction. The charge-density wave results in a strong localization of the electronic states near the Fermi level and consequently in spin polarization, transforming the material into a magnetic semiconductor with enhanced electronic correlations. The combination of inherent spin polarization with a semiconducting nature distinguishes the monolayer fundamentally from the bulk compound as well as from other two-dimensional transition metal dichalcogenides. Monolayer T-phase TaS2 therefore has the potential to enable two-dimensional spintronics. © 2014 American Physical Society.

Polarized atomic beams for targets

International Nuclear Information System (INIS)

Grueebler, W.

1984-01-01

The basic principle of the production of polarized atomic hydrogen and deuterium beams are reviewed. The status of the present available polarization, density and intensity are presented. The improvement of atomic beam density by cooling the hydrogen atoms to low velocity is discussed. The possible use of polarized atomic beams as targets in storage rings is shown. It is proposed that polarized atomic beams can be used to produce polarized gas targets with high polarization and greatly improved density

Functional theory of extended Coulomb systems

International Nuclear Information System (INIS)

Martin, R.M.; Ortiz, G.

1997-01-01

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

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.

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.

Retrieval of Droplet size Density Distribution from Multiple field of view Cross polarized Lidar Signals: Theory and Experimental Validation

Science.gov (United States)

2016-06-02

Retrieval of droplet-size density distribution from multiple-field-of-view cross-polarized lidar signals: theory and experimental validation...Gilles Roy, Luc Bissonnette, Christian Bastille, and Gilles Vallee Multiple-field-of-view (MFOV) secondary-polarization lidar signals are used to...use secondary polarization. A mathematical relation among the PSD, the lidar fields of view, the scattering angles, and the angular depolarization

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.

Exact-exchange spin-density functional theory of Wigner localization and phase transitions in quantum rings.

Science.gov (United States)

Arnold, Thorsten; Siegmund, Marc; Pankratov, Oleg

2011-08-24

We apply exact-exchange spin-density functional theory in the Krieger-Li-Iafrate approximation to interacting electrons in quantum rings of different widths. The rings are threaded by a magnetic flux that induces a persistent current. A weak space and spin symmetry breaking potential is introduced to allow for localized solutions. As the electron-electron interaction strength described by the dimensionless parameter r(S) is increased, we observe-at a fixed spin magnetic moment-the subsequent transition of both spin sub-systems from the Fermi liquid to the Wigner crystal state. A dramatic signature of Wigner crystallization is that the persistent current drops sharply with increasing r(S). We observe simultaneously the emergence of pronounced oscillations in the spin-resolved densities and in the electron localization functions indicating a spatial electron localization showing ferrimagnetic order after both spin sub-systems have undergone the Wigner crystallization. The critical r(S)(c) at the transition point is substantially smaller than in a fully spin-polarized system and decreases further with decreasing ring width. Relaxing the constraint of a fixed spin magnetic moment, we find that on increasing r(S) the stable phase changes from an unpolarized Fermi liquid to an antiferromagnetic Wigner crystal and finally to a fully polarized Fermi liquid. © 2011 IOP Publishing Ltd

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.

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.

Structures, vibrational absorption and vibrational circular dichroism spectra of L-alanine in aqueous solution: a density functional theory and RHF study

DEFF Research Database (Denmark)

Frimand, Kenneth; Bohr, Henrik; Jalkanen, Karl J.

2000-01-01

at the density functional theory level using the B3LYP functional with the 6-31G* basis set. The Hessians and atomic polar tensors and atomic axial tensors were all calculated at the B3LYP/6-31G* level of theory. An important result is the method of treating solvent effects by both adding explicit water...

Excited State Charge Transfer reaction with dual emission from 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile: Spectral measurement and theoretical density functional theory calculation

Science.gov (United States)

Jana, Sankar; Dalapati, Sasanka; Ghosh, Shalini; Kar, Samiran; Guchhait, Nikhil

2011-07-01

The excited state intramolecular charge transfer process in donor-chromophore-acceptor system 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile (DMAPPDN) has been investigated by steady state absorption and emission spectroscopy in combination with Density Functional Theory (DFT) calculations. This flexible donor acceptor molecule DMAPPDN shows dual fluorescence corresponding to emission from locally excited and charge transfer state in polar solvent. Large solvatochromic emission shift, effect of variation of pH and HOMO-LUMO molecular orbital pictures support excited state intramolecular charge transfer process. The experimental findings have been correlated with the calculated structure and potential energy surfaces based on the Twisted Intramolecular Charge Transfer (TICT) model obtained at DFT level using B3LYP functional and 6-31+G( d, p) basis set. The theoretical potential energy surfaces for the excited states have been generated in vacuo and acetonitrile solvent using Time Dependent Density Functional Theory (TDDFT) and Time Dependent Density Functional Theory Polarized Continuum Model (TDDFT-PCM) method, respectively. All the theoretical results show well agreement with the experimental observations.

LABORATORY FREQUENCY REDISTRIBUTION FUNCTION FOR THE POLARIZED Λ-TYPE THREE-TERM ATOM

Energy Technology Data Exchange (ETDEWEB)

Casini, R. [High Altitude Observatory, National Center for Atmospheric Research, P.O. Box 3000, Boulder, CO 80307-3000 (United States); Manso Sainz, R. [Max Planck Institute for Solar System Research, Justus-von-Liebig-Weg 3, D-37077 Göttingen (Germany)

2016-12-20

We present the frequency redistribution function for a polarized three-term atom of the Λ-type in the collisionless regime, and we specialize it to the case where both the initial and final terms of the three-state transition are metastable (i.e., with infinitely sharp levels). This redistribution function represents a generalization of the well-known R {sub II} function to the case where the lower terms of the transition can be polarized and carry atomic coherence, and it can be applied to the investigation of polarized line formation in tenuous plasmas, where collisional rates may be low enough that anisotropy-induced atomic polarization survives even in the case of metastable levels.

Measurement of the Polarized Structure Function $g_1^p$ at HERA

CERN Document Server

Ball, R.D.; Forte, S.; Hughes, V.W.; Lichtenstadt, J.; Ridolfi, G.; Ball, Richard D.; Deshpande, Abhay; Forte, Stefano; Hughes, Vernon W.; Lichtenstadt, Jechiel; Ridolfi, Giovanni

1996-01-01

We present estimates of possible data on spin-dependent asymmetries in inclusive scattering of high energy polarized electrons by high energy polarized protons at HERA, including statistical errors, and discuss systematic uncertainties. We show that these data would shed light on the small x behaviour of the polarized structure function g_1, and would reduce substantially the uncertainty on the determination of the polarized gluon distribution.

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.

Accurate and systematically improvable density functional theory embedding for correlated wavefunctions

International Nuclear Information System (INIS)

Goodpaster, Jason D.; Barnes, Taylor A.; Miller, Thomas F.; Manby, Frederick R.

2014-01-01

We analyze the sources of error in quantum embedding calculations in which an active subsystem is treated using wavefunction methods, and the remainder using density functional theory. We show that the embedding potential felt by the electrons in the active subsystem makes only a small contribution to the error of the method, whereas the error in the nonadditive exchange-correlation energy dominates. We test an MP2 correction for this term and demonstrate that the corrected embedding scheme accurately reproduces wavefunction calculations for a series of chemical reactions. Our projector-based embedding method uses localized occupied orbitals to partition the system; as with other local correlation methods, abrupt changes in the character of the localized orbitals along a reaction coordinate can lead to discontinuities in the embedded energy, but we show that these discontinuities are small and can be systematically reduced by increasing the size of the active region. Convergence of reaction energies with respect to the size of the active subsystem is shown to be rapid for all cases where the density functional treatment is able to capture the polarization of the environment, even in conjugated systems, and even when the partition cuts across a double bond

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

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

Potential Sources of Polarized Light from a Plant Canopy

Science.gov (United States)

Vanderbilt, Vern; Daughtry, Craig; Dahlgren, Robert

2016-01-01

Field measurements have demonstrated that sunlight polarized during a first surface reflection by shiny leaves dominates the optical polarization of the light reflected by shiny-leafed plant canopies having approximately spherical leaf angle probability density functions ("Leaf Angle Distributions" - LAD). Yet for other canopies - specifically those without shiny leaves and/or spherical LADs - potential sources of optically polarized light may not always be obvious. Here we identify possible sources of polarized light within those other canopies and speculate on the ecologically important information polarization measurements of those sources might contain.

Conservation of Planar Polarity Pathway Function Across the Animal Kingdom.

Science.gov (United States)

Hale, Rosalind; Strutt, David

2015-01-01

Planar polarity is a well-studied phenomenon resulting in the directional coordination of cells in the plane of a tissue. In invertebrates and vertebrates, planar polarity is established and maintained by the largely independent core and Fat/Dachsous/Four-jointed (Ft-Ds-Fj) pathways. Loss of function of these pathways can result in a wide range of developmental or cellular defects, including failure of gastrulation and problems with placement and function of cilia. This review discusses the conservation of these pathways across the animal kingdom. The lack of vital core pathway components in basal metazoans suggests that the core planar polarity pathway evolved shortly after, but not necessarily alongside, the emergence of multicellularity.

Density-functional study on the equilibria in the ThDP activation.

Science.gov (United States)

Delgado, Eduardo J; Alderete, Joel B; Jaña, Gonzalo A

2011-11-01

The equilibria among the various ionization and tautomeric states involved in the activation of ThDP is addressed using high level density functional theory calculations, X3LYP/6-311++G(d,p)//X3LYP(PB)/6-31++G(d,p). This study provides the first theoretically derived thermodynamic data for the internal equilibria in the activation of ThDP. The role of the medium polarity on the geometry and thermodynamics of the diverse equilibria of ThDP is addressed. The media chosen are cyclohexane and water, as paradigms of apolar and polar media. The results suggest that all ionization and tautomeric states are accessible during the catalytic cycle, even in the absence of substrate, being APH(+) the form required to interconvert the AP and IP tautomers; and the generation of the ylide proceeds via the formation of the IP form. Additionally, the calculated ΔG° values allow to calculate all the equilibrium constants, including the pK(C2) for the thiazolium C2 atom whose ionization is believed to initiate the catalytic cycle.

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.

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 ...

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.

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.

A polarization stabilizer up to 12.6 krad/s with an additional function of stable state of polarization transformation

International Nuclear Information System (INIS)

Xiao-Guang, Zhang; Guang-Qing, Fang; Xin-Yuan, Zhao; Wen-Bo, Zhang; Li-Xia, Xi; Qian-Jin, Xiong; Xi-Xiang, Li; Guang-Yong, Zhang

2010-01-01

This paper reports on an experiment about a novel method of polarization stabilization. The polarization stabilizer proposed here has an additional function of polarization transformation from any state of polarization into any others. The particle swarm optimization is introduced as a control algorithm in the process of either searching or endless tracking. The tracking speed of the stabilizer is obtained up to 12.6 krad/s by using hardware we have in the laboratory, which means that we can achieve a higher speed practical polarization stabilizer if we have faster hardware. (classical areas of phenomenology)

Evolution of Mars’ Northern Polar Seasonal CO2 deposits: variations in surface brightness and bulk density

Science.gov (United States)

Mount, Christopher P.; Titus, Timothy N.

2015-01-01

Small scale variations of seasonal ice are explored at different geomorphic units on the Northern Polar Seasonal Cap (NPSC). We use seasonal rock shadow measurements, combined with visible and thermal observations, to calculate density over time. The coupling of volume density and albedo allows us to determine the microphysical state of the seasonal CO2 ice. We find two distinct endmembers across the NPSC: 1) Snow deposits may anneal to form an overlying slab layer that fractures. These low density deposits maintain relatively constant densities over springtime. 2) Porous slab deposits likely anneal rapidly in early spring and fracture in late spring. These high density deposits dramatically increase in density over time. The endmembers appear to be correlated with latitude.

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.

The gravitational polarization in general relativity: solution to Szekeres' model of quadrupole polarization

International Nuclear Information System (INIS)

Montani, Giovanni; Ruffini, Remo; Zalaletdinov, Roustam

2003-01-01

A model for the static weak-field macroscopic medium is analysed and the equation for the macroscopic gravitational potential is derived. This is a biharmonic equation which is a non-trivial generalization of the Poisson equation of Newtonian gravity. In the case of strong gravitational quadrupole polarization, it essentially holds inside a macroscopic matter source. Outside the source the gravitational potential fades away exponentially. The equation is equivalent to a system of the Poisson equation and the non-homogeneous modified Helmholtz equations. The general solution to this system is obtained by using the Green function method and it is not limited to Newtonian gravity. In the case of insignificant gravitational quadrupole polarization, the equation for macroscopic gravitational potential becomes the Poisson equation with the matter density renormalized by a factor including the value of the quadrupole gravitational polarization of the source. The general solution to this equation obtained by using the Green function method is limited to Newtonian gravity

Current-induced spin polarization in InGaAs and GaAs epilayers with varying doping densities

Science.gov (United States)

Luengo-Kovac, M.; Huang, S.; Del Gaudio, D.; Occena, J.; Goldman, R. S.; Raimondi, R.; Sih, V.

2017-11-01

The current-induced spin polarization and momentum-dependent spin-orbit field were measured in InxGa1 -xAs epilayers with varying indium concentrations and silicon doping densities. Samples with higher indium concentrations and carrier concentrations and lower mobilities were found to have larger electrical spin generation efficiencies. Furthermore, current-induced spin polarization was detected in GaAs epilayers despite the absence of measurable spin-orbit fields, indicating that the extrinsic contributions to the spin-polarization mechanism must be considered. Theoretical calculations based on a model that includes extrinsic contributions to the spin dephasing and the spin Hall effect, in addition to the intrinsic Rashba and Dresselhaus spin-orbit coupling, are found to reproduce the experimental finding that the crystal direction with the smaller net spin-orbit field has larger electrical spin generation efficiency and are used to predict how sample parameters affect the magnitude of the current-induced spin polarization.

Size and density of East Greenland polar bear (Ursus maritimus) skulls

DEFF Research Database (Denmark)

Sonne, Christian; Bechshoft, Thea Ø.; Rigét, Frank F.

2013-01-01

density (BMD) in 87 East Greenland male polar bears (Ursus maritimus) sampled in the time period of 1892-2010. The purpose of the study was to investigate if these measures are potential candidates as indicators for stress associated with climate change and long-range transported toxic industrial...... of the limited sample size in period 2 and lower mean age in period 4. Therefore, precautions should be taken towards a final conclusion on BMD and CBL as bioindicators for climate oscillations and exposure to toxic environmental chemicals. It is recommended that the sampling and archiving of East Greenland...... chemicals. The analyses showed that both BMD and CBL in polar bears sampled in period 4 (1999-2010, n = 57) were significantly lower when compared with period 2 (1920-1936, n = 19) (both p

Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory

Energy Technology Data Exchange (ETDEWEB)

Sissay, Adonay [Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Abanador, Paul; Mauger, François; Gaarde, Mette; Schafer, Kenneth J. [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Lopata, Kenneth, E-mail: klopata@lsu.edu [Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States)

2016-09-07

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.

Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory

International Nuclear Information System (INIS)

Sissay, Adonay; Abanador, Paul; Mauger, François; Gaarde, Mette; Schafer, Kenneth J.; Lopata, Kenneth

2016-01-01

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.

Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La(3+).

Science.gov (United States)

Terrier, Cyril; Vitorge, Pierre; Gaigeot, Marie-Pierre; Spezia, Riccardo; Vuilleumier, Rodolphe

2010-07-28

Structural and electronic properties of La(3+) immersed in bulk water have been assessed by means of density functional theory (DFT)-based Car-Parrinello molecular dynamics (CPMD) simulations. Correct structural properties, i.e., La(III)-water distances and La(III) coordination number, can be obtained within the framework of Car-Parrinello simulations providing that both the La pseudopotential and conditions of the dynamics (fictitious mass and time step) are carefully set up. DFT-MD explicitly treats electronic densities and is shown here to provide a theoretical justification to the necessity of including polarization when studying highly charged cations such as lanthanoids(III) with classical MD. La(3+) was found to strongly polarize the water molecules located in the first shell, giving rise to dipole moments about 0.5 D larger than those of bulk water molecules. Finally, analyzing Kohn-Sham orbitals, we found La(3+) empty 4f orbitals extremely compact and to a great extent uncoupled from the water conduction band, while the 5d empty orbitals exhibit mixing with unoccupied states of water.

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.

Defective aluminium nitride nanotubes: a new way for spintronics? A density functional study

International Nuclear Information System (INIS)

Simeoni, M; Santucci, S; Picozzi, S; Delley, B

2006-01-01

The structural and electronic properties (in terms of Mulliken charges, density of states and band structures) of pristine and defective (10,0) AlN nanotubes have been calculated within density functional theory. The results show that, in several defective tubes, a spontaneous spin-polarization arises, due to the presence of spin-split flat bands close to the Fermi level, with a strong localization of the corresponding electronic states and of the magnetic moments. The highest positive spin-magnetization (3 μ B per cell) is found for the vacancy in the Al site, while the other magnetic tubes (the vacancy in N, C and O substitutional for N and Al, respectively) show a magnetization of only 1 μ B per cell. The spontaneous magnetization of some defective tubes might open the way to their use for spintronic applications

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

Spin-polarized ballistic conduction through correlated Au-NiMnSb-Au heterostructures

KAUST Repository

Morari, C.

2017-11-20

We examine the ballistic conduction through Au-NiMnSb-Au heterostructures consisting of up to four units of the half-metallic NiMnSb in the scattering region, using density functional theory (DFT) methods. For a single NiMnSb unit the transmission function displays a spin polarization of around 50% in a window of 1eV centered around the Fermi level. By increasing the number of layers, an almost complete spin polarization of the transmission is obtained in this energy range. Supplementing the DFT calculations with local electronic interactions, of Hubbard-type on the Mn sites, leads to a hybridization between the interface and many-body states. The significant reduction of the spin polarization seen in the density of states is not apparent in the spin polarization of the conduction electron transmission, which suggests that the hybridized interface and many-body induced states are localized.

Functional fixedness and functional reduction as common sense reasonings in chemical equilibrium and in geometry and polarity of molecules

Science.gov (United States)

Furió, C.; Calatayud, M. L.; Bárcenas, S. L.; Padilla, O. M.

2000-09-01

Many of the learning difficulties in the specific domain of chemistry are found not only in the ideas already possessed by students but in the strategic and procedural knowledge that is characteristic of everyday thinking. These defects in procedural knowledge have been described as functional fixedness and functional reduction. This article assesses the procedural difficulties of students (grade 12 and first and third year of university) based on common sense reasoning in two areas of chemistry: chemical equilibrium and geometry and polarity of molecules. In the first area, the theme of external factors affecting equilibria (temperature and concentration change) was selected because the explanations given by the students could be analyzed easily. The existence of a functional fixedness where Le Chatelier's principle was almost exclusively applied by rote could be observed, with this being the cause of the incorrect responses given to the proposed items. Functional fixedness of the Lewis structure also led to an incorrect prediction of molecular geometry. When molecular geometry was correctly determined by the students, it seemed that other methodological or procedural difficulties appeared when the task was to determine molecular polarity. The students showed a tendency, in many cases, to reduce the factors affecting molecular polarity in two possible ways: (a) assuming that polarity depends only on shape (geometric functional reduction) or (b) assuming that molecular polarity depends only on the polarity of bonds (bonding functional reduction).

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

Polarization of the coherent radio emission from pulsars

International Nuclear Information System (INIS)

Ardavan, H.

1982-01-01

The polarization characteristics of the radiation from a quasi-steady pulsar magnetosphere are calculated using the amplitude-modulated-noise interpretation of the data on pulse structures. The total emission consists of three incoherently mixed radiation streams. Two of the independent polarization states are elliptically polarized (modes I and II) and one is linearly polarized (mode III). In the regime where the length scale of the radial distribution of the electric current density is appreciably longer than the wavelength of the radiation, the position angles of modes I and II are orthogonal and those of modes I and III coincident. However, the senses of circular polarization of modes I and II are in general uncorrelated. The degrees of circular polarization of the 'orthogonal' modes are decreasing functions of frequency and both approach zero in the limit where the frequency of the radiation is much higher than the rotation frequency of the pulsar. Longitudinal changes in the position angle and in the sense of circular polarization of each of the elliptically polarized modes are shown to arise, together with mode transitions, in part from the stochastic fluctuations and in part from the systematic variations of the electric current density with the azimuthal angle, in a narrow emitting region adjacent to the light cylinder. (author)

Spin-density correlations in the dynamic spin-fluctuation theory: Comparison with polarized neutron scattering experiments

Energy Technology Data Exchange (ETDEWEB)

Melnikov, N.B., E-mail: melnikov@cs.msu.su [Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Reser, B.I., E-mail: reser@imp.uran.ru [Miheev Institute of Metal Physics, Ural Branch of Russian Academy of Sciences, Ekaterinburg 620990 (Russian Federation); Paradezhenko, G.V., E-mail: gparadezhenko@cs.msu.su [Lomonosov Moscow State University, Moscow 119991 (Russian Federation)

2016-08-01

To study the spin-density correlations in the ferromagnetic metals above the Curie temperature, we relate the spin correlator and neutron scattering cross-section. In the dynamic spin-fluctuation theory, we obtain explicit expressions for the effective and local magnetic moments and spatial spin-density correlator. Our theoretical results are demonstrated by the example of bcc Fe. The effective and local moments are found in good agreement with results of polarized neutron scattering experiment over a wide temperature range. The calculated short-range order is small (up to 4 Å) and slowly decreases with temperature.

POLAMI: Polarimetric Monitoring of Active Galactic Nuclei at Millimetre Wavelengths - III. Characterization of total flux density and polarization variability of relativistic jets

Science.gov (United States)

Agudo, Iván; Thum, Clemens; Ramakrishnan, Venkatessh; Molina, Sol N.; Casadio, Carolina; Gómez, José L.

2018-01-01

We report on the first results of the POLAMI (Polarimetric Monitoring of AGNs with Millimetre Wavelengths) programme, a simultaneous 3.5 and 1.3 mm full-Stokes-polarization monitoring of a sample of 36 of the brightest active galactic nuclei in the northern sky with the IRAM 30 m telescope. Through a systematic statistical study of data taken from 2006 October (from 2009 December for the case of the 1.3 mm observations) to 2014 August, we characterize the variability of the total flux density and linear polarization. We find that all sources in the sample are highly variable in total flux density at both 3.5 and 1.3 mm, as well as in spectral index, which (except in particularly prominent flares) is found to be optically thin between these two wavelengths. The total flux-density variability at 1.3 mm is found, in general, to be faster, and to have larger fractional amplitude and flatter power-spectral-density slopes than at 3.5 mm. The polarization degree is on average larger at 1.3 mm than at 3.5 mm, by a factor of 2.6. The variability of linear polarization degree is faster and has higher fractional amplitude than for total flux density, with the typical time-scales during prominent polarization peaks being significantly faster at 1.3 mm than at 3.5 mm. The polarization angle at both 3.5 and 1.3 mm is highly variable. Most of the sources show one or two excursions of >180° on time-scales from a few weeks to about a year during the course of our observations. The 3.5 and 1.3 mm polarization angle evolution follows each other rather well, although the 1.3 mm data show a clear preference to more prominent variability on the short time-scales, i.e. weeks. The data are compatible with multizone models of conical jets involving smaller emission regions for the shortest-wavelength emitting sites. Such smaller emitting regions should also be more efficient in energising particle populations, as implied by the coherent evolution of the spectral index and the total flux

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.

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

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.

New Methods of Esterification of Nanodiamonds in Fighting Breast Cancer—A Density Functional Theory Approach

Directory of Open Access Journals (Sweden)

Linda-Lucila Landeros-Martinez

2017-10-01

Full Text Available The use of nanodiamonds as anticancer drug delivery vehicles has received much attention in recent years. In this theoretical paper, we propose using different esterification methods for nanodiamonds. The monomers proposed are 2-hydroxypropanal, polyethylene glycol, and polyglicolic acid. Specifically, the hydrogen bonds, infrared (IR spectra, molecular polar surface area, and reactivity parameters are analyzed. The monomers proposed for use in esterification follow Lipinski’s rule of five, meaning permeability is good, they have good permeation, and their bioactivity is high. The results show that the complex formed between tamoxifen and nanodiamond esterified with polyglicolic acid presents the greatest number of hydrogen bonds and a good amount of molecular polar surface area. Calculations concerning the esterified nanodiamond and reactivity parameters were performed using Density Functional Theory with the M06 functional and the basis set 6–31G (d; for the esterified nanodiamond–Tamoxifen complexes, the semi-empirical method PM6 was used. The solvent effect has been taken into account by using implicit modelling and the conductor-like polarizable continuum model.

Current Issues in Finite-T Density-Functional Theory and Warm-Correlated Matter †

Directory of Open Access Journals (Sweden)

M. W. C. Dharma-wardana

2016-03-01

Full Text Available Finite-temperature density functional theory (DFT has become of topical interest, partly due to the increasing ability to create novel states of warm-correlated matter (WCM.Warm-dense matter (WDM, ultra-fast matter (UFM, and high-energy density matter (HEDM may all be regarded as subclasses of WCM. Strong electron-electron, ion-ion and electron-ion correlation effects and partial degeneracies are found in these systems where the electron temperature Te is comparable to the electron Fermi energy EF. Thus, many electrons are in continuum states which are partially occupied. The ion subsystem may be solid, liquid or plasma, with many states of ionization with ionic charge Zj. Quasi-equilibria with the ion temperature Ti ≠ Te are common. The ion subsystem in WCM can no longer be treated as a passive “external potential”, as is customary in T = 0 DFT dominated by solid-state theory or quantum chemistry. Many basic questions arise in trying to implement DFT for WCM. Hohenberg-Kohn-Mermin theory can be adapted for treating these systems if suitable finite-T exchange-correlation (XC functionals can be constructed. They are functionals of both the one-body electron density ne and the one-body ion densities ρj. Here, j counts many species of nuclei or charge states. A method of approximately but accurately mapping the quantum electrons to a classical Coulomb gas enables one to treat electron-ion systems entirely classically at any temperature and arbitrary spin polarization, using exchange-correlation effects calculated in situ, directly from the pair-distribution functions. This eliminates the need for any XC-functionals. This classical map has been used to calculate the equation of state of WDM systems, and construct a finite-T XC functional that is found to be in close agreement with recent quantum path-integral simulation data. In this review, current developments and concerns in finite-T DFT, especially in the context of non-relativistic warm

Impact of Molecular Orientation and Packing Density on Electronic Polarization in the Bulk and at Surfaces of Organic Semiconductors

KAUST Repository

Ryno, Sean

2016-05-16

The polarizable environment surrounding charge carriers in organic semiconductors impacts the efficiency of the charge transport process. Here, we consider two representative organic semiconductors, tetracene and rubrene, and evaluate their polarization energies in the bulk and at the organic-vacuum interface using a polarizable force field that accounts for induced-dipole and quadrupole interactions. Though both oligoacenes pack in a herringbone motif, the tetraphenyl substituents on the tetracene backbone of rubrene alter greatly the nature of the packing. The resulting change in relative orientations of neighboring molecules is found to reduce the bulk polarization energy of holes in rubrene by some 0.3 eV when compared to tetracene. The consideration of model organic-vacuum interfaces highlights the significant variation in the electrostatic environment for a charge carrier at a surface although the net change in polarization energy is small; interestingly, the environment of a charge even just one layer removed from the surface can be viewed already as representative of the bulk. Overall, it is found that in these herringbone-type layered crystals the polarization energy has a much stronger dependence on the intralayer packing density than interlayer packing density.

Magnetized Reverse Shock: Density-fluctuation-induced Field Distortion, Polarization Degree Reduction, and Application to GRBs

Energy Technology Data Exchange (ETDEWEB)

Deng Wei; Zhang Bing [Department of Physics and Astronomy, University of Nevada Las Vegas, Las Vegas, NV 89154 (United States); Li Hui [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Stone, James M., E-mail: deng@physics.unlv.edu, E-mail: zhang@physics.unlv.edu, E-mail: hli@lanl.gov, E-mail: jstone@astro.princeton.edu [Department of Astrophysical Sciences, Princeton University, Princeton, NJ 08544-1001 (United States)

2017-08-10

The early optical afterglow emission of several gamma-ray bursts (GRBs) shows a high linear polarization degree (PD) of tens of percent, suggesting an ordered magnetic field in the emission region. The light curves are consistent with being of a reverse shock (RS) origin. However, the magnetization parameter, σ , of the outflow is unknown. If σ is too small, an ordered field in the RS may be quickly randomized due to turbulence driven by various perturbations so that the PD may not be as high as observed. Here we use the “Athena++” relativistic MHD code to simulate a relativistic jet with an ordered magnetic field propagating into a clumpy ambient medium, with a focus on how density fluctuations may distort the ordered magnetic field and reduce PD in the RS emission for different σ values. For a given density fluctuation, we discover a clear power-law relationship between the relative PD reduction and the σ value of the outflow. Such a relation may be applied to estimate σ of the GRB outflows using the polarization data of early afterglows.

The Bochum Polarized Target

International Nuclear Information System (INIS)

Reicherz, G.; Goertz, S.; Harmsen, J.; Heckmann, J.; Meier, A.; Meyer, W.; Radtke, E.

2001-01-01

The Bochum 'Polarized Target' group develops the target material 6 LiD for the COMPASS experiment at CERN. Several different materials like alcohols, alcanes and ammonia are under investigation. Solid State Targets are polarized in magnetic fields higher than B=2.5T and at temperatures below T=1K. For the Dynamic Nuclear Polarization process, paramagnetic centers are induced chemically or by irradiation with ionizing beams. The radical density is a critical factor for optimization of polarization and relaxation times at adequate magnetic fields and temperatures. In a high sensitive EPR--apparatus, an evaporator and a dilution cryostat with a continuous wave NMR--system, the materials are investigated and optimized. To improve the polarization measurement, the Liverpool NMR-box is modified by exchanging the fixed capacitor for a varicap diode which not only makes the tuning very easy but also provides a continuously tuned circuit. The dependence of the signal area upon the circuit current is measured and it is shown that it follows a linear function

Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

DEFF Research Database (Denmark)

Hedegård, Erik D.; Olsen, Jógvan Magnus Haugaard; Knecht, Stefan

2015-01-01

. To demonstrate the capabilities of PE-MC-srDFT, we also investigated the retinylidene Schiff base chromophore embedded in the channelrhodopsin protein. While using a much more compact reference wave function in terms of active space, our PE-MC-srDFT approach yields excitation energies comparable in quality......We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE......-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory...

Spin structure function measurements with polarized protons and electrons at HERA

International Nuclear Information System (INIS)

Ball, R.D.; Deshpande, A.; Forte, S.; Hughes, V.W.; Lichtenstadt, J.; Ridolfi, G.

1995-01-01

Useful insights into the spin structure functions of the nucleon can be achieved by measurements of spin-dependent asymmetries in inclusive scattering of high energy polarized electrons by high energy polarized protons at HERA. Such an experiment would be a natural extension of the polarized lepton-nucleon scattering experiments presently carried out at CERN and SLAC. We present here estimates of possible data in the extended kinematic range of HERA and associated statistical errors. (orig.)

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...

Polarization functions for the modified m6-31G basis sets for atoms Ga through Kr.

Science.gov (United States)

Mitin, Alexander V

2013-09-05

The 2df polarization functions for the modified m6-31G basis sets of the third-row atoms Ga through Kr (Int J Quantum Chem, 2007, 107, 3028; Int J. Quantum Chem, 2009, 109, 1158) are proposed. The performances of the m6-31G, m6-31G(d,p), and m6-31G(2df,p) basis sets were examined in molecular calculations carried out by the density functional theory (DFT) method with B3LYP hybrid functional, Møller-Plesset perturbation theory of the second order (MP2), quadratic configuration interaction method with single and double substitutions and were compared with those for the known 6-31G basis sets as well as with the other similar 641 and 6-311G basis sets with and without polarization functions. Obtained results have shown that the performances of the m6-31G, m6-31G(d,p), and m6-31G(2df,p) basis sets are better in comparison with the performances of the known 6-31G, 6-31G(d,p) and 6-31G(2df,p) basis sets. These improvements are mainly reached due to better approximations of different electrons belonging to the different atomic shells in the modified basis sets. Applicability of the modified basis sets in thermochemical calculations is also discussed. © 2013 Wiley Periodicals, Inc.

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.

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.

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.

Titanium-decorated graphene for high-capacity hydrogen storage studied by density functional simulations

International Nuclear Information System (INIS)

Liu Yali; Ren Ling; He Yao; Cheng Haiping

2010-01-01

We present results of density functional theory (DFT) calculations of the adsorption of hydrogen molecules on Ti-decorated graphene. Our results indicate that the binding energies of molecular hydrogen on Ti-decorated graphene can be dramatically enhanced to 0.23-0.60 eV. The hybridization of the Ti 3d orbitals with the H 2 σ and σ* orbitals plays a central role in the enhanced binding. There is also a contribution from the attractive interaction between the surface dipole and the dipole of polarized H 2 . It can be expected that Ti-decorated graphene could be considered as a potential high-capacity hydrogen storage medium.

Modified polarized geometrical attenuation model for bidirectional reflection distribution function based on random surface microfacet theory.

Science.gov (United States)

Liu, Hong; Zhu, Jingping; Wang, Kai

2015-08-24

The geometrical attenuation model given by Blinn was widely used in the geometrical optics bidirectional reflectance distribution function (BRDF) models. Blinn's geometrical attenuation model based on symmetrical V-groove assumption and ray scalar theory causes obvious inaccuracies in BRDF curves and negatives the effects of polarization. Aiming at these questions, a modified polarized geometrical attenuation model based on random surface microfacet theory is presented by combining of masking and shadowing effects and polarized effect. The p-polarized, s-polarized and unpolarized geometrical attenuation functions are given in their separate expressions and are validated with experimental data of two samples. It shows that the modified polarized geometrical attenuation function reaches better physical rationality, improves the precision of BRDF model, and widens the applications for different polarization.

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.

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

Storm-enhanced plasma density and polar tongue of ionization development during the 15 May 2005 superstorm

Science.gov (United States)

Horvath, Ildiko; Lovell, Brian C.

2015-06-01

We investigate the ionosphere's global response to the 15 May 2005 superstorm in terms of storm evolution and ionospheric electrodynamics. Our aim is to study the global distribution of plasma and the resultant large-scale ionospheric features including the equatorial ionization anomaly (EIA), storm-enhanced density (SED), and polar tongue of ionization (TOI). We have combined multi-instrument ionospheric data, solar and terrestrial magnetic data, and polar convection maps. Results reveal the prompt penetration of the interplanetary electric field to the polar region and then to the equator with a dusk-to-dawn polarity during the initial phase and with a dawn-to-dusk polarity during the main phase. This drove during the initial phase a weak eastward equatorial electrojet (EEJ) in the American sector at nighttime and a weak westward EEJ in the Indian-Australian sector at daytime. During the main phase, these EEJs intensified and changed polarities. SED and polar TOI development was observed prior to and during the initial phase at evening-premidnight hours over North America and during the main phase in the south at afternoon-evening hours in the Australian sector. During the main phase and early in the recovery phase, the EIA-SED structure was well formed in the Asian longitude sector. Then, polar TOI development was absent in the north because of the long distance from the magnetic pole but was supported in the south because of the closeness of daytime cusp and magnetic pole. Thus, the EIA-SED-TOI structure developed twice but each time in a different longitude sector and with different characteristics.

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.

Can Unrestricted Density-Functional Theory Describe Open Shell Singlet Biradicals?

Directory of Open Access Journals (Sweden)

Dieter Cremer

2002-04-01

Full Text Available Abstract: Unrestricted density functional theory (UDFT can be used for the description of open-shell singlet (OSS biradicals provided a number of precautions are considered. Biradicals that require a two-determinantal wave function (e.g. OSS state of carbenes cannot be described by UDFT for principal reasons. However, if the overlap between the open-shell orbitals is small (the single electrons are located at different atomic centers errors become small and, then, the principal failure of UDFT in these cases is not apparent and may even be disguised by the fact that UDFT has the advantage of describing spin polarization better than any restricted open shell DFT method. In the case of OSS biradicals with two- or multiconfigurational character (but a onedeterminantal form of the leading configuration, reasonable results can be obtained by broken-symmetry (BS-UDFT, however in each case this has to be checked. In no case is it reasonable to lower the symmetry of a molecule to get a suitable UDFT description. Hybrid functionals such as B3LYP perform better than pure DFT functionals in BS-UDFT calculations because the former reduce the self-interaction error of DFT exchange functionals, which mimics unspecified static electron correlation effects, so that the inclusion of specific static electron correlation effects via the form of the wavefunction becomes more effective.

Non-uniform 3He polarization formed by multiple collisions of a fast 3He+ ion with polarized Rb vapor in a strong magnetic field

International Nuclear Information System (INIS)

Arimoto, Y.; Yonehara, K.; Yamagata, T.; Tanaka, M.

2001-01-01

We investigated the spatial distribution of a polarization in 3 He beam expected from a novel polarized 3 He ion source based on electron pumping, i.e., multiple electron capture and stripping collisions of an incident fast 3 He + ion with a polarized Rb vapor in a strong axial magnetic field. For this purpose, a Monte Carlo simulation was carried out for 19 keV 3 He + ions with varying Rb vapor thickness, magnetic field, and beam emittance. The calculated results showed a distribution of the 3 He polarization that we call a 'polarization hole', which has a low polarization area around the beam axis. The parameters characterizing the polarization hole, i.e., the polarization and radius of the hole, were found to depend on the Rb vapor thickness, the magnetic field, the beam size, and the angular divergence of the initial beam. These parameters were successfully reproduced with analytical functions deduced from a probability density function prescription. This provides a powerful tool to treat complex phenomena of multiple collisions in strong magnetic fields without performing time-consuming Monte Carlo calculations

Mapping of the atomic hydrogen density in combustion processes at atmospheric pressure by two-photon polarization spectroscopy

International Nuclear Information System (INIS)

Steiger, A.; Gruetzmacher, K.; Steiger, M.; Gonzalo, A.B.; Rosa, M.I. de la

2001-01-01

With laser spectroscopic techniques used so far, quantitative measurements of atomic number densities in flames and other combustion processes at atmospheric pressure yield no satisfying results because high quenching rates remarkably reduce the signal size and the results suffer from large uncertainties. Whereas, two-photon polarization spectroscopy is not limited by quenching, as the polarization signal is a direct measure of the two-photon absorption. This sensitive laser technique with high spatial and temporal resolution has been applied to determine absolute number densities and the kinetic temperatures of atomic hydrogen in flames for the first time. The great potential of this method of measurement comes into its own only in conjunction with laser radiation of highest possible spectral quality, i.e. single-frequency ns-pulses with peak irradiance of up to 1 GW/cm 2 tunable around 243 nm for 1S-2S two-photon transition of atomic hydrogen

Lattice-polarity-driven epitaxy of hexagonal semiconductor nanowires

KAUST Repository

Wang, Ping; Yuan, Ying; Zhao, Chao; Wang, Xinqiang; Zheng, Xiantong; Rong, Xin; Wang, Tao; Sheng, Bowen; Wang, Qingxiao; Zhang, Yongqiang; Bian, Lifeng; Yang, Xue-Lin; Xu, Fu-Jun; Qin, Zhixin; Li, Xin-Zheng; Zhang, Xixiang; Shen, Bo

2015-01-01

by first-principles density functional theory (DFT). The formation of diagonal pyramids for the N-polarity hexagonal NWs affords a novel way to locate quantum dot in the kink position, suggesting a new recipe for the fabrication of dot-based devices.

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.

Cross-polarization microwave radar return at severe wind conditions: laboratory model and geophysical model function.

Science.gov (United States)

Troitskaya, Yuliya; Abramov, Victor; Ermoshkin, Alexey; Zuikova, Emma; Kazakov, Vassily; Sergeev, Daniil; Kandaurov, Alexandr

2014-05-01

(friction velocity and roughness height) were retrieved by velocity profiling and subsequent data processing based on self-similarity of the turbulent boundary layer and 10-m wind speed was calculated. The wind wave field parameters in the flume were measured by three wire gauges. The measured data on wind waves were used for estimation of the short wave spectra and slope probability density function for "long waves" within composite Bragg theory of microwave radar return. Estimations showed that for co-polarized radar returns the difference between measurements and the predictions of the model is about 1-2 dB and it can be explained by our poor knowledge about the short wave part of the spectrum. For cross-polarized return the difference exceeds 10 dB, and it indicates that some non-Bragg mechanisms (short-crested waves, foam, sprays, etc) are responsible for the depolarization of the returned signal. It seems reasonable then to suppose that the cross-polarized radar return in X- and C-bands will demonstrate similar dependence on wind speed. We compared the dependence of cross-polarized X-band radar cross-section on 10-m wind speed obtained in laboratory conditions with the similar dependence obtained in [2] from the field data for C-band radar cross-section and found out that the laboratory data follow the median of the field data with the constant bias -11 dB. Basing on laboratory data an empirical polynomial geophysical model function was suggested for retrieving wind speed up to 40 m/s from cross-polarized microwave return, which is in good agreement with the direct measurements. This work was carried out under financial support of the RFBR (project codes ¹ 13-05-00865, 12-05-12093) and by grant from the Government of the Russian Federation (project code 11.G34.31.0048). References [1] B. Zhang, W. Perrie Bull. Amer. Meteor. Soc., 93, 531-541, 2012. [2] G.-J. van Zadelhoff, et.al. Atmos. Meas. Tech. Discuss., 6, 7945-7984, doi:10.5194/amtd-6-7945-2013, 2013.

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.

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.

Amphiphilic invertible polymers: Self-assembly into functional materials driven by environment polarity

Science.gov (United States)

Hevus, Ivan

Stimuli-responsive polymers adapt to environmental changes by adjusting their chain conformation in a fast and reversible way. Responsive polymeric materials have already found use in electronics, coatings industry, personal care, and bio-related areas. The current work aims at the development of novel responsive functional polymeric materials by manipulating environment-dependent self-assembly of a new class of responsive macromolecules strategically designed in this study,—amphiphilic invertible polymers (AIPs). Environment-dependent micellization and self-assembly of three different synthesized AIP types based on poly(ethylene glycol) as a hydrophilic fragment and varying hydrophobic constituents was demonstrated in polar and nonpolar solvents, as well as on the surfaces and interfaces. With increasing concentration, AIP micelles self-assemble into invertible micellar assemblies composed of hydrophilic and hydrophobic domains. Polarity-responsive properties of AIPs make invertible micellar assemblies functional in polar and nonpolar media including at interfaces. Thus, invertible micellar assemblies solubilize poorly soluble substances in their interior in polar and nonpolar solvents. In a polar aqueous medium, a novel stimuli-responsive mechanism of drug release based on response of AIP-based drug delivery system to polarity change upon contact with the target cell has been established using invertible micellar assemblies loaded with curcumin, a phytochemical drug. In a nonpolar medium, invertible micellar assemblies were applied simultaneously as nanoreactors and stabilizers for size-controlled synthesis of silver nanoparticles stable in both polar and nonpolar media. The developed amphiphilic nanosilver was subsequently used as seeds to promote anisotropic growth of CdSe semiconductor nanoparticles that have potential in different applications ranging from physics to medicine. Amphiphilic invertible polymers were shown to adsorb on the surface of silica

Quantum master equation method based on the broken-symmetry time-dependent density functional theory: application to dynamic polarizability of open-shell molecular systems.

Science.gov (United States)

Kishi, Ryohei; Nakano, Masayoshi

2011-04-21

A novel method for the calculation of the dynamic polarizability (α) of open-shell molecular systems is developed based on the quantum master equation combined with the broken-symmetry (BS) time-dependent density functional theory within the Tamm-Dancoff approximation, referred to as the BS-DFTQME method. We investigate the dynamic α density distribution obtained from BS-DFTQME calculations in order to analyze the spatial contributions of electrons to the field-induced polarization and clarify the contributions of the frontier orbital pair to α and its density. To demonstrate the performance of this method, we examine the real part of dynamic α of singlet 1,3-dipole systems having a variety of diradical characters (y). The frequency dispersion of α, in particular in the resonant region, is shown to strongly depend on the exchange-correlation functional as well as on the diradical character. Under sufficiently off-resonant condition, the dynamic α is found to decrease with increasing y and/or the fraction of Hartree-Fock exchange in the exchange-correlation functional, which enhances the spin polarization, due to the decrease in the delocalization effects of π-diradical electrons in the frontier orbital pair. The BS-DFTQME method with the BHandHLYP exchange-correlation functional also turns out to semiquantitatively reproduce the α spectra calculated by a strongly correlated ab initio molecular orbital method, i.e., the spin-unrestricted coupled-cluster singles and doubles.

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,

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.

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.

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

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

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

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

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.

3-D time-domain induced polarization tomography: a new approach based on a source current density formulation

Science.gov (United States)

Soueid Ahmed, A.; Revil, A.

2018-04-01

Induced polarization (IP) of porous rocks can be associated with a secondary source current density, which is proportional to both the intrinsic chargeability and the primary (applied) current density. This gives the possibility of reformulating the time domain induced polarization (TDIP) problem as a time-dependent self-potential-type problem. This new approach implies a change of strategy regarding data acquisition and inversion, allowing major time savings for both. For inverting TDIP data, we first retrieve the electrical resistivity distribution. Then, we use this electrical resistivity distribution to reconstruct the primary current density during the injection/retrieval of the (primary) current between the current electrodes A and B. The time-lapse secondary source current density distribution is determined given the primary source current density and a distribution of chargeability (forward modelling step). The inverse problem is linear between the secondary voltages (measured at all the electrodes) and the computed secondary source current density. A kernel matrix relating the secondary observed voltages data to the source current density model is computed once (using the electrical conductivity distribution), and then used throughout the inversion process. This recovered source current density model is in turn used to estimate the time-dependent chargeability (normalized voltages) in each cell of the domain of interest. Assuming a Cole-Cole model for simplicity, we can reconstruct the 3-D distributions of the relaxation time τ and the Cole-Cole exponent c by fitting the intrinsic chargeability decay curve to a Cole-Cole relaxation model for each cell. Two simple cases are studied in details to explain this new approach. In the first case, we estimate the Cole-Cole parameters as well as the source current density field from a synthetic TDIP data set. Our approach is successfully able to reveal the presence of the anomaly and to invert its Cole

Vibrational Spectra and Density functional calculation of Organic Nonlinear Optic Crystal p-Amino Acetanilide

Energy Technology Data Exchange (ETDEWEB)

Saja, D; Joe, I Hubert; Jayakumar, V S [Department of Physics, Mar Ivanios College, Thiruvananthapuram-695015, Kerala (India)

2006-01-01

The NIR-FT Raman, FT-IR spectral analysis of potential NLO material P-Amino Acetanilide is carried out by density functional computations. The optimized geometry shows that NH2 and NHCOCH3 groups substituted in para position of phenyl ring are non-planar which predicts maximum conjugation of molecule with donor and acceptor groups. Vibrational analysis reveals that simultaneous IR and Raman activation of the phenyl ring modes also provide evidence for the charge transfer interaction between the donors and the acceptor can make the molecule highly polarized and the intra molecular charge transfer interaction must be responsible for the NLO properties of PAA.

Vibrational Spectra and Density functional calculation of Organic Nonlinear Optic Crystal p-Amino Acetanilide

International Nuclear Information System (INIS)

Saja, D; Joe, I Hubert; Jayakumar, V S

2006-01-01

The NIR-FT Raman, FT-IR spectral analysis of potential NLO material P-Amino Acetanilide is carried out by density functional computations. The optimized geometry shows that NH2 and NHCOCH3 groups substituted in para position of phenyl ring are non-planar which predicts maximum conjugation of molecule with donor and acceptor groups. Vibrational analysis reveals that simultaneous IR and Raman activation of the phenyl ring modes also provide evidence for the charge transfer interaction between the donors and the acceptor can make the molecule highly polarized and the intra molecular charge transfer interaction must be responsible for the NLO properties of PAA

Spin polarization of graphene and h -BN on Co(0001) and Ni(111) observed by spin-polarized surface positronium spectroscopy

Science.gov (United States)

Miyashita, A.; Maekawa, M.; Wada, K.; Kawasuso, A.; Watanabe, T.; Entani, S.; Sakai, S.

2018-05-01

In spin-polarized surface positronium annihilation measurements, the spin polarizations of graphene and h -BN on Co(0001) were higher than those on Ni(111), while no significant differences were seen between graphene and h -BN on the same metal. The obtained spin polarizations agreed with those expected from first-principles calculations considering the positron wave function and the electron density of states from the first surface layer to the vacuum region. The higher spin polarizations of graphene and h -BN on Co(0001) as compared to Ni(111) simply reflect the spin polarizations of these metals. The comparable spin polarizations of graphene and h -BN on the same metal are attributed to the creation of similar electronic states due to the strong influence of the metals: the Dirac cone of graphene and the band gap of h -BN disappear as a consequence of d -π hybridization.

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...

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

Ground-state properties of rare-earth metals: an evaluation of density-functional theory

International Nuclear Information System (INIS)

Söderlind, Per; Turchi, P E A; Landa, A; Lordi, V

2014-01-01

The rare-earth metals have important technological applications due to their magnetic properties, but are scarce and expensive. Development of high-performance magnetic materials with less rare-earth content is desired, but theoretical modeling is hampered by complexities of the rare earths electronic structure. The existence of correlated (atomic-like) 4f electrons in the vicinity of the valence band makes any first-principles theory challenging. Here, we apply and evaluate the efficacy of density-functional theory for the series of lanthanides (rare earths), investigating the influence of the electron exchange and correlation functional, spin-orbit interaction, and orbital polarization. As a reference, the results are compared with those of the so-called ‘standard model’ of the lanthanides in which electrons are constrained to occupy 4f core states with no hybridization with the valence electrons. Some comparisons are also made with models designed for strong electron correlations. Our results suggest that spin–orbit coupling and orbital polarization are important, particularly for the magnitude of the magnetic moments, and that calculated equilibrium volumes, bulk moduli, and magnetic moments show correct trends overall. However, the precision of the calculated properties is not at the level of that found for simpler metals in the Periodic Table of Elements, and the electronic structures do not accurately reproduce x-ray photoemission spectra. (paper)

Wigner functions for nonparaxial, arbitrarily polarized electromagnetic wave fields in free space.

Science.gov (United States)

Alonso, Miguel A

2004-11-01

New representations are defined for describing electromagnetic wave fields in free space exactly in terms of rays for any wavelength, level of coherence or polarization, and numerical aperture, as long as there are no evanescent components. These representations correspond to tensors assigned to each ray such that the electric and magnetic energy densities, the Poynting vector, and the polarization properties of the field correspond to simple integrals involving these tensors for the rays that go through the specified point. For partially coherent fields, the ray-based approach provided by the new representations can reduce dramatically the computation times for the physical properties mentioned earlier.

Polarized Radiative Transfer in Fluctuating Stochastic Media

International Nuclear Information System (INIS)

Sallah, M.; Degheidy, A.R.; Selim, M.M.

2009-01-01

The problem of polarized radiative transfer in a planar cluttered atmospheric medium (like cloudy atmosphere) is proposed. The solution is presented for an arbitrary absorption and scattering cross sections. The extinction function of the medium is assumed to be a continuous random function of position, with fluctuations about the mean taken as Gaussian distributed. The joint probability distribution function of these Gaussian random variables is used to calculate the ensemble-averaged quantities, such as reflectivity, radiative energy and radiative flux, for an arbitrary correlation function. A modified Gaussian probability distribution function is also used to average the solution in order to exclude the probable negative values of the optical variable. The problem is considered in half space medium which has specular reflecting boundary exposed to unit external incident flux. Numerical results of the average reflectivity, average radiant energy and average net flux are obtained for both Gaussian and modified Gaussian probability density functions at different degrees of polarization

Using polarized Raman spectroscopy and the pseudospectral method to characterize molecular structure and function

Science.gov (United States)

Weisman, Andrew L.

number of polarized Raman properties of a sample given common output from electronic structure calculations. In Part II, we apply the pseudospectral method to other areas of scientific importance requiring a deeper understanding of molecular structure and function. First, we use it to accurately determine the frequencies of vibrational tags on biomolecules that can be detected in real-time using stimulated Raman spectroscopy. Next, we evaluate the performance of the pseudospectral method for calculating excited-state energies and energy gradients of large molecules -- another new application of the pseudospectral method -- showing that the calculations run much more quickly than those using the analytic method. Finally, we use the pseudospectral method to simulate the bottleneck process of a solar cell used for water splitting, a promising technology for converting the sun's energy into hydrogen fuel. We apply the speed of the pseudospectral method by modeling the relevant part of the system as a large, explicitly passivated titanium dioxide nanoparticle and simulating it realistically using hybrid density functional theory with an implicit solvent model, yielding insight into the physical nature of the rate-limiting step of water splitting. These results further validate the particularly fast and accurate simulation methodologies used, opening the door to efficient and realistic cluster-based, fully quantum-mechanical simulations of the bottleneck process of a promising technology for clean solar energy conversion. Taken together, we show how both polarized Raman spectroscopy and the pseudospectral method are effective tools for analyzing the structure and function of important molecular systems.

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

Science.gov (United States)

Vélez, Ederley; Alberola, Antonio; Polo, Víctor

2009-12-17

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

Comprehension of the Electric Polarization as a Function of Low Temperature

Science.gov (United States)

Liu, Changshi

2017-01-01

Polarization response to warming plays an increasingly important role in a number of ferroelectric memory devices. This paper reports on the theoretical explanation of the relationship between polarization and temperature. According to the Fermi-Dirac distribution, the basic property of electric polarization response to temperature in magnetoelectric multiferroic materials is theoretically analyzed. The polarization in magnetoelectric multiferroic materials can be calculated by low temperature using a phenomenological theory suggested in this paper. Simulation results revealed that the numerically calculated results are in good agreement with experimental results of some inhomogeneous multiferroic materials. Numerical simulations have been performed to investigate the influences of both electric and magnetic fields on the polarization in magnetoelectric multiferroic materials. Furthermore, polarization behavior of magnetoelectric multiferroic materials can be predicted by low temperature, electric field and magnetic induction using only one function. The calculations offer an insight into the understanding of the effects of heating and magnetoelectric field on electrical properties of multiferroic materials and offer a potential to use similar methods to analyze electrical properties of other memory devices.

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.

Planar density of vacuum charge induced by a supercritical Coulomb potential

Directory of Open Access Journals (Sweden)

V.R. Khalilov

2017-06-01

Full Text Available Analytical expressions for the planar density of an induced vacuum charge are obtained in a strong Coulomb potential in coordinate space. Treatment is based on a self-adjoint extension approach for constructing of the Green's function of a charged fermion in an external electromagnetic field. Induced vacuum charge density is calculated and analyzed in subcritical and supercritical Coulomb potentials for massless and massive fermions. We argue that the virtual and so-called real vacuum polarizations contribute in an induced vacuum charge in a supercritical Coulomb potential. The behavior of the polarization vacuum charge density is investigated at long and short distances from the Coulomb center. The induced vacuum charge has a screening sign. Screening of a Coulomb impurity in graphene is briefly discussed. The real vacuum polarization charge density that acquires the quantum electrodynamics vacuum in a supercritical Coulomb potential due to the real vacuum polarization is calculated. It is shown that the vacuum charge densities essentially differ in massive and massless cases. We expect that our results can, as a matter of principle, be tested in graphene with a supercritical Coulomb impurity.

Planar density of vacuum charge induced by a supercritical Coulomb potential

Energy Technology Data Exchange (ETDEWEB)

Khalilov, V.R., E-mail: khalilov@phys.msu.ru; Mamsurov, I.V.

2017-06-10

Analytical expressions for the planar density of an induced vacuum charge are obtained in a strong Coulomb potential in coordinate space. Treatment is based on a self-adjoint extension approach for constructing of the Green's function of a charged fermion in an external electromagnetic field. Induced vacuum charge density is calculated and analyzed in subcritical and supercritical Coulomb potentials for massless and massive fermions. We argue that the virtual and so-called real vacuum polarizations contribute in an induced vacuum charge in a supercritical Coulomb potential. The behavior of the polarization vacuum charge density is investigated at long and short distances from the Coulomb center. The induced vacuum charge has a screening sign. Screening of a Coulomb impurity in graphene is briefly discussed. The real vacuum polarization charge density that acquires the quantum electrodynamics vacuum in a supercritical Coulomb potential due to the real vacuum polarization is calculated. It is shown that the vacuum charge densities essentially differ in massive and massless cases. We expect that our results can, as a matter of principle, be tested in graphene with a supercritical Coulomb impurity.

LV function monitoring to discard functional abnormalities in athletes with altered ventricular re-polarization

International Nuclear Information System (INIS)

Flotats, A.; Camacho, V.; Mena, E.; Tembl, A.; Estorch, M.; Carrio, I.; Serra-Grima, R.; Borras, X.; Cinca, J.

2002-01-01

Aim: Marked ventricular re-polarization abnormalities (MRA) in athletes may suggest the presence of associated heart disease. Assessment of LV function during exercise may contribute to rule out heart disease and help to decide continuation of physical training. The aim of the study was to assess whether athletes with MRA show a particular response of LV function to exhausting exercise. Material and Methods: Thirty-nine male athletes underwent monitoring of LV function with a miniaturised radionuclide detector (VEST, Capintec, Inc.) during bicycle exhausting exercise. There were 22 athletes with MRA in the ECG at rest (negative T waves equal or more than 2mm in up to 3 ECG leads) and 17 with normal ECG. All were symptom free. Age and physical fitness were comparable in both groups. Clinical examination, ECG, exercise test and echocardiography were performed in all athletes. Results: In all cases LV wall thickness was that expected for highly conditioned sportsmen. Both groups of athletes attained a similar energy expenditure. During exercise, athletes with MRA showed a tendency to normalise re-polarization. There were no differences in heart rate, LV end-systolic volume, LVEF, cardiac output , and peak ejection and filling rates at rest, 50%, 75%, 85% and 100% of peak HR, nor at 2, 5 and 10 min of recovery between both groups of athletes. At rest stroke volume was lower in athletes with MRA (60% vs. 64%, p=0.044). There were also no differences in LV end-diastolic volume (EDV), except at peak HR, when EDV increased in athletes with normal ECG while it decreased in athletes with MRA (p=0.047). Conclusions: The presence of marked ventricular re-polarization abnormalities in athletes does not substantially affect exercise performance nor LV function and should not preclude physical training. The VEST is a useful means to assess LV function during exhausting upright bicycle exercise

Laser-driven source of spin-polarized atomic hydrogen and deuterium

International Nuclear Information System (INIS)

Poelker, M.

1995-01-01

A laser-driven source of spin-polarized hydrogen (H) and deuterium (D) that relies on the technique of optical pumping spin exchange has been constructed. In this source, H or D atoms and potassium atoms flow continuously through a drifilm-coated spin-exchange cell where potassium atoms are optically pumped with circularly-polarized laser light in a high magnetic field. The H or D atoms become polarized through spin-exchange collisions with polarized potassium atoms. High electron polarization (∼80%) has been measured for H and D atoms at flow rates ∼2x10 17 atoms/s. Lower polarization values are measured for flow rates exceeding 1x10 18 atoms/s. In this paper, we describe the performance of the laser-driven source as a function of H and D atomic flow rate, magnetic field strength, alkali density and pump-laser power. Polarization measurements as a function of flow rate and magnetic field suggest that, despite a high magnetic field, atoms within the optical-pumping spin-exchange apparatus evolve to spin-temperature equilibrium which results in direct polarization of the H and D nuclei. (orig.)

Density-Imbalance Stability Diagram of the νT = 1 Bilayer Electron System at Full Spin Polarization

International Nuclear Information System (INIS)

Takase, Keiko; Muraki, Koji

2011-01-01

We investigate the evolution of the total Landau level filling factor ν T = 1 bilayer quantum Hall (QH) state versus density imbalance at full spin polarization under a tilted magnetic field. When the system is well below the compressible-incompressible transition point at the balanced density, the ν T = 1 QH state extends widely versus density imbalance, continuously merging into the single-layer ν = 1 QH state. In the vicinity of the transition point, the ν T = 1 QH state is only weakly developed at small imbalance but increases in strength toward ν T = 1/3 + 2/3, where it is clearly separated from the single-layer ν = 1 QH state. These results suggest that the system at the imbalance of Δν = 1/3 undergoes a transition from the correlated ν T = 1 QH state to single-layer fractional QH states with increasing density.

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....

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

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

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.

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

SYNTHESIS, CHARACTERIZATION AND DENSITY FUNCTIONAL ...

African Journals Online (AJOL)

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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 ...

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

Some Remarks on Methods of QCD Analysis of Polarized DIS Data

CERN Document Server

Leader, Elliot; Stamenov, Dimiter B

2009-01-01

The results on polarized parton densities (PDFs) obtained using different methods of QCD analysis of the present polarized DIS data are discussed. Their dependence on the method used in the analysis, accounting or not for the kinematic and dynamic 1/Q^2 corrections to spin structure function g_1, is demonstrated. It is pointed out that the precise data in the preasymptotic region require a more careful matching of the QCD predictions to the data in this region in order to determine the polarized PDFs correctly.

Spin-polarization reversal at the interface between benzene and Fe(100)

KAUST Repository

Goumri-Said, Souraya

2013-01-03

The spin-polarization at the interface between Fe(100) and a benzene is investigated theoretically using density functional theory for two positions of the organic molecule: planar and perpendicular with respect to the substrate. The electronic and magnetic properties as well as the spin-polarization close to the Fermi level strongly depend on the benzene position on the iron surface. An inversion of the spin-polarization is induced by p-d hybridization and charge transfer from the iron to the carbon sites in both configurations.

Spin-polarization reversal at the interface between benzene and Fe(100)

KAUST Repository

Goumri-Said, Souraya; Benali Kanoun, Mohammed; Manchon, Aurelien; Schwingenschlö gl, Udo

2013-01-01

The spin-polarization at the interface between Fe(100) and a benzene is investigated theoretically using density functional theory for two positions of the organic molecule: planar and perpendicular with respect to the substrate. The electronic and magnetic properties as well as the spin-polarization close to the Fermi level strongly depend on the benzene position on the iron surface. An inversion of the spin-polarization is induced by p-d hybridization and charge transfer from the iron to the carbon sites in both configurations.

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.

Free energy functionals for polarization fluctuations: Pekar factor revisited.

Science.gov (United States)

Dinpajooh, Mohammadhasan; Newton, Marshall D; Matyushov, Dmitry V

2017-02-14

The separation of slow nuclear and fast electronic polarization in problems related to electron mobility in polarizable media was considered by Pekar 70 years ago. Within dielectric continuum models, this separation leads to the Pekar factor in the free energy of solvation by the nuclear degrees of freedom. The main qualitative prediction of Pekar's perspective is a significant, by about a factor of two, drop of the nuclear solvation free energy compared to the total (electronic plus nuclear) free energy of solvation. The Pekar factor enters the solvent reorganization energy of electron transfer reactions and is a significant mechanistic parameter accounting for the solvent effect on electron transfer. Here, we study the separation of the fast and slow polarization modes in polar molecular liquids (polarizable dipolar liquids and polarizable water force fields) without relying on the continuum approximation. We derive the nonlocal free energy functional and use atomistic numerical simulations to obtain nonlocal, reciprocal space electronic and nuclear susceptibilities. A consistent transition to the continuum limit is introduced by extrapolating the results of finite-size numerical simulation to zero wavevector. The continuum nuclear susceptibility extracted from the simulations is numerically close to the Pekar factor. However, we derive a new functionality involving the static and high-frequency dielectric constants. The main distinction of our approach from the traditional theories is found in the solvation free energy due to the nuclear polarization: the anticipated significant drop of its magnitude with increasing liquid polarizability does not occur. The reorganization energy of electron transfer is either nearly constant with increasing the solvent polarizability and the corresponding high-frequency dielectric constant (polarizable dipolar liquids) or actually noticeably increases (polarizable force fields of water).

Free energy functionals for polarization fluctuations: Pekar factor revisited

International Nuclear Information System (INIS)

Dinpajooh, Mohammadhasan; Newton, Marshall D.; Matyushov, Dmitry V.

2017-01-01

The separation of slow nuclear and fast electronic polarization in problems related to electron mobility in polarizable media was considered by Pekar 70 years ago. This separation leads to the Pekar factor in the free energy of solvation by the nuclear degrees of freedom, within dielectric continuum models. The main qualitative prediction of Pekar’s perspective is a significant, by about a factor of two, drop of the nuclear solvation free energy compared to the total (electronic plus nuclear) free energy of solvation. The Pekar factor enters the solvent reorganization energy of electron transfer reactions and is a significant mechanistic parameter accounting for the solvent effect on electron transfer. We study the separation of the fast and slow polarization modes in polar molecular liquids (polarizable dipolar liquids and polarizable water force fields) without relying on the continuum approximation. We derive the nonlocal free energy functional and use atomistic numerical simulations to obtain nonlocal, reciprocal space electronic and nuclear susceptibilities. A consistent transition to the continuum limit is introduced by extrapolating the results of finite-size numerical simulation to zero wavevector. The continuum nuclear susceptibility extracted from the simulations is numerically close to the Pekar factor. But, we derive a new functionality involving the static and high-frequency dielectric constants. The main distinction of our approach from the traditional theories is found in the solvation free energy due to the nuclear polarization: the anticipated significant drop of its magnitude with increasing liquid polarizability does not occur. The reorganization energy of electron transfer is either nearly constant with increasing the solvent polarizability and the corresponding high-frequency dielectric constant (polarizable dipolar liquids) or actually noticeably increases (polarizable force fields of water).

Nonlinear Gyrokinetic Theory With Polarization Drift

International Nuclear Information System (INIS)

Wang, L.; Hahm, T.S.

2010-01-01

A set of the electrostatic toroidal gyrokinetic Vlasov equation and the Poisson equation, which explicitly includes the polarization drift, is derived systematically by using Lie-transform method. The polarization drift is introduced in the gyrocenter equations of motion, and the corresponding polarization density is derived. Contrary to the wide-spread expectation, the inclusion of the polarization drift in the gyrocenter equations of motion does not affect the expression for the polarization density significantly. This is due to modification of the gyrocenter phase-space volume caused by the electrostatic potential [T. S. Hahm, Phys. Plasmas 3, 4658 (1996)].

Optically pumped polarized H- ion source

International Nuclear Information System (INIS)

Anderson, L.W.

1986-01-01

The current status and future prospects for the optically pumped polarized H - ion source are discussed. At the present time H - ion currents of 60 μA and with a polarization of 65% have been produced. The ion current and polarization can be increased significantly if the optically pumped Na charge exchange target density and polarization can be increased. Studies of wall surfaces that permit many bounces before depolarizing the Na electron spin and studies of radiation trapping in optically pumped Na indicate that the Na target density and polarization can be increased substantially. 27 refs., 6 figs., 2 tabs

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

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)

Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory.

Science.gov (United States)

Isegawa, Miho; Gao, Jiali; Truhlar, Donald G

2011-08-28

Molecular fragmentation algorithms provide a powerful approach to extending electronic structure methods to very large systems. Here we present a method for including charge transfer between molecular fragments in the explicit polarization (X-Pol) fragment method for calculating potential energy surfaces. In the conventional X-Pol method, the total charge of each fragment is preserved, and charge transfer between fragments is not allowed. The description of charge transfer is made possible by treating each fragment as an open system with respect to the number of electrons. To achieve this, we applied Mermin's finite temperature method to the X-Pol wave function. In the application of this method to X-Pol, the fragments are open systems that partially equilibrate their number of electrons through a quasithermodynamics electron reservoir. The number of electrons in a given fragment can take a fractional value, and the electrons of each fragment obey the Fermi-Dirac distribution. The equilibrium state for the electrons is determined by electronegativity equalization with conservation of the total number of electrons. The amount of charge transfer is controlled by re-interpreting the temperature parameter in the Fermi-Dirac distribution function as a coupling strength parameter. We determined this coupling parameter so as to reproduce the charge transfer energy obtained by block localized energy decomposition analysis. We apply the new method to ten systems, and we show that it can yield reasonable approximations to potential energy profiles, to charge transfer stabilization energies, and to the direction and amount of charge transferred. © 2011 American Institute of Physics

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.

NFAT5-Regulated Macrophage Polarization Supports the Proinflammatory Function of Macrophages and T Lymphocytes.

Science.gov (United States)

Tellechea, Mónica; Buxadé, Maria; Tejedor, Sonia; Aramburu, Jose; López-Rodríguez, Cristina

2018-01-01

Macrophages are exquisite sensors of tissue homeostasis that can rapidly switch between pro- and anti-inflammatory or regulatory modes to respond to perturbations in their microenvironment. This functional plasticity involves a precise orchestration of gene expression patterns whose transcriptional regulators have not been fully characterized. We had previously identified the transcription factor NFAT5 as an activator of TLR-induced responses, and in this study we explore its contribution to macrophage functions in different polarization settings. We found that both in classically and alternatively polarized macrophages, NFAT5 enhanced functions associated with a proinflammatory profile such as bactericidal capacity and the ability to promote Th1 polarization over Th2 responses. In this regard, NFAT5 upregulated the Th1-stimulatory cytokine IL-12 in classically activated macrophages, whereas in alternatively polarized ones it enhanced the expression of the pro-Th1 mediators Fizz-1 and arginase 1, indicating that it could promote proinflammatory readiness by regulating independent genes in differently polarized macrophages. Finally, adoptive transfer assays in vivo revealed a reduced antitumor capacity in NFAT5-deficient macrophages against syngeneic Lewis lung carcinoma and ID8 ovarian carcinoma cells, a defect that in the ID8 model was associated with a reduced accumulation of effector CD8 T cells at the tumor site. Altogether, detailed analysis of the effect of NFAT5 in pro- and anti-inflammatory macrophages uncovered its ability to regulate distinct genes under both polarization modes and revealed its predominant role in promoting proinflammatory macrophage functions. Copyright © 2017 by The American Association of Immunologists, Inc.

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.

Dynamical corrections to density-functional theory for quasiparticles in ferromagnetic 4f systems. I. T = 0 results for EuO

International Nuclear Information System (INIS)

Nolting, W.; Borstel, G.; Borgiel, W.

1987-01-01

A theory for the electronic quasiparticle spectrum of ferromagnetic 4f systems is presented and applied to the semiconductor EuO. The starting point is a d-f exchange model, which we solve exactly for T = 0. One of the results is a simple relationship between the spin-up quasiparticle energies and the ''free'' Bloch energies epsilon-c/sub m/(k), which we use to fix the epsilon-c/sub m/(k) in a highly realistic manner by performing a new self-consistent spin-polarized band-structure calculation based on density-functional theory. With the so-determined Bloch energies we investigate the spin-down quasiparticle spectrum, which exhibits even at T = 0 strong many-body effects as a consequence of spin-exchange processes between localized magnetic 4f moments and itinerant conduction electrons. We discuss in detail the spin-down quasiparticle spectral density for the ΓL direction, which should be observable in an inverse photoemission experiment. The shape of this function is strongly k dependent, revealing different types of quasiparticles. The prominent quasiparticle peaks in the spin-down quasiparticle spectral density are used to construct a quasiparticle band structure, which shows some striking deviations from the one-particle solution of the density-functional theory. Furthermore, results for the electronic self-energy and the quasiparticle density of states are presented

Solar Illumination Control of the Polar Wind

Science.gov (United States)

Maes, L.; Maggiolo, R.; De Keyser, J.; André, M.; Eriksson, A. I.; Haaland, S.; Li, K.; Poedts, S.

2017-11-01

Polar wind outflow is an important process through which the ionosphere supplies plasma to the magnetosphere. The main source of energy driving the polar wind is solar illumination of the ionosphere. As a result, many studies have found a relation between polar wind flux densities and solar EUV intensity, but less is known about their relation to the solar zenith angle at the ionospheric origin, certainly at higher altitudes. The low energy of the outflowing particles and spacecraft charging means it is very difficult to measure the polar wind at high altitudes. We take advantage of an alternative method that allows estimations of the polar wind flux densities far in the lobes. We analyze measurements made by the Cluster spacecraft at altitudes from 4 up to 20 RE. We observe a strong dependence on the solar zenith angle in the ion flux density and see that both the ion velocity and density exhibit a solar zenith angle dependence as well. We also find a seasonal variation of the flux density.

Tailoring the spin polarization in Ge/SiGe multiple quantum wells

International Nuclear Information System (INIS)

Giorgioni, Anna; Pezzoli, Fabio; Gatti, Eleonora; Grilli, Emanuele; Guzzi, Mario; Bottegoni, Federico; Cecchi, Stefano; Ciccacci, Franco; Isella, Giovanni; Trivedi, Dhara; Song, Yang; Li, Pengki; Dery, Hanan

2013-01-01

We performed spin-resolved photoluminescence measurements on Ge/SiGe multiple quantum wells with different well thickness and using different exciting power densities. The polarization of the direct emission strongly depends on the relative weight of electrons photoexcited from the light and the heavy hole subbands. The study of the polarization as a function of the exciting power highlights the role of the carrier-carrier interactions in determining spin depolarization

Cdc42 regulates epithelial cell polarity and cytoskeletal function during kidney tubule development

DEFF Research Database (Denmark)

Elias, Bertha C; Das, Amrita; Parekh, Diptiben V

2015-01-01

The Rho GTPase Cdc42 regulates key signaling pathways required for multiple cell functions, including maintenance of shape, polarity, proliferation, migration, differentiation and morphogenesis. Although previous studies have shown that Cdc42 is required for proper epithelial development and main......The Rho GTPase Cdc42 regulates key signaling pathways required for multiple cell functions, including maintenance of shape, polarity, proliferation, migration, differentiation and morphogenesis. Although previous studies have shown that Cdc42 is required for proper epithelial development...

Atomic-scale compensation phenomena at polar interfaces.

Science.gov (United States)

Chisholm, Matthew F; Luo, Weidong; Oxley, Mark P; Pantelides, Sokrates T; Lee, Ho Nyung

2010-11-05

The interfacial screening charge that arises to compensate electric fields of dielectric or ferroelectric thin films is now recognized as the most important factor in determining the capacitance or polarization of ultrathin ferroelectrics. Here we investigate using aberration-corrected electron microscopy and density-functional theory to show how interfaces cope with the need to terminate ferroelectric polarization. In one case, we show evidence for ionic screening, which has been predicted by theory but never observed. For a ferroelectric film on an insulating substrate, we found that compensation can be mediated by an interfacial charge generated, for example, by oxygen vacancies.

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

Experimental techniques and physics in a polarized storage ring

International Nuclear Information System (INIS)

Dueren, M.

1995-01-01

In May 1994 spin rotators were brought into operation at HERA and for the first time longitudinal electron polarization was produced in a high energy storage ring. A Compton polarimeter is used for empirical optimization of the polarization to values of up to 70%. HERMES makes use of the stored polarized beam with an internal polarized target. The density of a gas target is increased by a storage cell by two orders of magnitude compared to a free gas jet. Data taking begins in 1995 with measurements on polarized spin structure functions and also on semi-inclusive polarized hadron production. The inclusive physics program is in competition with experiments at CERN and SLAC. The semi-inclusive physics program promises to solve basic questions of the spin structure of matter by decomposing the spin contributions of the different quark flavors. (author) 24 figs., 3 tabs., 44 refs

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.

What can we learn from polarized structure function data?

CERN Document Server

Ball, Richard D.; Altarelli, Guido; Forte, Stefano; Ball, Richard D.; Ridolfi, Giovanni; Altarelli, Guido; Forte, Stefano

1997-04-20

We summarise the perturbative QCD analysis of the structure function data for g_1 from longitudinally polarized deep inelastic scattering from proton, deuteron and neutron targets, with particular emphasis on testing sum rules, determining helicity fractions, and extracting the strong coupling from both scaling violations and the Bjorken sum rule.

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.

Controlled cell morphology and liver-specific function of engineered primary hepatocytes by fibroblast layer cell densities.

Science.gov (United States)

Sakai, Yusuke; Koike, Makiko; Kawahara, Daisuke; Hasegawa, Hideko; Murai, Tomomi; Yamanouchi, Kosho; Soyama, Akihiko; Hidaka, Masaaki; Takatsuki, Mitsuhisa; Fujita, Fumihiko; Kuroki, Tamotsu; Eguchi, Susumu

2018-03-05

Engineered primary hepatocytes, including co-cultured hepatocyte sheets, are an attractive to basic scientific and clinical researchers because they maintain liver-specific functions, have reconstructed cell polarity, and have high transplantation efficiency. However, co-culture conditions regarding engineered primary hepatocytes were suboptimal in promoting these advantages. Here we report that the hepatocyte morphology and liver-specific function levels are controlled by the normal human diploid fibroblast (TIG-118 cell) layer cell density. Primary rat hepatocytes were plated onto TIG-118 cells, previously plated 3 days before at 1.04, 5.21, and 26.1×10 3  cells/cm 2 . Hepatocytes plated onto lower TIG-118 cell densities expanded better during the early culture period. The hepatocytes gathered as colonies and only exhibited small adhesion areas because of the pushing force from proliferating TIG-118 cells. The smaller areas of each hepatocyte result in the development of bile canaliculi. The highest density of TIG-118 cells downregulated albumin synthesis activity of hepatocytes. The hepatocytes may have undergone apoptosis associated with high TGF-β1 concentration and necrosis due to a lack of oxygen. These occurrences were supported by apoptotic chromatin condensation and high expression of both proteins HIF-1a and HIF-1b. Three types of engineered hepatocyte/fibroblast sheets comprising different TIG-118 cell densities were harvested after 4 days of hepatocyte culture and showed a complete cell sheet format without any holes. Hepatocyte morphology and liver-specific function levels are controlled by TIG-118 cell density, which helps to design better engineered hepatocytes for future applications such as in vitro cell-based assays and transplantable hepatocyte tissues. Copyright © 2018 The Society for Biotechnology, Japan. Published by Elsevier B.V. All rights reserved.

Polarization observables in the longitudinal basis for pseudo-scalar meson photoproduction using a density matrix approach

Energy Technology Data Exchange (ETDEWEB)

Biplab Dey, Michael E. McCracken, David G. Ireland, Curtis A. Meyer

2011-05-01

The complete expression for the intensity in pseudo-scalar meson photoproduction with a polarized beam, target, and recoil baryon is derived using a density matrix approach that offers great economy of notation. A Cartesian basis with spins for all particles quantized along a single direction, the longitudinal beam direction, is used for consistency and clarity in interpretation. A single spin-quantization axis for all particles enables the amplitudes to be written in a manifestly covariant fashion with simple relations to those of the well-known CGLN formalism. Possible sign discrepancies between theoretical amplitude-level expressions and experimentally measurable intensity profiles are dealt with carefully. Our motivation is to provide a coherent framework for coupled-channel partial-wave analysis of several meson photoproduction reactions, incorporating recently published and forthcoming polarization data from Jefferson Lab.

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

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

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.)

Optical polarization based logic functions (XOR or XNOR) with nonlinear Gallium nitride nanoslab.

Science.gov (United States)

Bovino, F A; Larciprete, M C; Giardina, M; Belardini, A; Centini, M; Sibilia, C; Bertolotti, M; Passaseo, A; Tasco, V

2009-10-26

We present a scheme of XOR/XNOR logic gate, based on non phase-matched noncollinear second harmonic generation from a medium of suitable crystalline symmetry, Gallium nitride. The polarization of the noncollinear generated beam is a function of the polarization of both pump beams, thus we experimentally investigated all possible polarization combinations, evidencing that only some of them are allowed and that the nonlinear interaction of optical signals behaves as a polarization based XOR. The experimental results show the peculiarity of the nonlinear optical response associated with noncollinear excitation, and are explained using the expression for the effective second order optical nonlinearity in noncollinear scheme.

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.

Experimental techniques and physics in a polarized storage ring

International Nuclear Information System (INIS)

Dueren, M.

1994-12-01

In May 1994 spin rotators were brought into operation at HERA and for the first time longitudinal electron polarization was produced in a high energy storage ring. A Compton polarimeter is used for optimization of the polarization to values of up to 70%. HERMES is a new experiment designed to study the spin structure of the nucleon by deep inelastic scattering from the proton and neutron using the longitudinally polarized electron beam at HERA and internal polarized gas targets. The density of the gas targets is increased by a storage cell by two orders of magnitude compared to a free gas jet. Data taking begins in 1995 with measurements on polarized spin structure functions and also on semi-inclusive polarized hadron production. The inclusive physics program is in competition with experiments at CERN and SLAC. The semi-inclusive physics program promises to solve basic questions of the spin structure of matter by decomposing the spin contributions of the different quark flavors. (orig.)

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...

Lunar true polar wander inferred from polar hydrogen.

Science.gov (United States)

Siegler, M A; Miller, R S; Keane, J T; Laneuville, M; Paige, D A; Matsuyama, I; Lawrence, D J; Crotts, A; Poston, M J

2016-03-24

The earliest dynamic and thermal history of the Moon is not well understood. The hydrogen content of deposits near the lunar poles may yield insight into this history, because these deposits (which are probably composed of water ice) survive only if they remain in permanent shadow. If the orientation of the Moon has changed, then the locations of the shadowed regions will also have changed. The polar hydrogen deposits have been mapped by orbiting neutron spectrometers, and their observed spatial distribution does not match the expected distribution of water ice inferred from present-day lunar temperatures. This finding is in contrast to the distribution of volatiles observed in similar thermal environments at Mercury's poles. Here we show that polar hydrogen preserves evidence that the spin axis of the Moon has shifted: the hydrogen deposits are antipodal and displaced equally from each pole along opposite longitudes. From the direction and magnitude of the inferred reorientation, and from analysis of the moments of inertia of the Moon, we hypothesize that this change in the spin axis, known as true polar wander, was caused by a low-density thermal anomaly beneath the Procellarum region. Radiogenic heating within this region resulted in the bulk of lunar mare volcanism and altered the density structure of the Moon, changing its moments of inertia. This resulted in true polar wander consistent with the observed remnant polar hydrogen. This thermal anomaly still exists and, in part, controls the current orientation of the Moon. The Procellarum region was most geologically active early in lunar history, which implies that polar wander initiated billions of years ago and that a large portion of the measured polar hydrogen is ancient, recording early delivery of water to the inner Solar System. Our hypothesis provides an explanation for the antipodal distribution of lunar polar hydrogen, and connects polar volatiles to the geologic and geophysical evolution of the Moon

QCD Analysis of Polarized Scattering Data and New Polarized Parton Distributions

International Nuclear Information System (INIS)

Bluemlein, J.; Boettcher, H.

2002-01-01

In this talk results from a new QCD analysis in Leading (LO) and Next-to-Leading (NLO) Order are presented. New parametrizations of the polarized quark and gluon densities are derived together with parametrizations of their fully correlated 1σ error bands. Furthermore the value of α s (M 2 Z ) is determined. Finally a number of low moments of the polarized parton densities are compared with results from lattice simulations. All details of the analysis are given in J. Bluemlein, H. Boettcher, Nucl. Phys. B636, 225 (2002). (author)

Density functional theory investigation of the magnetism of 1,3,5-trithia-2,4,6-triazapentalenyl

International Nuclear Information System (INIS)

Zou Weidong; Liu Zuli; Wu Minghu; Yao Kailun

2004-01-01

An accurate full-potential density-functional method is used to study the mechanism of the origin of magnetism and of the magnetic interactions in 1,3,5-trithia-2,4,6-triazapentalenyl (TTTA). The results shown that because of the spin polarization effect and the spin exchange coupling interactions of these atoms, the net spin magnetic moment is formed in the molecule and the spontaneous magnetic moments for the TTTA mainly come from N 1 , S 1 , S 2 atoms and the N 2 , N 3 and S 3 atoms give a little contribution to the magnetism. Our results also revealed that there exists ferromagnetic interaction in the intramolecular of TTTA

The tagged photon beam polarization of the jet target experiment

International Nuclear Information System (INIS)

Bianchi, N.; Muccifora, V.

1989-01-01

The applicability of the residual electron selection method to the tagging method of the jet target laboratory has been studied. With this end in view the behaviour of the polarized bremsstrahlung cross section in the range considered has been analysed, while the polarization increase by means of the RES has been evaluated. The vertical conditions of the focusing of the tagging spectrometer as a function of energy have been determined. Finally the gamma beam density and the tagging efficiency have been calculated

Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies

Energy Technology Data Exchange (ETDEWEB)

Horn, Paul R., E-mail: prhorn@berkeley.edu; Mao, Yuezhi; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu [Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, USA and Chemical Sciences Division Lawrence Berkeley National Laboratory Berkeley, California 94720 (United States)

2016-03-21

In energy decomposition analysis of Kohn-Sham density functional theory calculations, the so-called frozen (or pre-polarization) interaction energy contains contributions from permanent electrostatics, dispersion, and Pauli repulsion. The standard classical approach to separate them suffers from several well-known limitations. We introduce an alternative scheme that employs valid antisymmetric electronic wavefunctions throughout and is based on the identification of individual fragment contributions to the initial supersystem wavefunction as determined by an energetic optimality criterion. The density deformations identified with individual fragments upon formation of the initial supersystem wavefunction are analyzed along with the distance dependence of the new and classical terms for test cases that include the neon dimer, ammonia borane, water-Na{sup +}, water-Cl{sup −}, and the naphthalene dimer.

Jet cross sections in polarized photon-hadron collisions

CERN Document Server

de Florian, Daniel

1999-01-01

We present a computation of one- and two-jet cross sections in polarized photon-hadron collisions, which is accurate to next-to-leading order in QCD. Our results can be used to compute photoproduction cross sections in electron-proton scattering. To this purpose, we investigate the structure of the polarized Weizsaecker-Williams function, where we include a universal, non-logarithmic term, neglected in the literature. We construct a Monte Carlo code, within the framework of the subtraction method, and we use it to study the phenomenology of jet production in the energy range relevant to HERA. In particular, we investigate the perturbative stability of our results, and we discuss the possibility of constraining polarized parton densities of the proton and the photon using jet data.

Density functional theory study on the interactions of l-cysteine with graphene: adsorption stability and magnetism

International Nuclear Information System (INIS)

Luo, Huijuan; Li, Hejun; Fu, Qiangang; Chu, Yanhui; Cao, Xiaoyu; Sun, Can; Yuan, Xiaoyan; Liu, Lei

2013-01-01

Understanding the interactions between graphene and biomolecules is of fundamental relevance to the area of nanobiotechnology. Herein, we take l-cysteine as the probe biomolecule and investigate its adsorption on pristine graphene and B-, N-, Al-, Ni-, Ga-, Pd-doped graphene using density functional theory calculations. Three kinds of upright adsorption configurations, via unprotonated functional groups (–SH, –NH 2 , –COOH), are considered. The calculations reveal pristine graphene physically adsorbs l-cysteine. N-doped graphene shows physisorption towards the S-end and N-end l-cysteine, and chemisorption towards the O-end radical. Strong chemisorption, with site-specific preference, occurs on Al-, Ni-, Ga- and Pd-doped graphene, accompanied by severe structural changes. Spin polarization with an unusual mirror symmetry on Ni- and Pd-doped graphene is induced by chemisorption of unprotonated l-cysteine, except for O-end adsorption on Pd-doped graphene. The magnetization arises mainly from spin polarization of the C 2p z orbital, with a minor magnetism located on Ni or Pd. The influence of van der Waals forces is also evaluated. A thorough analysis of the adsorption stability and magnetism of these systems would be beneficial to facilitate applications in graphene-based biosensing, biomolecule immobilization, magnetic bio-separation and other fields in bionanotechnology. (paper)

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

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

Ground-based Polarization Remote Sensing of Atmospheric Aerosols and the Correlation between Polarization Degree and PM2.5

International Nuclear Information System (INIS)

Cheng, Chen; Zhengqiang, Li; Weizhen, Hou; Yisong, Xie; Donghui, Li; Kaitao, Li; Ying, Zhang

2014-01-01

The ground-based polarization remote sensing adds the polarization dimension information to traditional intensity detection, which provides a new method to detect atmospheric aerosols properties. In this paper, the polarization measurements achieved by a new multi-wavelength sun photometer, CE318-DP, are used for the ground-based remote sensing of atmospheric aerosols. In addition, a polarized vector radiative transfer model is introduced to simulate the DOLP (Degree Of Linear Polarization) under different sky conditions. At last, the correlative analysis between mass density of PM 2.5 and multi-wavelength and multi-angular DOLP is carried out. The result shows that DOLP has a high correlation with mass density of PM 2.5 , R 2 >0.85. As a consequence, this work provides a new method to estimate the mass density of PM 2.5 by using the comprehensive network of ground-based sun photometer

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.

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.

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.

Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT

International Nuclear Information System (INIS)

Baruah, Tunna; Garnica, Amanda; Paggen, Marina; Basurto, Luis; Zope, Rajendra R.

2016-01-01

We study the electronic structure of C 60 fullerenes functionalized with a thiophene-diketo-pyrrolopyrrole-thiophene based chromophore using density functional theory combined with large polarized basis sets. As the attached chromophore has electron donor character, the functionalization of the fullerene leads to a donor-acceptor (DA) system. We examine in detail the effect of the linker and the addition site on the electronic structure of the functionalized fullerenes. We further study the electronic structure of these DA complexes with a focus on the charge transfer excitations. Finally, we examine the interface of the functionalized fullerenes with the widely used poly(3-hexylthiophene-2,5-diyl) (P3HT) donor. Our results show that all functionalized fullerenes with an exception of the C 60 -pyrrolidine [6,6], where the pyrrolidine is attached at a [6,6] site, have larger electron affinities relative to the pristine C 60 fullerene. We also estimate the quasi-particle gap, lowest charge transfer excitation energy, and the exciton binding energies of the functionalized fullerene-P3MT model systems. Results show that the exciton binding energies in these model complexes are slightly smaller compared to a similarly prepared phenyl-C 61 -butyric acid methyl ester (PCBM)-P3MT complex.

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.

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.

Density-functional theory in one dimension for contact-interacting fermions

International Nuclear Information System (INIS)

Magyar, R.J.; Burke, K.

2004-01-01

A density-functional theory is developed for fermions in one dimension, interacting via a δ function. Such systems provide a natural testing ground for questions of principle, as the local-density approximation should be highly accurate since for this interaction type the exchange contribution to the local-density approximation is intrinsically self-interaction-free. The exact-exchange contribution to the total energy is a local functional of the density. A local-density approximation for correlation is obtained using perturbation theory and Bethe ansatz results for the one-dimensional contact-interacting uniform Fermi gas. The ground-state energies are calculated for two finite systems, the analogs of helium and of Hooke's atom. The local-density approximation is shown to be excellent as expected

Polarized bow shocks reveal features of the winds and environments of massive stars

Science.gov (United States)

Shrestha, Manisha

2018-01-01

Massive stars strongly affect their surroundings through their energetic stellar winds and deaths as supernovae. The bow shock structures created by fast-moving massive stars contain important information about the winds and ultimate fates of these stars as well as their local interstellar medium (ISM). Since bow shocks are aspherical, the light scattered in the dense shock material becomes polarized. Analyzing this polarization reveals details of the bow shock geometry as well as the composition, velocity, density, and albedo of the scattering material. With these quantities, we can constrain the properties of the stellar wind and thus the evolutionary state of the star, as well as the dust composition of the local ISM.In my dissertation research, I use a Monte Carlo radiative transfer code that I optimized to simulate the polarization signatures produced by both resolved and unresolved stellar wind bow shocks (SWBS) illuminated by a central star and by shock emission. I derive bow shock shapes and densities from published analytical calculations and smooth particle hydrodynamic (SPH) models. In the case of the analytical SWBS and electron scattering, I find that higher optical depths produce higher polarization and position angle rotations at specific viewing angles compared to theoretical predictions for low optical depths. This is due to the geometrical properties of the bow shock combined with multiple scattering effects. For dust scattering, the polarization signature is strongly affected by wavelength, dust grain properties, and viewing angle. The behavior of the polarization as a function of wavelength in these cases can distinguish among different dust models for the local ISM. In the case of SPH density structures, I investigate how the polarization changes as a function of the evolutionary phase of the SWBS. My dissertation compares these simulations with polarization data from Betelgeuse and other massive stars with bow shocks. I discuss the

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.

Spin dependent fragmentation functions for heavy flavor baryons and single heavy hyperon polarization

CERN Document Server

Goldstein, G R

2001-01-01

Spin dependent fragmentation functions for heavy flavor quarks to fragment into heavy baryons are calculated in a quark-diquark model. The production of intermediate spin 1/2 and 3/2 excited states is explicity included. $\\Lambda_b$ , $\\Lambda_c$ and $\\Xi_c$ production rate and polarization at LEP energies are calculated and, where possible, compared with experiment. A different approach, also relying on a heavy quark-diquark model, is proposed for the small momentum transfer inclusive production of polarized heavy flavor hyperons. The predicted $\\Lambda_c$ polarization is roughly in agreement with experiment.

Isgur-Wise Function and Polarization Characteristics of Λb-Baryon

International Nuclear Information System (INIS)

Ivanov, M.A.; Lyubovitskij, V.E.

1994-01-01

In connection with planned experiments devoted to investigation of semileptonic decays of beauty baryons Isgur-Wise function and polarization characteristics of Λ b baryon are calculated in the framework of diquark model with taking into account of infrared behaviour of heavy quark. (author). 4 figs., 3 tabs

Stanford polarized atomic beam target

International Nuclear Information System (INIS)

Mavis, D.G.; Dunham, J.S.; Hugg, J.W.; Glavish, H.F.

1976-01-01

A polarized atomic beam source was used to produce an atomic hydrogen beam which was in turn used as a polarized proton target. A target density of 2 x 10'' atoms/cm 3 and a target polarization of 0.37 without the use of rf transitions were measured. These measurements indicate that a number of experiments are currently feasible with a variety of polarized target beams

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

Convergence of environment polarization effects in multiscale modeling of excitation energies

DEFF Research Database (Denmark)

Beerepoot, Maarten; Steindal, Arnfinn Hykkerud; Ruud, Kenneth

2014-01-01

We present a systematic investigation of the influence of polarization effects from a surrounding medium on the excitation energies of a chromophore. We use a combined molecular dynamics and polarizable embedding time-dependent density functional theory (PE-TD-DFT) approach for chromophores in pr...

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...

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...

Spin effects in the screening and Auger neutralization of He+ ions in a spin-polarized electron gas

International Nuclear Information System (INIS)

Alducin, M.; Diez Muino, R.; Juaristi, J.I.

2005-01-01

The screening of a He + ion embedded in a free electron gas is studied for different spin-polarizations of the medium. Density functional theory and the local spin density approximation are used to calculate the induced electronic density for each spin orientation, i.e. parallel or antiparallel to the spin of the electron bound to the ion. Since both the He + ion and the electron gas are spin-polarized, we analyze in detail the spin state of the screening cloud for the two different possibilities: the spin of the bound electron can be parallel to either the majority spin or the minority spin in the medium. Finally, the spin-dependent Kohn-Sham orbitals are used to calculate the Auger neutralization rate of the He + ion. The polarization of the Auger excited electron is influenced by the spin-polarization of the medium. The results are discussed in terms of the spin-dependent screening and the indistinguishability of electrons with the same spin state

Spin polarization and magnetization of conduction-band dilute-magnetic-semiconductor quantum wells with non-step-like density of states

International Nuclear Information System (INIS)

Simserides, Constantinos

2005-01-01

We study the magnetization, M, and the spin polarization, ζ, of n-doped non-magnetic-semiconductor (NMS)/narrow to wide dilute-magnetic-semiconductor (DMS)/n-doped NMS quantum wells, as a function of the temperature, T, and the in-plane magnetic field, B. Under such conditions the density of states (DOS) deviates from the occasionally stereotypic step-like form, both quantitatively and qualitatively. The DOS modification causes an impressive fluctuation of M in cases of vigorous competition between spatial and magnetic confinement. At low T, the enhanced electron spin-splitting, U oσ , acquires its bigger value. At higher T, U oσ decreases, augmenting the influence of the spin-up electrons. Increasing B, U oσ increases and accordingly electrons populate spin-down subbands while they abandon spin-up subbands. Furthermore, due to the DOS modification, all energetically higher subbands become gradually depopulated

Polarization study of non-resonant X-ray magnetic scattering from spin-density-wave modulation in chromium

International Nuclear Information System (INIS)

Ohsumi, Hiroyuki; Takata, Masaki

2007-01-01

We present a polarization study of non-resonant X-ray magnetic scattering in pure chromium. Satellite reflections are observed at +/-Q and +/-2Q, where Q is the modulation wave vector of an itinerant spin-density-wave. The first and second harmonics are confirmed to have magnetic and charge origin, respectively, by means of polarimetry without using an analyzer crystal. This alternative technique eliminates intolerable intensity loss at an analyzer by utilizing the sample crystal also as an analyzer crystal

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.

Radiochromic film and polarization effects

International Nuclear Information System (INIS)

Yu, P.K.N.; Cheung, T.; Butson, M.J.; Cancer Services, Wollongong, NSW; Inwood, D.

2004-01-01

Full text: A new high sensitivity radiochromic film has been tested for its polarization properties. Gafchromic HS film has been shown to produce a relatively small (less than 3%) variation in measured optical density measured at 660nm wavelength when the light source is fully linear polarized and the film is rotated through 360 deg angle. Similar variations are seen when the detector is linearly polarized. If both light source and detector is linearly polarised variations in measured optical density can reach 15% when the film is rotated through 360 deg angle. This seems to be due to a phase shift in polarised light caused by the radiochromic film resulting in the polarised light source becoming out of phase with the polarised detector. Gafchromic HS radiochromic film produces a minimal polarization response with varying angle of rotation however we recommend that a polarization test be performed on a densitometry system to establish the extent of its polarization properties before accuracy dosimetry is performed with radiochromic HS film. Copyright (2004) Australasian College of Physical Scientists and Engineers in Medicine

The heat current density correlation function: sum rules and thermal conductivity

International Nuclear Information System (INIS)

Singh, Shaminder; Tankeshwar, K; Pathak, K N; Ranganathan, S

2006-01-01

Expressions for the second and fourth sum rules of the heat current density correlation function have been derived in an appropriate ensemble. The thermal conductivity of Lennard-Jones fluids has been calculated using these sum rules for the heat current density correlation function and the Gaussian form of the memory function. It is found that the results obtained for the thermal conductivity are in good agreement with the molecular dynamics simulation results over a wide range of densities and temperatures. Earlier results obtained using the energy current density correlation function are also discussed

The heat current density correlation function: sum rules and thermal conductivity

Energy Technology Data Exchange (ETDEWEB)

Singh, Shaminder [Department of Physics, Panjab University, Chandigarh-160 014 (India); Tankeshwar, K [Department of Physics, Panjab University, Chandigarh-160 014 (India); Pathak, K N [Department of Physics, Panjab University, Chandigarh-160 014 (India); Ranganathan, S [Department of Physics, Royal Military College, Kingston, ON, K7K 7B4 (Canada)

2006-02-01

Expressions for the second and fourth sum rules of the heat current density correlation function have been derived in an appropriate ensemble. The thermal conductivity of Lennard-Jones fluids has been calculated using these sum rules for the heat current density correlation function and the Gaussian form of the memory function. It is found that the results obtained for the thermal conductivity are in good agreement with the molecular dynamics simulation results over a wide range of densities and temperatures. Earlier results obtained using the energy current density correlation function are also discussed.

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.

Evolution with Composition of the d-Band Density of States at the Fermi Level in Highly Spin Polarized Co1-xFexS2

Science.gov (United States)

Kuhns, P. L.; Hoch, M. J. R.; Reyes, A. P.; Moulton, W. G.; Wang, L.; Leighton, C.

2006-04-01

Highly spin polarized (SP) and half-metallic ferromagnetic systems are of considerable current interest and of potential importance for spintronic applications. Recent work has demonstrated that Co1-xFexS2 is a highly polarized ferromagnet (FM) where the spin polarization can be tuned by alloy composition. Using Co59 FM-NMR as a probe, we have measured the low-temperature spin relaxation in this system in magnetic fields from 0 to 1.0 T for 0≤x≤0.3. The Co59 spin-lattice relaxation rates follow a linear T dependence. Analysis of the data, using expressions for a FM system, permits information to be obtained on the d-band density of states at the Fermi level. The results are compared with independent density of states values inferred from electronic specific heat measurements and band structure calculations. It is shown that FM-NMR can be an important method for investigating highly SP systems.

Spin-Polarized Tunneling through Chemical Vapor Deposited Multilayer Molybdenum Disulfide.

Science.gov (United States)

Dankert, André; Pashaei, Parham; Kamalakar, M Venkata; Gaur, Anand P S; Sahoo, Satyaprakash; Rungger, Ivan; Narayan, Awadhesh; Dolui, Kapildeb; Hoque, Md Anamul; Patel, Ram Shanker; de Jong, Michel P; Katiyar, Ram S; Sanvito, Stefano; Dash, Saroj P

2017-06-27

The two-dimensional (2D) semiconductor molybdenum disulfide (MoS 2 ) has attracted widespread attention for its extraordinary electrical-, optical-, spin-, and valley-related properties. Here, we report on spin-polarized tunneling through chemical vapor deposited multilayer MoS 2 (∼7 nm) at room temperature in a vertically fabricated spin-valve device. A tunnel magnetoresistance (TMR) of 0.5-2% has been observed, corresponding to spin polarization of 5-10% in the measured temperature range of 300-75 K. First-principles calculations for ideal junctions result in a TMR up to 8% and a spin polarization of 26%. The detailed measurements at different temperature, bias voltages, and density functional theory calculations provide information about spin transport mechanisms in vertical multilayer MoS 2 spin-valve devices. These findings form a platform for exploring spin functionalities in 2D semiconductors and understanding the basic phenomena that control their performance.

Laser driven source of spin polarized atomic deuterium and hydrogen

International Nuclear Information System (INIS)

Poelker, M.; Coulter, K.P.; Holt, R.J.

1993-01-01

Optical pumping of potassium atoms in the presence of a high magnetic field followed by spin exchange collisions with deuterium (hydrogen) is shown to yield a high flux of spin polarized atomic deuterium (hydrogen). The performance of the laser driven source has been characterized as a function of deuterium (hydrogen) flow rate, potassium density, pump laser power, and magnetic field. Under appropriate conditions, the authors have observed deuterium atomic polarization as high as 75% at a flow rate 4.2x10 17 atoms/second. Preliminary results suggest that high nuclear polarizations are obtained in the absence of weak field rf transitions as a result of a spin temperature distribution that evolves through frequent H-H (D-D) collisions

Ultrasonic density detector for vessel and reactor core two-phase flow measurements

International Nuclear Information System (INIS)

Arave, A.E.

1979-01-01

A local ultrasonic density (LUD) detector has been developed by EG and G Idaho, Inc., at the Idaho National Engineering Laboratory for the Loss-of-Fluid Test (LOFT) reactor vessel and core two-phase flow density measurements. The principle of operating the sensor is the change in propagation time of a torsional ultrasonic wave in a metal transmission line as a function of the density of the surrounding media. A theoretical physics model is presented which represents the total propagation time as a function of the sensor modulus of elasticity and polar moment of inertia

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.

Lattice-polarity-driven epitaxy of hexagonal semiconductor nanowires

KAUST Repository

Wang, Ping

2015-12-22

Lattice-polarity-driven epitaxy of hexagonal semiconductor nanowires (NWs) is demonstrated on InN NWs. In-polarity InN NWs form typical hexagonal structure with pyramidal growth front, whereas N-polarity InN NWs slowly turn to the shape of hexagonal pyramid and then convert to an inverted pyramid growth, forming diagonal pyramids with flat surfaces and finally coalescence with each other. This contrary growth behavior driven by lattice-polarity is most likely due to the relatively lower growth rate of the (0001 ̅) plane, which results from the fact that the diffusion barriers of In and N adatoms on the (0001) plane (0.18 and 1.0 eV, respectively) are about two-fold larger in magnitude than those on the (0001 ̅) plane (0.07 and 0.52 eV), as calculated by first-principles density functional theory (DFT). The formation of diagonal pyramids for the N-polarity hexagonal NWs affords a novel way to locate quantum dot in the kink position, suggesting a new recipe for the fabrication of dot-based devices.

Identifying the distinct features of geometric structures for hole trapping to generate radicals on rutile TiO₂(110) in photooxidation using density functional theory calculations with hybrid functional.

Science.gov (United States)

Wang, Dong; Wang, Haifeng; Hu, P

2015-01-21

Using density functional theory calculations with HSE 06 functional, we obtained the structures of spin-polarized radicals on rutile TiO2(110), which is crucial to understand the photooxidation at the atomic level, and further calculate the thermodynamic stabilities of these radicals. By analyzing the results, we identify the structural features for hole trapping in the system, and reveal the mutual effects among the geometric structures, the energy levels of trapped hole states and their hole trapping capacities. Furthermore, the results from HSE 06 functional are compared to those from DFT + U and the stability trend of radicals against the number of slabs is tested. The effect of trapped holes on two important steps of the oxygen evolution reaction, i.e. water dissociation and the oxygen removal, is investigated and discussed.

Electron emission in the Auger neutralization of a spin-polarized He+ ion embedded in a free electron gas

International Nuclear Information System (INIS)

Juaristi, J.I.; Alducin, M.; Diez Muino, R.; Roesler, M.

2005-01-01

Results are presented for the energy distribution and spin polarization of the electrons excited during the Auger neutralization of a spin polarized He + ion embedded in a paramagnetic free electron gas. The screening of the He + ion is calculated using density functional theory within the local spin density approximation. The Auger rates, the energy distribution and the spin polarization of the excited electrons are obtained using the Fermi golden rule. The transport of the electrons is calculated within the Boltzmann transport equation formalism. The spin-polarization of the initially excited electrons is very high (>70%) and parallel to that of the electron bound to the He + ion. Nevertheless, the emitted electrons show a much lower degree of polarization, mainly in the low energy range, due to the creation of the unpolarized cascade of secondaries in the transport process

Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization Error.

Science.gov (United States)

Bao, Junwei Lucas; Wang, Ying; He, Xiao; Gagliardi, Laura; Truhlar, Donald G

2017-11-16

Delocalization error has been singled out by Yang and co-workers as the dominant error in Kohn-Sham density functional theory (KS-DFT) with conventional approximate functionals. In this Letter, by computing the vertical first ionization energy for well separated He clusters, we show that multiconfiguration pair-density functional theory (MC-PDFT) is free from delocalization error. To put MC-PDFT in perspective, we also compare it with some Kohn-Sham density functionals, including both traditional and modern functionals. Whereas large delocalization errors are almost universal in KS-DFT (the only exception being the very recent corrected functionals of Yang and co-workers), delocalization error is removed by MC-PDFT, which bodes well for its future as a step forward from KS-DFT.

Polarization response functions and the (/rvec e/,e'/rvec p/) reaction

International Nuclear Information System (INIS)

Picklesimer, A.; Van Orden, J.W.

1988-01-01

The first comprehensive study of the full set of eighteen response functions relevant to the (/rvec e/,e'/rvec p/) reaction is presented. Benchmark analytical features and limiting cases of the response functions are described. Numerical predictions contrasting nonrelativistic and relativistic (Dirac) dynamics and on- and off- shell final state interaction effects are presented. Basic physical characteristics and dependences of the response functions are identified. The outlook for future experimental studies of the (/rvec e/,e'/rvec p/) polarization response functions is discussed. 56 refs., 5 figs., 1 tab

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...

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.

Metasurface for multi-channel terahertz beam splitters and polarization rotators

Science.gov (United States)

Zang, XiaoFei; Gong, HanHong; Li, Zhen; Xie, JingYa; Cheng, QingQing; Chen, Lin; Shkurinov, Alexander P.; Zhu, YiMing; Zhuang, SongLin

2018-04-01

Terahertz beam splitters and polarization rotators are two typical devices with wide applications ranging from terahertz communication to system integration. However, they are faced with severe challenges in manipulating THz waves in multiple channels, which is desirable for system integration and device miniaturization. Here, we propose a method to design ultra-thin multi-channel THz beam splitters and polarization rotators simultaneously. The reflected beams are divided into four beams with nearly the same density under illumination of linear-polarized THz waves, while the polarization of reflected beams in each channel is modulated with a rotation angle or invariable with respect to the incident THz waves, leading to the multi-channel polarization rotator (multiple polarization rotation in the reflective channels) and beam splitter, respectively. Reflective metasurfaces, created by patterning metal-rods with different orientations on a polyimide film, were fabricated and measured to demonstrate these characteristics. The proposed approach provides an efficient way of controlling polarization of THz waves in various channels, which significantly simplifies THz functional devices and the experimental system.

Influence of Pauli principle and polarization on 16O + 16O interaction potential

International Nuclear Information System (INIS)

Nesterov, V.A.

2012-01-01

In the work have studied the dependence of the interaction potential on taking into account the Pauli principle as well as monopole and quadrupole polarization within approaches based on the energy-density formalism and two-center shell model wave functions for 16 O + 16 O system. In the adiabatic approximation it is shown that the contribution of the Pauli principle and polarization in colliding nuclei radically changes the behavior of interaction potential

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)

Nonlocal exchange and kinetic-energy density functionals for electronic systems

International Nuclear Information System (INIS)

Glossman, M.D.; Rubio, A.; Balbas, L.C.; Alonso, J.A.

1992-01-01

The nonlocal weighted density approximation (WDA) to the exchange and kinetic-energy functionals of many electron systems proposed several years ago by Alonso and Girifalco is used to compute, within the framework of density functional theory, the ground-state electronic density and total energy of noble gas atoms and of neutral jellium-like sodium clusters containing up to 500 atoms. These results are compared with analogous calculations using the well known Thomas-Fermi-Weizsacker-Dirac (TFWD) approximations for the kinetic (TFW) and exchange (D) energy density functionals. An outstanding improvement of the total and exchange energies, of the density at the nucleus and of the expectation values is obtained for atoms within the WDA scheme. For sodium clusters the authors notice a sizeable contribution of the nonlocal effects to the total energy and to the density profiles. In the limit of very large clusters these effects should affect the surface energy of the bulk metal

Scattering with polarized neutrons

International Nuclear Information System (INIS)

Schweizer, J.

2007-01-01

In the history of neutron scattering, it was shown very soon that the use of polarized neutron beams brings much more information than usual scattering with unpolarized neutrons. We shall develop here the different scattering methods that imply polarized neutrons: 1) polarized beams without polarization analysis, the flipping ratio method; 2) polarized beams with a uniaxial polarization analysis; 3) polarized beams with a spherical polarization analysis. For all these scattering methods, we shall give examples of the physical problems which can been solved by these methods, particularly in the field of magnetism: investigation of complex magnetic structures, investigation of spin or magnetization densities in metals, insulators and molecular compounds, separation of magnetic and nuclear scattering, investigation of magnetic properties of liquids and amorphous materials and even, for non magnetic material, separation between coherent and incoherent scattering. (author)

Off-diagonal helicity density matrix elements for vector mesons produced in polarized e+e- processes

International Nuclear Information System (INIS)

Anselmino, M.; Murgia, F.; Quintairos, P.

1999-04-01

Final state q q-bar interactions give origin to non zero values of the off-diagonal element ρ 1,-1 of the helicity density matrix of vector mesons produced in e + e - annihilations, as confirmed by recent OPAL data on φ, D * and K * 's. New predictions are given for ρ 1,-1 of several mesons produced at large x E and small p T - i.e. collinear with the parent jet - in the annihilation of polarized 3 + and 3 - , the results depend strongly on the elementary dynamics and allow further non trivial tests of the standard model. (author)

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.

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...

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)

Spin-polarized electron gas in Co2MSi/SrTiO3(M= Ti, V, Cr, Mn, and Fe) heterostructures

KAUST Repository

Nazir, S.; Schwingenschlö gl, Udo

2016-01-01

Spin-polarized density functional theory is used to study the TiO2 terminated interfaces between the magnetic Heusler alloys Co2Si (M = Ti, V, Cr, Mn, and Fe) and the non-polar band insulator SrTiO3. The structural relaxation at the interface turns

Experimental determination of spin-dependent electron density by joint refinement of X-ray and polarized neutron diffraction data.

Science.gov (United States)

Deutsch, Maxime; Claiser, Nicolas; Pillet, Sébastien; Chumakov, Yurii; Becker, Pierre; Gillet, Jean Michel; Gillon, Béatrice; Lecomte, Claude; Souhassou, Mohamed

2012-11-01

New crystallographic tools were developed to access a more precise description of the spin-dependent electron density of magnetic crystals. The method combines experimental information coming from high-resolution X-ray diffraction (XRD) and polarized neutron diffraction (PND) in a unified model. A new algorithm that allows for a simultaneous refinement of the charge- and spin-density parameters against XRD and PND data is described. The resulting software MOLLYNX is based on the well known Hansen-Coppens multipolar model, and makes it possible to differentiate the electron spins. This algorithm is validated and demonstrated with a molecular crystal formed by a bimetallic chain, MnCu(pba)(H(2)O)(3)·2H(2)O, for which XRD and PND data are available. The joint refinement provides a more detailed description of the spin density than the refinement from PND data alone.

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.

Measuring political polarization: Twitter shows the two sides of Venezuela

Science.gov (United States)

Morales, A. J.; Borondo, J.; Losada, J. C.; Benito, R. M.

2015-03-01

We say that a population is perfectly polarized when divided in two groups of the same size and opposite opinions. In this paper, we propose a methodology to study and measure the emergence of polarization from social interactions. We begin by proposing a model to estimate opinions in which a minority of influential individuals propagate their opinions through a social network. The result of the model is an opinion probability density function. Next, we propose an index to quantify the extent to which the resulting distribution is polarized. Finally, we apply the proposed methodology to a Twitter conversation about the late Venezuelan president, Hugo Chávez, finding a good agreement between our results and offline data. Hence, we show that our methodology can detect different degrees of polarization, depending on the structure of the network.

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

Spin-polarized hydrogen, deuterium, and tritium : I

International Nuclear Information System (INIS)

Haugen, M.; Ostgaard, E.

1989-01-01

The ground-state energy of spin-polarized hydrogen, deuterium and tritium is calculated by means of a modified variational lowest order constrained-variation method, and the calculations are done for five different two-body potentials. Spin-polarized H is not self-bound according to our theoretical results for the ground-state binding energy. For spin-polarized D, however, we obtain theoretical results for the ground-state binding energy per particle from -0.4 K at an equilibrium particle density of 0.25 σ -3 or a molar volume of 121 cm 3 /mol to +0.32 K at an equilibrium particle density of 0.21 σ -3 or a molar volume of 142 cm 3 /mol, where σ = 3.69 A (1A = 10 -10 m). It is, therefore, not clear whether spin-polarized deuterium should be self-bound or not. For spin-polarized T, we obtain theoretical results for the ground-state binding energy per particle from -4.73 K at an equilibrium particle density of 0.41 σ -3 or a molar volume of 74 cm 3 /mol to -1.21 K at an equilibrium particle density of 0.28 σ -3 or a molar volume of 109 cm 3 /mol. (Author) 27 refs., 9 figs., tab

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.

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.

A density functional theory study of the TMG adsorption on the GaN surface

Energy Technology Data Exchange (ETDEWEB)

Ptasinska, Maria; Soltys, Jakub; Piechota, Jacek [Interdisciplinary Centre for Materials Modelling, University of Warsaw, ul. Pawinskiego 5a, 02-106 Warszawa (Poland); Krukowski, Stanislaw [Interdisciplinary Centre for Materials Modelling, University of Warsaw, ul. Pawinskiego 5a, 02-106 Warszawa (Poland); Institute of High Pressure Physics, Polish Academy of Sciences, ul. Sokolowska 29/37, 01-142 Warsaw (Poland)

2011-07-01

TMG (trimetylogallium) and NH{sub 3} (ammonia) are widely used reactants in the metal organic chemical vapor deposition (MOCVD) technique used in the growth of the GaN thin films. We have recently examined theoretically, with the help of the density functional theory (DFT), TMG adsorption on the GaN(0001) surface in order to study formation of bonds between Ga and N. Dangling bonds on the GaN(0001) surface were saturated with the hydrogen atoms. The slab polarization, which is due to the dangling bonds present on the GaN(0001) surface, and energy of the system in the vicinity of TMG was computed for different distances between the surface atoms and TMG. We also studied TMG diffusion on the GaN surface. As a result, the energy path for diffusion from Top N to Hollow was obtained.

Polarization dynamics and polarization time of random three-dimensional electromagnetic fields

International Nuclear Information System (INIS)

Voipio, Timo; Setaelae, Tero; Shevchenko, Andriy; Friberg, Ari T.

2010-01-01

We investigate the polarization dynamics of random, stationary three-dimensional (3D) electromagnetic fields. For analyzing the time evolution of the instantaneous polarization state, two intensity-normalized polarization autocorrelation functions are introduced, one based on a geometric approach with the Poincare vectors and the other on energy considerations with the Jones vectors. Both approaches lead to the same conclusions on the rate and strength of the polarization dynamics and enable the definition of a polarization time over which the state of polarization remains essentially unchanged. For fields obeying Gaussian statistics, the two correlation functions are shown to be expressible in terms of quantities characterizing partial 3D polarization and electromagnetic coherence. The 3D degree of polarization is found to have the same meaning in the 3D polarization dynamics as the usual two-dimensional (2D) degree of polarization does with planar fields. The formalism is demonstrated with several examples, and it is expected to be useful in applications dealing with polarization fluctuations of 3D light.

A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion

DEFF Research Database (Denmark)

Cukras, Janusz; Kauczor, Joanna; Norman, Patrick

2016-01-01

A computational protocol for magneto-chiral dichroism and magneto-chiral birefringence dispersion is presented within the framework of damped response theory, also known as complex polarization propagator theory, at the level of time-dependent Hartree–Fock and time-dependent density functional th...

Correlation effects on spin-polarized electron-hole quantum bilayer

Energy Technology Data Exchange (ETDEWEB)

Saini, L. K., E-mail: drlalitsaini75@gmail.com; Sharma, R. O., E-mail: sharmarajesh0387@gmail.com [Department of Applied Physics, S. V. National Institute of Technology, Surat – 395 007 (India); Nayak, Mukesh G. [Department of Physics, Silvassa College (Silvassa Institute of Higher Learning), Silvassa 396 230 (India)

2016-05-06

We present a numerical calculation for the intra- and interlayer pair-correlation functions, g{sub ll’}(r), of spin-polarized electron-hole quantum bilayers at zero temperature. The calculations of g{sub ll’}(r) are performed by including electron correlations within the dynamical version of the self-consistent mean-field approximation of Singwi, Tosi, Land and Sjölander (qSTLS). Our study reveals that the critical layer density decreases (increases) due to the inclusion of finite width (mass-asymmetry) effect during the phase-transition from charge-density wave to Wigner crystal ground-state by yielding the pronounced oscillatory behavior ing{sub ll}(r). The results are compared with recent findings of spin-polarized electron-hole quantum bilayers with mass-symmetry and zero width effects. To highlight the importance of dynamical character of correlations, we have also compared our results with the STLS results.

Polar catastrophe at the MgO(100)/SnO2(110) interface

KAUST Repository

Albar, Arwa

2016-11-14

First principles calculations, based on density functional theory, are used to investigate the structural and electronic properties of the epitaxial MgO(100)/SnO2(110) interface of wide band gap insulators. Depending on the interface termination, nonmagnetic metallic and half-metallic interface states are observed. The formation of these states is explained by a polar catastrophe model for nonpolar-polar interfaces. Strong lattice distortions and buckling develop in SnO2, which influence the interface properties as the charge discontinuity is partially screened. Already a single unit cell of SnO2 is sufficient to drive the polar catastrophe scenario. © 2016 The Royal Society of Chemistry.

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...

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)

Understanding Residential Polarization in a Globalizing City

Directory of Open Access Journals (Sweden)

Ibrahim Rotimi Aliu

2013-12-01

Full Text Available This study examines the spatial polarization that characterizes the dwellings in the African leading megacity of Lagos. Data were collected through an extensive housing survey carried out on 1,485 household residences in 56 wards within 12 administrative units in Lagos megacity. The spatial dimension of residential density in the city generates three unique residential patterns which are low residential density (LRD, medium residential density (MRD, and high residential density (HRD areas. Descriptive and multivariate inferential statistics were used to render explanations for the spatial variations in the residential quality variables in the study area. Findings indicated that a clear difference exists in the residential quality within the three residential density areas of Lagos. High correlations exist among the residential quality indicators and housing type. The principal component analysis shows that residential polarizations that occur in the LRD, MRD, and HRD are based on the location, dwelling facility, interior and exterior quality, neighborhood integrity, social bond, barrier to entry, and security. The practical implications of residential polarizations along the residential density areas are explicitly expressed.

Exciton distribution function and secondary radiation in polar semiconductors

International Nuclear Information System (INIS)

Trallero Giner, C.; Sotolongo Costa, O.

1985-07-01

An explicit non-equilibrium distribution function for excitons in the ground state n=1 in the case when the fundamental interaction is with acoustical phonons is calculated for polar semiconductors. Using it, a general expression for the secondary radiation cross-section (valid for Raman, hot and thermalized luminescence processes), is obtained. The results are applied to explain the temperature dependence of the 1LO and 2LO luminescence lines half-width in CdS single crystals. The relative contributions of 3LO Raman and luminescence intensities and the variation of the secondary emission spectrum as function of exciton life-time are studied. Comparison with experimental results yields quantitative agreement. (author)

Ionic polarization

International Nuclear Information System (INIS)

Mahan, G.D.

1992-01-01

Ferroelectricity occurs in many different kinds of materials. Many of the technologically important solids, which are ferroelectric, can be classified as ionic. Any microscopic theory of ferroelectricity must contain a description of local polarization forces. We have collaborated in the development of a theory of ionic polarization which is quite successful. Its basic assumption is that the polarization is derived from the properties of the individual ions. We have applied this theory successfully to diverse subjects as linear and nonlinear optical response, phonon dispersion, and piezoelectricity. We have developed numerical methods using the local Density approximation to calculate the multipole polarizabilities of ions when subject to various fields. We have also developed methods of calculating the nonlinear hyperpolarizability, and showed that it can be used to explain light scattering experiments. This paper elaborates on this polarization theory

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.

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...

Individual effects of seasonal changes, visitor density, and concurrent bear behavior on stereotypical behaviors in captive polar bears (Ursus maritimus).

Science.gov (United States)

Kelly, Krista R; Harrison, Michelle L; Size, Daniele D; MacDonald, Suzanne E

2015-01-01

Stereotypical behaviors in captive polar bears (Ursus maritimus) can be detrimental to their welfare. These behaviors can be reduced through enrichment programs but are often not completely eliminated, so identifying potential triggers is important. The present study investigated the influences of seasonal changes, visitor density, and concurrent bear activity on stereotypical behaviors exhibited by 3 captive polar bears at the Toronto Zoo. All bears exhibited these behaviors; however, individual differences were found in duration and form. The male exhibited less stereotypical behavior during spring, and the females exhibited less stereotypical behavior during winter. An increase in visitor density was associated with more stereotypical behavior in 1 female but less stereotypical behavior in the other 2 bears. All bears engaged in more stereotypical behaviors when the other bears were inactive, and 1 female engaged in more stereotypical behaviors when the other bears were out of sight. Further, when conspecifics were active, all bears engaged in less stereotypical behaviors. Given the variability among individual bears, future enrichment programs must be tailored to the needs of individuals to maximize efficacy.

A density-dependent switch drives stochastic clustering and polarization of signaling molecules.

Directory of Open Access Journals (Sweden)

Alexandra Jilkine

2011-11-01

Full Text Available Positive feedback plays a key role in the ability of signaling molecules to form highly localized clusters in the membrane or cytosol of cells. Such clustering can occur in the absence of localizing mechanisms such as pre-existing spatial cues, diffusional barriers, or molecular cross-linking. What prevents positive feedback from amplifying inevitable biological noise when an un-clustered "off" state is desired? And, what limits the spread of clusters when an "on" state is desired? Here, we show that a minimal positive feedback circuit provides the general principle for both suppressing and amplifying noise: below a critical density of signaling molecules, clustering switches off; above this threshold, highly localized clusters are recurrently generated. Clustering occurs only in the stochastic regime, suggesting that finite sizes of molecular populations cannot be ignored in signal transduction networks. The emergence of a dominant cluster for finite numbers of molecules is partly a phenomenon of random sampling, analogous to the fixation or loss of neutral mutations in finite populations. We refer to our model as the "neutral drift polarity model." Regulating the density of signaling molecules provides a simple mechanism for a positive feedback circuit to robustly switch between clustered and un-clustered states. The intrinsic ability of positive feedback both to create and suppress clustering is a general mechanism that could operate within diverse biological networks to create dynamic spatial organization.

Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory.

Science.gov (United States)

Sharma, S; Gross, E K U; Sanna, A; Dewhurst, J K

2018-03-13

Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: E xc [ρ, m]. However, it is also correct to define the functional in terms of the curl of m for physical external fields: E xc [ρ,∇ × m]. The exchange-correlation magnetic field, B xc , then becomes source-free. We study this variation of the theory by uniquely removing the source term from local and generalized gradient approximations to the functional. By doing so, the total Kohn-Sham moments are improved for a wide range of materials for both functionals. Significantly, the moments for the pnictides are now in good agreement with experiment. This source-free method is simple to implement in all existing density functional theory codes.

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) ...

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...

Application of the Ursell-Mayer method in the theory of spin-polarized atomic hydrogen

International Nuclear Information System (INIS)

Kilic, S.; Radelja, T.

1981-01-01

Employing the Ursell-Mayer method and Ljolje semi-free gas model analytic relations describing ground state properties (energy, pressure, compressibility, sound velocity, radial distribution function and one-particle density matrix) of spin-polarized atomic hydrogen were derived. The expressions are valid up to density 2 10 26 atoms/m 3 . It was found out that at density of 2 10 26 atoms/m 3 the condensation of particle in momentum space is 88% (at absolute zero). (orig.)

Novel function of lecithin-cholesterol acyltransferase. Hydrolysis of oxidized polar phospholipids generated during lipoprotein oxidation.

Science.gov (United States)

Goyal, J; Wang, K; Liu, M; Subbaiah, P V

1997-06-27

Although the major function of lecithin-cholesterol acyltransferase (LCAT) is cholesterol esterification, our previous studies showed that it can also hydrolyze platelet-activating factor (PAF). Because of the structural similarities between PAF and the truncated phosphatidylcholines (polar PCs) generated during lipoprotein oxidation, we investigated the possibility that LCAT may also hydrolyze polar PCs to lyso-PC during the oxidation of plasma. PAF acetylhydrolase (PAF-AH), which is known to hydrolyze polar PCs in human plasma, was completely inhibited by 0.2 mM p-aminoethyl benzenesulfonyl fluoride (Pefabloc), a new serine esterase inhibitor, which had no effect on LCAT at this concentration. On the other hand, 1 mM diisopropylfluorophosphate (DFP) completely inhibited LCAT but had no effect on PAF-AH. Polar PC accumulation during the oxidation of plasma increased by 44% in the presence of 0.2 mM Pefabloc and by 30% in the presence of 1 mM DFP. The formation of lyso-PC was concomitantly inhibited by both of the inhibitors. The combination of the two inhibitors resulted in the maximum accumulation of polar PCs, suggesting that both PAF-AH and LCAT are involved in their breakdown. Oxidation of chicken plasma, which has no PAF-AH activity, also resulted in the formation of lyso-PC from the hydrolysis of polar PC, which was inhibited by DFP. Polar PCs, either isolated from oxidized plasma or by oxidation of labeled synthetic PCs, were hydrolyzed by purified LCAT, which had no detectable PAF-AH activity. These results demonstrate a novel function for LCAT in the detoxification of polar PCs generated during lipoprotein oxidation, especially when the PAF-AH is absent or inactivated.

Polarized triple-collinear splitting functions at NLO for processes with photons

International Nuclear Information System (INIS)

Sborlini, Germán F.R.; Florian, Daniel de; Rodrigo, Germán

2015-01-01

We compute the polarized splitting functions in the triple collinear limit at next-to-leading order accuracy (NLO) in the strong coupling α_S, for the splitting processes γ→qq-barγ, γ→qq-barg and g→qq-barγ. The divergent structure of each splitting function was compared to the predicted behaviour according to Catani’s formula. The results obtained in this paper are compatible with the unpolarized splitting functions computed in a previous article. Explicit results for NLO corrections are presented in the context of conventional dimensional regularization (CDR).

Polarized triple-collinear splitting functions at NLO for processes with photons

Energy Technology Data Exchange (ETDEWEB)

Sborlini, Germán F.R. [Departamento de Física and IFIBA, FCEyN, Universidad de Buenos Aires (1428) Pabellón 1 Ciudad Universitaria, Capital Federal (Argentina); Instituto de Física Corpuscular, Universitat de València,Consejo Superior de Investigaciones Científicas,Parc Científic, E-46980 Paterna, Valencia (Spain); Florian, Daniel de [Departamento de Física and IFIBA, FCEyN, Universidad de Buenos Aires (1428) Pabellón 1 Ciudad Universitaria, Capital Federal (Argentina); Rodrigo, Germán [Instituto de Física Corpuscular, Universitat de València,Consejo Superior de Investigaciones Científicas,Parc Científic, E-46980 Paterna, Valencia (Spain)

2015-03-04

We compute the polarized splitting functions in the triple collinear limit at next-to-leading order accuracy (NLO) in the strong coupling α{sub S}, for the splitting processes γ→qq-barγ, γ→qq-barg and g→qq-barγ. The divergent structure of each splitting function was compared to the predicted behaviour according to Catani’s formula. The results obtained in this paper are compatible with the unpolarized splitting functions computed in a previous article. Explicit results for NLO corrections are presented in the context of conventional dimensional regularization (CDR).

Neutron polarization in polarized 3He targets

International Nuclear Information System (INIS)

Friar, J.L.; Gibson, B.F.; Payne, G.L.; Bernstein, A.M.; Chupp, T.E.

1990-01-01

Simple formulas for the neutron and proton polarizations in polarized 3 He targets are derived assuming (1) quasielastic final states; (2) no final-state interactions; (3) no meson-exchange currents; (4) large momentum transfers; (5) factorizability of 3 He SU(4) response-function components. Numerical results from a wide variety of bound-state solutions of the Faddeev equations are presented. It is found that this simple model predicts the polarization of neutrons in a fully polarized 3 He target to be 87%, while protons should have a slight residual polarization of -2.7%. Numerical studies show that this model works very well for quasielastic electron scattering

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...

Splitting of the Ti-3d bands of TiSe{sub 2} in the charge-density wave phase

Energy Technology Data Exchange (ETDEWEB)

Ghafari, A., E-mail: aa.ghafari@gmail.com [Elettra Sincrotrone Trieste, Strada Statale 14 km 163.5, I-34149, Trieste (Italy); Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Hahn-Meitner-Platz 1, 14109, Berlin (Germany); Petaccia, L. [Elettra Sincrotrone Trieste, Strada Statale 14 km 163.5, I-34149, Trieste (Italy); Janowitz, C. [Institute of Physics, Humboldt-University of Berlin, Newtonst. 15, D-12489, Berlin (Germany)

2017-02-28

Highlights: • Angle resolved photoemission spectroscopy (ARPES). • Charge density wave (CDW). • TiSe{sub 2}- Splitting of the conduction bands. Horizontal and vertical polarizations. Temperature dependence. - Abstract: Very high resolution angular resolved photoemission (ARPES) spectra on TiSe{sub 2} in two distinct polarization geometries (vertical and horizontal) at temperatures between 300 K and 22 K enabled the observation of details of bands near the Fermi level not reported so far. Calculations of the electronic band structure based on density functional theory (DFT) using B3LYP hybrid functional and MBJ potential (with and without spin-orbit coupling) were performed to obtain the orbital symmetry and dispersion. Two degenerate conduction bands (CB’s) were observed at the Γ-point, a weak CB- emission at the A-point, and two non degenerate CB’s (i.e. splitting of CB) at the M/L-point of the Brillouin Zone (BZ). The splitting was detected at L for both polarizations, while at M remarkably only for horizontal polarization. These results cannot be fully accounted for by current theories for the charge density wave (CDW) and point to a reduced symmetry of the electronic states, possibly due to the chiral CDW.

Tantalum surface oxidation: Bond relaxation, energy entrapment, and electron polarization

Energy Technology Data Exchange (ETDEWEB)

Guo, Yongling [Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China); Bo, Maolin [Yangtze Normal University, College of Mechanical and Electrical Engineering, Chongqing 408100 (China); Wang, Yan [School of Information and Electronic Engineering, Hunan University of Science and Technology, Hunan 411201 (China); Liu, Yonghui [Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China); Sun, Chang Q. [NOVITAS, School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Huang, Yongli, E-mail: huangyongli@xtu.edu.cn [Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China)

2017-02-28

Graphical abstract: The bond, electron and energy relaxation result in core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons. - Highlights: • Increasing the oxygen coverage lowers the adsorption energy associated with lattice reconstruction. • Electrons transfer from Ta surface atoms to sp-hydrated oxygen, creating dipole moment that decreases the work function. • Oxygen chemisorption modified valence density-of-state (DOS) for Ta with four excessive DOS features: O−Ta bonding, O{sup 2−} lone pairs, Ta+ electron holes, and the lone-pair polarized Ta dipoles. • The bond, electron and energy relaxation between surface undercoordinated atoms are responsible for core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons. - Abstract: A combination of photoelectron spectrometric analysis and density functional theory calculations has enabled reconciliation of the bond-energy-electron relaxation for the Ta(100, 110, 111) surfaces chemisorbed with oxygen at different coverages. Results show that increasing oxygen coverage lowers the adsorption energy associated with lattice reconstruction. Valence electrons transfer from Ta surface atoms to oxygen to create four excessive DOS features in terms of O−Ta bonding, lone pairs of oxygen, Ta{sup +} electron holes, and polarized Ta dipoles. Oxidation proceeds in the following dynamics: oxygen gets electrons from two neighboring Ta atoms left behind Ta{sup +}; the sp{sup 3}-orbital hybridization takes place with additional two electron lone pairs, the lone pairs polarize the other two Ta neighbors becoming dipoles. X-ray photoelectron spectral analysis results in the 4f binding energy of an isolated Ta atom and its shift upon bond formation and oxidation. Exercises provide not only a promising numerical approach for the quantitative information about the bond and electronic behavior but also consistent

Tantalum surface oxidation: Bond relaxation, energy entrapment, and electron polarization

International Nuclear Information System (INIS)

Guo, Yongling; Bo, Maolin; Wang, Yan; Liu, Yonghui; Sun, Chang Q.; Huang, Yongli

2017-01-01

Graphical abstract: The bond, electron and energy relaxation result in core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons. - Highlights: • Increasing the oxygen coverage lowers the adsorption energy associated with lattice reconstruction. • Electrons transfer from Ta surface atoms to sp-hydrated oxygen, creating dipole moment that decreases the work function. • Oxygen chemisorption modified valence density-of-state (DOS) for Ta with four excessive DOS features: O−Ta bonding, O"2"− lone pairs, Ta+ electron holes, and the lone-pair polarized Ta dipoles. • The bond, electron and energy relaxation between surface undercoordinated atoms are responsible for core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons. - Abstract: A combination of photoelectron spectrometric analysis and density functional theory calculations has enabled reconciliation of the bond-energy-electron relaxation for the Ta(100, 110, 111) surfaces chemisorbed with oxygen at different coverages. Results show that increasing oxygen coverage lowers the adsorption energy associated with lattice reconstruction. Valence electrons transfer from Ta surface atoms to oxygen to create four excessive DOS features in terms of O−Ta bonding, lone pairs of oxygen, Ta"+ electron holes, and polarized Ta dipoles. Oxidation proceeds in the following dynamics: oxygen gets electrons from two neighboring Ta atoms left behind Ta"+; the sp"3-orbital hybridization takes place with additional two electron lone pairs, the lone pairs polarize the other two Ta neighbors becoming dipoles. X-ray photoelectron spectral analysis results in the 4f binding energy of an isolated Ta atom and its shift upon bond formation and oxidation. Exercises provide not only a promising numerical approach for the quantitative information about the bond and electronic behavior but also consistent insight into the

Highly polarization sensitive photodetectors based on quasi-1D titanium trisulfide (TiS3)

Science.gov (United States)

Liu, Sijie; Xiao, Wenbo; Zhong, Mianzeng; Pan, Longfei; Wang, Xiaoting; Deng, Hui-Xiong; Liu, Jian; Li, Jingbo; Wei, Zhongming

2018-05-01

Photodetectors with high polarization sensitivity are in great demand in advanced optical communication. Here, we demonstrate that photodetectors based on titanium trisulfide (TiS3) are extremely sensitive to polarized light (from visible to the infrared), due to its reduced in-plane structural symmetry. By density functional theory calculation, TiS3 has a direct bandgap of 1.13 eV. The highest photoresponsivity reaches 2500 A W-1. What is more, in-plane optical selection caused by strong anisotropy leads to the photoresponsivity ratio for different directions of polarization that can reach 4:1. The angle-dependent photocurrents of TiS3 clearly display strong linear dichroism. Moreover, the Raman peak at 370 cm-1 is also very sensitive to the polarization direction. The theoretical optical absorption of TiS3 is calculated by using the HSE06 hybrid functional method, in qualitative agreement with the observed experimental photoresponsivity.

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)

Density functional study of graphene antidot lattices: Roles of geometrical relaxation and spin

DEFF Research Database (Denmark)

Fürst, Joachim Alexander; Pedersen, Thomas Garm; Brandbyge, Mads

2009-01-01

thereof. We find from DFT that all structures investigated have band gaps ranging from 0.2 to 1.5 eV. Band gap sizes and general trends are well captured by DFTB with band gaps agreeing within about 0.2 eV even for very small structures. A combination of the two methods is found to offer a good trade...... properties. In this work, we perform calculations of the band structure for various hydrogen-passivated hole geometries using both spin-polarized density functional theory (DFT) and DFT based tight-binding (DFTB) and address the importance of relaxation of the structures using either method or a combination......-off between computational cost and accuracy. Both methods predict nondegenerate midgap states for certain antidot hole symmetries. The inclusion of spin results in a spin-splitting of these states as well as magnetic moments obeying the Lieb theorem. The local-spin texture of both magnetic and nonmagnetic...

Scalable real space pseudopotential density functional codes for materials in the exascale regime

Science.gov (United States)

Lena, Charles; Chelikowsky, James; Schofield, Grady; Biller, Ariel; Kronik, Leeor; Saad, Yousef; Deslippe, Jack

Real-space pseudopotential density functional theory has proven to be an efficient method for computing the properties of matter in many different states and geometries, including liquids, wires, slabs, and clusters with and without spin polarization. Fully self-consistent solutions using this approach have been routinely obtained for systems with thousands of atoms. Yet, there are many systems of notable larger sizes where quantum mechanical accuracy is desired, but scalability proves to be a hindrance. Such systems include large biological molecules, complex nanostructures, or mismatched interfaces. We will present an overview of our new massively parallel algorithms, which offer improved scalability in preparation for exascale supercomputing. We will illustrate these algorithms by considering the electronic structure of a Si nanocrystal exceeding 104 atoms. Support provided by the SciDAC program, Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences. Grant Numbers DE-SC0008877 (Austin) and DE-FG02-12ER4 (Berkeley).

Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method

Science.gov (United States)

Oyama, Takuro; Ikabata, Yasuhiro; Seino, Junji; Nakai, Hiromi

2017-07-01

This Letter proposes a density functional treatment based on the two-component relativistic scheme at the infinite-order Douglas-Kroll-Hess (IODKH) level. The exchange-correlation energy and potential are calculated using the electron density based on the picture-change corrected density operator transformed by the IODKH method. Numerical assessments indicated that the picture-change uncorrected density functional terms generate significant errors, on the order of hartree for heavy atoms. The present scheme was found to reproduce the energetics in the four-component treatment with high accuracy.

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.

Epitaxial engineering of polar ɛ-Ga2O3 for tunable two-dimensional electron gas at the heterointerface

Science.gov (United States)

Cho, Sung Beom; Mishra, Rohan

2018-04-01

We predict the formation of a polarization-induced two-dimensional electron gas (2DEG) at the interface of ɛ-Ga2O3 and CaCO3, wherein the density of the 2DEG can be tuned by reversing the spontaneous polarization in ɛ-Ga2O3, for example, with an applied electric field. ɛ-Ga2O3 is a polar and metastable ultra-wide band-gap semiconductor. We use density-functional theory (DFT) calculations and coincidence-site lattice model to predict the region of epitaxial strain under which ɛ-Ga2O3 can be stabilized over its other competing polymorphs and suggest promising substrates. Using group-theoretical methods and DFT calculations, we show that ɛ-Ga2O3 is a ferroelectric material where the spontaneous polarization can be reversed through a non-polar phase by using an electric field. Based on the calculated band alignment of ɛ-Ga2O3 with various substrates, we show the formation of a 2DEG with a high sheet charge density of 1014 cm-2 at the interface with CaCO3 due to the spontaneous and piezoelectric polarization in ɛ-Ga2O3, which makes the system attractive for high-power and high-frequency applications.

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)

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.

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.

The maximal-density mass function for primordial black hole dark matter

Science.gov (United States)

Lehmann, Benjamin V.; Profumo, Stefano; Yant, Jackson

2018-04-01

The advent of gravitational wave astronomy has rekindled interest in primordial black holes (PBH) as a dark matter candidate. As there are many different observational probes of the PBH density across different masses, constraints on PBH models are dependent on the functional form of the PBH mass function. This complicates general statements about the mass functions allowed by current data, and, in particular, about the maximum total density of PBH. Numerical studies suggest that some forms of extended mass functions face tighter constraints than monochromatic mass functions, but they do not preclude the existence of a functional form for which constraints are relaxed. We use analytical arguments to show that the mass function which maximizes the fraction of the matter density in PBH subject to all constraints is a finite linear combination of monochromatic mass functions. We explicitly compute the maximum fraction of dark matter in PBH for different combinations of current constraints, allowing for total freedom of the mass function. Our framework elucidates the dependence of the maximum PBH density on the form of observational constraints, and we discuss the implications of current and future constraints for the viability of the PBH dark matter paradigm.

POLARIZATION OBSERVATIONS OF 100 PULSARS AT 774 MHz BY THE GREEN BANK TELESCOPE

International Nuclear Information System (INIS)

Han, J. L.; Demorest, P. B.; Van Straten, W.; Lyne, A. G.

2009-01-01

We report on polarimetric observations of 100 pulsars centered on 774 MHz, made using the Green Bank Telescope, presenting their polarization profiles and polarized flux densities and comparing them with previous observations when possible. For 67 pulsars, these are the first such measurements made. Polarization profiles of 8 millisecond-pulsars in our sample show wide profiles and flat position-angle curves. Strong linear polarization, sometimes approaching 100% of the total intensity, has been detected in all or a part of the average pulse profiles of some pulsars. In general, circular polarization is very weak, although it is observed to be extremely strong in the leading component of PSR J1920+2650. Sense reversal of circular polarization as a function of pulse phase has been detected from both core and other components of more than 20 pulsars. Any relationship between the spin-down luminosity and the percentage of linear polarization is not evident in our data at this frequency.

Role of the electronegativity for the interface properties of non-polar heterostructures

KAUST Repository

Nazir, Safdar; Singh, Nirpendra; Kahaly, M. Upadhyay; Schwingenschlö gl, Udo

2012-01-01

Density functional theory is used to investigate the interfaces in the non-polar ATiO 3/SrTiO 3 (A=Pb, Ca, Ba) heterostructures. All TiO 2-terminated interfaces show an insulating behavior. By reduction of the O content in the AO, SrO, and TiO 2

Spin-polarized transport properties of Fe atomic chain adsorbed on zigzag graphene nanoribbons

International Nuclear Information System (INIS)

Zhang, Z L; Chen, Y P; Xie, Y E; Zhang, M; Zhong, J X

2011-01-01

The spin-polarized transport properties of Fe atomic chain adsorbed on zigzag graphene nanoribbons (ZGNRs) are investigated using the density-functional theory in combination with the nonequilibrium Green's function method. We find that the Fe chain has drastic effects on spin-polarized transport properties of ZGNRs compared with a single Fe atom adsorbed on the ZGNRs. When the Fe chain is adsorbed on the centre of the ZGNR, the original semiconductor transforms into metal, showing a very wide range of spin-polarized transport. Particularly, the spin polarization around the Fermi level is up to 100%. This is because the adsorbed Fe chain not only induces many localized states but also has effects on the edge states of ZGNR, which can effectively modulate the spin-polarized transports. The spin polarization of ZGNRs is sensitive to the adsorption site of the Fe chain. When the Fe chain is adsorbed on the edge of ZGNR, the spin degeneracy of conductance is completely broken. The spin polarization is found to be more pronounced because the edge state of one edge is destroyed by the additional Fe chain. These results have direct implications for the control of the spin-dependent conductance in ZGNRs with the adsorption of Fe chains.

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...

Balancing Exchange Mixing in Density-Functional Approximations for Iron Porphyrin.

Science.gov (United States)

Berryman, Victoria E J; Boyd, Russell J; Johnson, Erin R

2015-07-14

Predicting the correct ground-state multiplicity for iron(II) porphyrin, a high-spin quintet, remains a significant challenge for electronic-structure methods, including commonly employed density functionals. An even greater challenge for these methods is correctly predicting favorable binding of O2 to iron(II) porphyrin, due to the open-shell singlet character of the adduct. In this work, the performance of a modest set of contemporary density-functional approximations is assessed and the results interpreted using Bader delocalization indices. It is found that inclusion of greater proportions of Hartree-Fock exchange, in hybrid or range-separated hybrid functionals, has opposing effects; it improves the ability of the functional to identify the ground state but is detrimental to predicting favorable dioxygen binding. Because of the uncomplementary nature of these properties, accurate prediction of both the relative spin-state energies and the O2 binding enthalpy eludes conventional density-functional approximations.

A semiconductor metasurface with multiple functionalities: A polarizing beam splitter with simultaneous focusing ability

Energy Technology Data Exchange (ETDEWEB)

Lee, Jun Hyung; Jin Jung, Myoung; Ho Song, Seok, E-mail: shsong@hanyang.ac.kr [Department of Physics, Hanyang University, Seoul (Korea, Republic of); Woong Yoon, Jae; Magnusson, Robert [Department of Electrical Engineering, University of Texas–Arlington, Arlington, Texas 76019 (United States); Kyun Hong, Jong [Department of Electrical Engineering, Hanyang University, Seoul (Korea, Republic of)

2014-06-09

We propose a semiconductor metasurface that simultaneously performs two independent functions: focusing and polarization filtering. The wavefronts of the reflected and transmitted light distributions are precisely manipulated by spatial parametric variation of a subwavelength thin-film Si grating, which inherently possesses polarization filtering properties. We design a 12-μm-wide metasurface containing only nineteen Si grating ridges. Under a 10-μm-wide unpolarized Gaussian beam incidence at wavelength of 1.55 μm, the resulting device shows promising theoretical performance with high power efficiency exceeding 80% and polarization extinction ratio of ∼10 dB with focal spot diameters near 1–2 μm.

Optimization of incident EC wave polarization in real-time polarization scan experiments on LHD

International Nuclear Information System (INIS)

Tsujimura, Toru I.; Mizuno, Yoshinori; Makino, Ryohei

2016-01-01

Real-time polarization scan experiments were performed on the Large Helical Device (LHD) to search an optimal incident wave polarization for electron cyclotron resonance heating. The obtained optimal polarization state to maximize the power absorption to the LHD plasma is compared with the ray-tracing code that includes mode content analyses, which indicates that the calculated results are generally in good agreement with the experimental results. The analyses show that optimal coupling to plasma waves requires a fine adjustment for an incident wave polarization even for perpendicular injection due to the finite density profile and the magnetic shear at the peripheral region. (author)

First-Principles Study of the Polar TiC/Ti Interface

Institute of Scientific and Technical Information of China (English)

Limin LIU; Shaoqing WANG; Hengqiang YE

2003-01-01

The interface structure, work of adhesion, and bonding character of the polar TiC/Ti interface have been examined by the first-principles density functional plane-wave pseudopotential calculations. Both Ti- and C-terminated interfaces including six different interface structures were calculated, which present quite different features. For the Ti-terminated interface, the interfacial Ti-Ti bond has a strong metallic and weak covalent character; while for the C-terminated interface, the interfacial bond is a strong polar covalent interaction between the Ti-3d and C-2p orbital.The work of adhesion of C-terminated interface is nearly 9 J/m2 stronger than that of the Ti-terminated. It is found that each termination has relatively large work of adhesion, which is consistent with other polar interfaces.

Coupled spin and charge collective excitations in a spin polarized electron gas

International Nuclear Information System (INIS)

Marinescu, D.C.; Quinn, J.J.; Yi, K.S.

1997-01-01

The charge and longitudinal spin responses induced in a spin polarized quantum well by a weak electromagnetic field are investigated within the framework of the linear response theory. The authors evaluate the excitation frequencies for the intra- and inter-subband transitions of the collective charge and longitudinal spin density oscillations including many-body corrections beyond the random phase approximation through the spin dependent local field factors, G σ ± (q,ω). An equation-of-motion method was used to obtain these corrections in the limit of long wavelengths, and the results are given in terms of the equilibrium pair correlation function. The finite degree of spin polarization is shown to introduce coupling between the charge and spin density modes, in contrast with the result for an unpolarized system

Joint density-functional theory and its application to systems in solution

Science.gov (United States)

Petrosyan, Sahak A.

The physics of solvation, the interaction of water with solutes, plays a central role in chemistry and biochemistry, and it is essential for the very existence of life. Despite the central importance of water and the advent of the quantum theory early in the twentieth century, the link between the fundamental laws of physics and the observable properties of water remain poorly understood to this day. The central goal of this thesis is to develop a new formalism and framework to make the study of systems (solutes or surfaces) in contact with liquid water as practical and accurate as standard electronic structure calculations without the need for explicit averaging over large ensembles of configurations of water molecules. The thesis introduces a new form of density functional theory for the ab initio description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of a solute with a classical density-functional theory for the liquid into a single variational principle for the free energy of the combined system. Using the new form of density-functional theory for the ab initio description of electronic systems in contact with a molecular liquid environment, the thesis then presents the first detailed study of the impact of a solvent on the surface chemistry of Cr2O3, the passivating layer of stainless steel alloys. In comparison to a vacuum, we predict that the presence of water has little impact on the adsorption of chloride ions to the oxygen-terminated surface but has a dramatic effect on the binding of hydrogen to that surface. A key ingredient of a successful joint density functional theory is a good approximate functional for describing the solvent. We explore how the simplest examples of the best known class of approximate forms for the classical density functional fail when applied directly to water. The thesis then presents a computationally efficient density-functional

A low-density culture method of cerebellar granule neurons with paracrine support applicable for the study of neuronal morphogenesis.

Science.gov (United States)

Kubota, Kenta; Seno, Takeshi; Konishi, Yoshiyuki

2013-11-20

Cerebellar granule neuronal cultures have been used to study the molecular mechanisms underlying neuronal functions, including neuronal morphogenesis. However, a limitation of this system is the difficulty to analyze isolated neurons because these are required to be maintained at a high density. Therefore, in the present study, we aimed to develop a simple and cost-effective method for culturing low-density cerebellar granule neurons. Cerebellar granule cells at two different densities (low- and high-density) were co-cultivated in order for the low-density culture to be supported by the paracrine signals from the high-density culture. This method enabled morphology analysis of isolated cerebellar granule neurons without astrocytic feeder cultures or supplements such as B27. Using this method, we investigated the function of a polarity factor. Studies using hippocampal neurons suggested that glycogen synthase kinase-3 (GSK-3) is an essential regulator of neuronal polarity, and inhibition of GSK-3 results in the formation of multiple axons. Pharmacological inhibitors for GSK-3 (6-bromoindirubin-3'-oxime and lithium chloride) did not cause the formation of multiple axons of cerebellar granule neurons but significantly reduced their length. Consistent results were obtained by introducing kinase-dead form of GSK-3 beta (K85A). These results indicated that GSK-3 is not directly involved in the control of neuronal polarity in cerebellar granule neurons. Overall, this study provides a simple method for culturing low-density cerebellar granule neurons and insights in to the neuronal-type dependent function of GSK-3 in neuronal morphogenesis. © 2013 Elsevier B.V. All rights reserved.

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

Polarized Moessbauer transitions in mixed hyperfine interactions

International Nuclear Information System (INIS)

Barb, D.; Tarina, D.

1975-01-01

A contribution to the theory of elliptical polarization in the Moessbauer effect for transitions between mixed nuclear states is reported. A relation between the two-dimensional complex vector parameterization and the photon polarization density matrix was used in describing changes in the polarization of the gamma-ray involved. (A.K.)

Ratiometric fluorescence polarization as a cytometric functional parameter: theory and practice

International Nuclear Information System (INIS)

Yishai, Yitzhak; Fixler, Dror; Cohen-Kashi, Meir; Zurgil, Naomi; Deutsch, Mordechai

2003-01-01

The use of ratiometric fluorescence polarization (RFP) as a functional parameter in monitoring cellular activation is suggested, based on the physical phenomenon of fluorescence polarization dependency on emission wavelengths in multiple (at least binary) solutions. The theoretical basis of this dependency is thoroughly discussed and examined via simulation. For simulation, aimed to imitate a fluorophore-stained cell, real values of the fluorescence spectrum and polarization of different single fluorophore solutions were used. The simulation as well as the experimentally obtained values of RFP indicated the high sensitivity of this measure. Finally, the RFP parameter was utilized as a cytometric measure in three exemplary cellular bioassays. In the first, the apoptotic effect of oxLDL in a human Jurkat FDA-stained T cell line was monitored by RFP. In the second, the interaction between cell surface membrane receptors of human T lymphocyte cells was monitored by RFP measurements as a complementary means to the fluorescence resonance energy transfer (FRET) technique. In the third bioassay, cellular thiol level of FDA- and CMFDA-labelled Jurkat T cells was monitored via RFP

On the twist-2 contributions to polarized structure functions and new sum rules

International Nuclear Information System (INIS)

Bluemlein, J.; Kochelev, N.

1996-03-01

The twist-2 contributions to the polarized structure functions in deep inelastic lepton-hadron scattering are calculated including the exchange of weak bosons and using both the operator product expansion and the covariant parton model. A new relation between two structure functions leading to a sequence of new sum rules is found. The light quark mass corrections to the structure functions are derived in lowest order QCD. (orig.)

The Physics of Polarization

Science.gov (United States)

Landi Degl'Innocenti, Egidio

2015-10-01

The introductory lecture that has been delivered at this Symposium is a condensed version of an extended course held by the author at the XII Canary Island Winter School from November 13 to November 21, 2000. The full series of lectures can be found in Landi Degl'Innocenti (2002). The original reference is organized in 20 Sections that are here itemized: 1. Introduction, 2. Description of polarized radiation, 3. Polarization and optical devices: Jones calculus and Muller matrices, 4. The Fresnel equations, 5. Dichroism and anomalous dispersion, 6. Polarization in everyday life, 7. Polarization due to radiating charges, 8. The linear antenna, 9. Thomson scattering, 10. Rayleigh scattering, 11. A digression on Mie scattering, 12. Bremsstrahlung radiation, 13. Cyclotron radiation, 14. Synchrotron radiation, 15. Polarization in spectral lines, 16. Density matrix and atomic polarization, 17. Radiative transfer and statistical equilibrium equations, 18. The amplification condition in polarized radiative transfer, and 19. Coupling radiative transfer and statistical equilibrium equations.

Blue functions: probability and current density propagators in non-relativistic quantum mechanics

International Nuclear Information System (INIS)

Withers, L P Jr

2011-01-01

Like a Green function to propagate a particle's wavefunction in time, a Blue function is introduced to propagate the particle's probability and current density. Accordingly, the complete Blue function has four components. They are constructed from path integrals involving a quantity like the action that we call the motion. The Blue function acts on the displaced probability density as the kernel of an integral operator. As a result, we find that the Wigner density occurs as an expression for physical propagation. We also show that, in quantum mechanics, the displaced current density is conserved bilocally (in two places at one time), as expressed by a generalized continuity equation. (paper)

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 ...

RKKY interaction in spin polarized armchair graphene nanoribbon

Energy Technology Data Exchange (ETDEWEB)

Rezania, Hamed, E-mail: rezania.hamed@gmail.com; Azizi, Farshad

2016-11-01

We present the Ruderman–Kittle–Kasuya–Yosida (RKKY) interaction in the presence of magnetic long range ordered armchair graphene nanoribbon. RKKY interaction as a function of distance between localized moments has been analyzed. It has been shown that a magnetic ordering along the z-axis mediates an anisotropic interaction which corresponds to a XXZ model interaction between two magnetic moments. In order to calculate the exchange interaction along arbitrary direction between two magnetic moments, we should obtain the static spin susceptibilities of armchair graphene nanoribbon. The spin susceptibility components are calculated using Green's function approach for tight binding model Hamiltonian. The effects of spin polarization on the dependence of exchange interaction on distance between moments are investigated via calculating correlation function of spin density operators. Our results show that the chemical potential impacts the spatial behavior of RKKY interaction. - Highlights: • Theoretical calculation of RKKY interaction of armchair graphene nanoribbon. • The investigation of the effect of spin polarization on RKKY interaction. • The investigation of electronic concentration on RKKY interaction of armchair graphene nanoribbon.

One-Photon Absorption Properties from a Hybrid Polarizable Density Embedding/Complex Polarization Propagator Approach for Polarizable Solutions

DEFF Research Database (Denmark)

Hršak, Dalibor; Nørby, Morten Steen; Coriani, Sonia

2018-01-01

We present a formulation of the polarizable density embedding (PDE) method in combination with the complex polarization propagator (CPP) method for the calculation of absorption spectra of molecules in solutions. The method is particularly useful for the calculation of near-edge X-ray absorption...... fine structure (NEXAFS) spectra. We compare the performance of PDE-CPP with the previously formulated polarizable embedding (PE)-CPP model for the calculation of the NEXAFS spectra of adenine, formamide, glycine, and adenosine triphosphate (ATP) in water at the carbon and nitrogen K-edges, as well...

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.

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

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

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.

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.

Intrinsic polarization of the high energy W-boson structure functions

International Nuclear Information System (INIS)

Ralston, J.P.; Olness, F.

1986-01-01

Several new issues are presented that are to be incorporated into a consistent treatment of high-energy transverse effective-W boson structure functions. The issues included the numerical importance of the proper choice of scale, and the q 2 evolution of the boson structure functions in an Altarelli-Parisi framework. We investigate a novel effect of the V-A coupling which produces a sizable intrinsic polarization of the W distributions. A preliminary estimate yields a left- to right-helicity structure function ratio W/sub L// + W/sub R/ + ≅ 1 - 21/(1 - x) + 21/(1 - x) 2 . For x ≥ 0.06, there are two lift-handed W + 's for every right-handed one in an unpolarized proton. 11 refs., 2 figs

Density Functional Theory Calculations of Activation Energies for Carrier Capture by Defects in Semiconductors

Science.gov (United States)

Modine, N. A.; Wright, A. F.; Lee, S. R.

The rate of defect-induced carrier recombination is determined by both defect levels and carrier capture cross-sections. Density functional theory (DFT) has been widely and successfully used to predict defect levels, but only recently has work begun to focus on using DFT to determine carrier capture cross-sections. Lang and Henry developed the theory of carrier-capture by multiphonon emission in the 1970s and showed that carrier-capture cross-sections differ between defects primarily due to differences in their carrier capture activation energies. We present an approach to using DFT to calculate carrier capture activation energies that does not depend on an assumed configuration coordinate and that fully accounts for anharmonic effects, which can substantially modify carrier activation energies. We demonstrate our approach for intrinisic defects in GaAs and GaN and discuss how our results depend on the choice of exchange-correlation functional and the treatment of spin polarization. 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.

Experimental results on polarized structure functions in deep inelastic lepton-nucleon scattering

International Nuclear Information System (INIS)

Stuart, L.

1994-08-01

A summary is given of experimental results on spin structure functions of the proton g 1 p (x,Q 2 ), deuteron g 1 d (x,Q 2 ), and neutron g 1 n (x,Q 2 ) as measured in deep inelastic scattering of polarized leptons from a polarized target. All results are consistent with the Bjorken sum rule predictions at the Q 2 of each experiment. The data do not support the Ellis-Jaffe sum rule prediction for the proton which implies that the hencity carried by the strange quark may be nonzero and that the net quark helicity is smaller than expected from simple quark models

Electrocnecical behaviour of zirconium during its anodic polarization in nitrate solutions

International Nuclear Information System (INIS)

Stabrovskij, A.I.; Karasev, A.F.

1983-01-01

Electrochemical behaviour of zirconium during its anodic polarization in nitrate solutions is investigated in detail to find the method of its complete dissolution. A study has been made of the influence of varioUs factors: current density electric potential, composition and temperature of the solution, anodic polarization duration on the Zr anodic polarization in nitric acid, on the maximum permissible current density and on the zirconium yield to the solution. The zirconium polarization decreases with an acid concentration and temperature increase and increases with the current density. Iron nitrate additions to nitric acid decrease, while ammonium fluoride additions increase zirconium yield into the solution

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

Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquid.

Science.gov (United States)

del Olmo, Lourdes; Morera-Boado, Cercis; López, Rafael; García de la Vega, José M

2014-06-01

An analysis of the electron density of different conformers of the 1-butyl-3-methylimidazolium chloride (bmimCl) ionic liquid by using DFT through the BVP86 density functional has been obtained within the framework of Bader's atom in molecules (AIM), localized orbital locator (LOL), natural bond orbital (NBO), and deformed atoms in molecules (DAM). We also present an analysis of the reduced density gradients that deliver the non-covalent interaction regions and allow to understand the nature of intermolecular interactions. The most polar conformer can be characterized as ionic by AIM, LOL, and DAM methods while the most stable and the least polar shows shared-type interactions. The NBO method allows to comprehend what causes the stabilization of the most stable conformer based on analysis of the second-order perturbative energy and the charge transferred among the natural orbitals involved in the interaction.

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

Determination of the Bjorken Sum and Strong Coupling from Polarized Structure Functions

CERN Document Server

Altarelli, Guido; Forte, Stefano; Ridolfi, G; Altarelli, Guido; Ball, Richard D.; Forte, Stefano; Ridolfi, Giovanni

1997-01-01

We present a NLO perturbative analysis of all available data on the polarized structure function g_1(x,Q^2) with the aim of making a quantitative test of the validity of the Bjorken sum rule, of measuring \\alpha_s, and of deriving helicity fractions. We take particular care over the small x extrapolation, since it is now known that Regge behaviour is unreliable at perturbative scales. For fixed \\alpha_s we find that if all the most recent data are included g_A=1.18\\pm0.09, confirming the Bjorken sum rule at the 8% level. We further show that the value of \\alpha_s is now reasonably well constrained by scaling violations in the structure function data, despite the fact that it cannot yet be reliably fixed by the value of the Bjorken sum: our final result is \\alpha_s(m_Z) = 0.120+0.010-0.008. We also confirm earlier indications of a sizeable positive gluon polarization in the nucleon.

A Precision Measurement of the Neutron Spin Structure Functions Using a Polarized HE-3 Target

International Nuclear Information System (INIS)

Smith, T

2003-01-01

This thesis describes a precision measurement of the neutron spin dependent structure function, g 1 n (x). The measurement was made by the E154 collaboration at SLAC using a longitudinally polarized, 48.3 GeV electron beam, and a 3 He target polarized by spin exchange with optically pumped rubidium. A target polarization as high as 50% was achieved. The elements of the experiment which pertain to the polarized 3 He target will be described in detail in this thesis. To achieve a precision measurement, it has been necessary to minimize the systematic error from the uncertainty in the target parameters. All of the parameters of the target have been carefully measured, and the most important parameters of the target have been measured using multiple techniques. The polarization of the target was measured using nuclear magnetic resonance techniques, and has been calibrated using both proton NMR and by measuring the shift of the Rb Zeeman resonance frequency due to the 3 He polarization. The fraction of events which originated in the 3 He, as measured by the spectrometers, has been determined using a physical model of the target and the spectrometers. It was also measured during the experiment using a variable pressure 3 He reference cell in place of the polarized 3 He target. The spin dependent structure function g 1 n (z) was measured in the Bjorken x range of 0.014 2 of 5 (GeV/c) 2 . One of the primary motivations for this experiment was to test the Bjorken sum rule. Because the experiment had smaller statistical errors and a broader kinematic coverage than previous experiments, the behavior of the spin structure function g 1 n (x) could be studied in detail at low values of the Bjorken scaling variable x. It was found that g 1 n (x) has a strongly divergent behavior at low values of x, calling into question the methods commonly used to extrapolate the value of g 1 n (x) to low x. The precision of the measurement made by the E154 collaboration at SLAC puts a tighter

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.

Spin-orbit torque induced magnetic vortex polarity reversal utilizing spin-Hall effect

Science.gov (United States)

Li, Cheng; Cai, Li; Liu, Baojun; Yang, Xiaokuo; Cui, Huanqing; Wang, Sen; Wei, Bo

2018-05-01

We propose an effective magnetic vortex polarity reversal scheme that makes use of spin-orbit torque introduced by spin-Hall effect in heavy-metal/ferromagnet multilayers structure, which can result in subnanosecond polarity reversal without endangering the structural stability. Micromagnetic simulations are performed to investigate the spin-Hall effect driven dynamics evolution of magnetic vortex. The mechanism of magnetic vortex polarity reversal is uncovered by a quantitative analysis of exchange energy density, magnetostatic energy density, and their total energy density. The simulation results indicate that the magnetic vortex polarity is reversed through the nucleation-annihilation process of topological vortex-antivortex pair. This scheme is an attractive option for ultra-fast magnetic vortex polarity reversal, which can be used as the guidelines for the choice of polarity reversal scheme in vortex-based random access memory.

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.

A snapshot of the polar ionosphere

International Nuclear Information System (INIS)

Whitteker, J.H.

1976-01-01

This paper presents a picture of the north polar F layer and topside ionosphere obtained primarily from three satellites (Alouette 2, ISIS 1, ISIS 2), that passed over the region within a time interval of ca. 50 min on 25 April 1971, a magnetically quiet day. The horizontal distribution of electron densities at the peak of the F layer is found to be similar to synoptic results from the IGY. Energetic particle and ionospheric plasma data are also presented, and the F layer data are discussed in terms of these measurements, and also in terms of electric field and neutral N 2 density measurements made by other satellites on other occasions. The major features observed are as follows: A tongue of F region ionization extends from the dayside across the polar cap, which is accounted for by antisunward drift due to magnetospheric convection. In the F layer and topside ionosphere, the main effect of auroral precipitation appears to be heating and expansion of the topside. A region of low F layer density appears on the morning side of the polar cap, which may be due to convection and possibly also to enhanced N 2 densities. (author)

Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density

Science.gov (United States)

Seino, Junji; Kageyama, Ryo; Fujinami, Mikito; Ikabata, Yasuhiro; Nakai, Hiromi

2018-06-01

A semi-local kinetic energy density functional (KEDF) was constructed based on machine learning (ML). The present scheme adopts electron densities and their gradients up to third-order as the explanatory variables for ML and the Kohn-Sham (KS) kinetic energy density as the response variable in atoms and molecules. Numerical assessments of the present scheme were performed in atomic and molecular systems, including first- and second-period elements. The results of 37 conventional KEDFs with explicit formulae were also compared with those of the ML KEDF with an implicit formula. The inclusion of the higher order gradients reduces the deviation of the total kinetic energies from the KS calculations in a stepwise manner. Furthermore, our scheme with the third-order gradient resulted in the closest kinetic energies to the KS calculations out of the presented functionals.

Degrees of polarization for a quantum field

International Nuclear Information System (INIS)

Sanchez-Soto, L L; Soederholm, J; Yustas, E C; Klimov, A B; Bjoerk, G

2006-01-01

Unpolarized light is invariant with respect to any SU(2) polarization transformation. Since this fully characterizes the set of density matrices representing unpolarized states, we introduce the degree of polarization of a quantum state as its distance to the set of unpolarized states. We discuss different candidates of distance, and show that they induce fundamentally different degrees of polarization

How to learn about polarized lambda-baryon fragmentation functions?

International Nuclear Information System (INIS)

Soffer, J.

1999-01-01

We study the inclusive production of Λ (Λ-bar) in several high energy collision processes (e + e - , e ± p, ν(ν-bar)p, pp), in view of an accurate determination of the polarized fragmentation functions of a quark into a Λ (Λ-bar). We will recall that present data are unable to distinguish between various theoretical models, in particular for the spin transfer mechanisms and we will indicate how future measurements will provide ways to discriminate between them and also how to achieve a necessary quark flavor separation

Response functions of cold neutron matter: density, spin and current fluctuations

Energy Technology Data Exchange (ETDEWEB)

Keller, Jochen; Sedrakian, Armen [Institut fuer Theoretische Physik, Goethe-Universitaet, Frankfurt am Main (Germany)

2014-07-01

We study the response of a single-component pair-correlated baryonic Fermi-liquid to density, spin, and their current perturbations. A complete set of response functions is calculated in the low-temperature regime. We derive the spectral functions of collective excitations associated with the density, density-current, spin, and spin-current perturbations. The dispersion relations of density and spin fluctuations are determined and it is shown that the density fluctuations lead to exciton-like undamped bound states, whereas the spin excitations correspond to diffusive modes above the pair-breaking threshold. The contribution of the collective pair-breaking modes to the specific heat of neutron matter at subnuclear densities is computed and is shown to be comparable to that of the degenerate electron gas at not too low temperatures.

Topology optimization of piezo modal transducers with null-polarity phases

DEFF Research Database (Denmark)

Donoso, A.; Sigmund, O.

2016-01-01

Piezo modal transducers in 2d can be designed theoretically by tailoring polarity of the surface electrodes. However, it is also necessary to include null-polarity phases of known width separating areas of opposite polarity in the manufacturing process in order to avoid short-circuiting. Otherwise...... the performance of such devices could be spoiled. In this work, we propose an appropriate topology optimization interpolation function for the electrode profile such that the effect of this new phase (hereafter gap-phase) is included in the formulation of the design problem. The approach is density-based, where...... the interface is controlled by including the gradient norm in the electrode profile interpolation. Through a detailed case study in 1d, conclusions on how to control the width of this gap-phase are extracted, and subsequently extended to the 2d case....

On extending Kohn-Sham density functionals to systems with fractional number of electrons.

Science.gov (United States)

Li, Chen; Lu, Jianfeng; Yang, Weitao

2017-06-07

We analyze four ways of formulating the Kohn-Sham (KS) density functionals with a fractional number of electrons, through extending the constrained search space from the Kohn-Sham and the generalized Kohn-Sham (GKS) non-interacting v-representable density domain for integer systems to four different sets of densities for fractional systems. In particular, these density sets are (I) ensemble interacting N-representable densities, (II) ensemble non-interacting N-representable densities, (III) non-interacting densities by the Janak construction, and (IV) non-interacting densities whose composing orbitals satisfy the Aufbau occupation principle. By proving the equivalence of the underlying first order reduced density matrices associated with these densities, we show that sets (I), (II), and (III) are equivalent, and all reduce to the Janak construction. Moreover, for functionals with the ensemble v-representable assumption at the minimizer, (III) reduces to (IV) and thus justifies the previous use of the Aufbau protocol within the (G)KS framework in the study of the ground state of fractional electron systems, as defined in the grand canonical ensemble at zero temperature. By further analyzing the Aufbau solution for different density functional approximations (DFAs) in the (G)KS scheme, we rigorously prove that there can be one and only one fractional occupation for the Hartree Fock functional, while there can be multiple fractional occupations for general DFAs in the presence of degeneracy. This has been confirmed by numerical calculations using the local density approximation as a representative of general DFAs. This work thus clarifies important issues on density functional theory calculations for fractional electron systems.

Nonlocal and Nonadiabatic Effects in the Charge-Density Response of Solids: A Time-Dependent Density-Functional Approach

Science.gov (United States)

Panholzer, Martin; Gatti, Matteo; Reining, Lucia

2018-04-01

The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the most widely used approaches for the calculation of dielectric functions, which is time-dependent density functional theory (TDDFT) in the adiabatic local density approximation (ALDA). Here, we propose an approximation to the TDDFT exchange-correlation kernel which is nonadiabatic and nonlocal. It is extracted from correlated calculations in the homogeneous electron gas, where we have tabulated it for a wide range of wave vectors and frequencies. A simple mean density approximation allows one to use it in inhomogeneous materials where the density varies on a scale of 1.6 rs or faster. This kernel contains effects that are completely absent in the ALDA; in particular, it correctly describes the double plasmon in the dynamic structure factor of sodium, and it shows the characteristic low-energy peak that appears in systems with low electronic density. It also leads to an overall quantitative improvement of spectra.

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.

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

Local polar fluctuations in lead halide perovskites

Science.gov (United States)

Tan, Liang; Yaffe, Omer; Guo, Yinsheng; Brus, Louis; Rappe, Andrew; Egger, David; Kronik, Leeor

The lead halide perovskites have recently attracted much attention because of their large and growing photovoltaic power conversion efficiencies. However, questions remain regarding the temporal and spatial correlations of the structural fluctuations, their atomistic nature, and how they affect electronic and photovoltaic properties. To address these questions, we have performed a combined ab initio molecular dynamics (MD) and density functional theory (DFT) study on CsPbBr3. We have observed prevalent anharmonic motion in our MD trajectories, with local polar fluctuations involving head-to-head motion of A-site Cs cations coupled with Br window opening. We calculate Raman spectra from the polarizability auto-correlation functions obtained from these trajectories and show that anharmonic A-site cation motion manifests as a broad central peak in the Raman spectrum, which increases in intensity with temperature. A comparison of the experimental Raman spectrum of hybrid organometallic MAPbBr3 and fully inorganic CsPbBr3 suggests that structural fluctuations in lead-halide perovskites is more general than rotation of polar organic cations and is intimately coupled to the inorganic framework.

Comment on "Nonuniqueness of algebraic first-order density-matrix functionals"

Science.gov (United States)

Gritsenko, O. V.

2018-02-01

Wang and Knowles (WK) [Phys. Rev. A 92, 012520 (2015), 10.1103/PhysRevA.92.012520] have given a counterexample to the conventional in reduced density-matrix functional theory representation of the second-order reduced density matrix (2RDM) Γi j ,k l in the basis of the natural orbitals as a function Γi j ,k l(n ) of the orbital occupation numbers (ONs) ni. The observed nonuniqueness of Γi j ,k l for prototype systems of different symmetry has been interpreted as the inherent inability of ON functions to reproduce the 2RDM, due to the insufficient information contained in the 1RDM spectrum. In this Comment, it is argued that, rather than totally invalidating Γi j ,k l(n ) , the WK example exposes its symmetry dependence which, as well as the previously established analogous dependence in density functional theory, is demonstrated with a general formulation based on the Levy constrained search.

A Hybrid Density Functional Theory/Molecular Mechanics Approach for Linear Response Properties in Heterogeneous Environments.

Science.gov (United States)

Rinkevicius, Zilvinas; Li, Xin; Sandberg, Jaime A R; Mikkelsen, Kurt V; Ågren, Hans

2014-03-11

We introduce a density functional theory/molecular mechanical approach for computation of linear response properties of molecules in heterogeneous environments, such as metal surfaces or nanoparticles embedded in solvents. The heterogeneous embedding environment, consisting from metallic and nonmetallic parts, is described by combined force fields, where conventional force fields are used for the nonmetallic part and capacitance-polarization-based force fields are used for the metallic part. The presented approach enables studies of properties and spectra of systems embedded in or placed at arbitrary shaped metallic surfaces, clusters, or nanoparticles. The capability and performance of the proposed approach is illustrated by sample calculations of optical absorption spectra of thymidine absorbed on gold surfaces in an aqueous environment, where we study how different organizations of the gold surface and how the combined, nonadditive effect of the two environments is reflected in the optical absorption spectrum.

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.

Towards improved local hybrid functionals by calibration of exchange-energy densities

International Nuclear Information System (INIS)

Arbuznikov, Alexei V.; Kaupp, Martin

2014-01-01

A new approach for the calibration of (semi-)local and exact exchange-energy densities in the context of local hybrid functionals is reported. The calibration functions are derived from only the electron density and its spatial derivatives, avoiding spatial derivatives of the exact-exchange energy density or other computationally unfavorable contributions. The calibration functions fulfill the seven more important out of nine known exact constraints. It is shown that calibration improves substantially the definition of a non-dynamical correlation energy term for generalized gradient approximation (GGA)-based local hybrids. Moreover, gauge artifacts in the potential-energy curves of noble-gas dimers may be corrected by calibration. The developed calibration functions are then evaluated for a large range of energy-related properties (atomization energies, reaction barriers, ionization potentials, electron affinities, and total atomic energies) of three sets of local hybrids, using a simple one-parameter local-mixing. The functionals are based on (a) local spin-density approximation (LSDA) or (b) Perdew-Burke-Ernzerhof (PBE) exchange and correlation, and on (c) Becke-88 (B88) exchange and Lee-Yang-Parr (LYP) correlation. While the uncalibrated GGA-based functionals usually provide very poor thermochemical data, calibration allows a dramatic improvement, accompanied by only a small deterioration of reaction barriers. In particular, an optimized BLYP-based local-hybrid functional has been found that is a substantial improvement over the underlying global hybrids, as well as over previously reported LSDA-based local hybrids. It is expected that the present calibration approach will pave the way towards new generations of more accurate hyper-GGA functionals based on a local mixing of exchange-energy densities

Achievement of transportable polarized D, in solid HD, with a one day passively maintained polarization

International Nuclear Information System (INIS)

Honig, A.; Alexander, N.; Fan, Q.; Wei, X.; Yu, Y.Y.

1993-01-01

At a previous workshop, we discussed evaporating solid HD with spin-polarized deuterons to produce a high density polarized deuteron gaseous internal target. Since then, we have achieved in solid HD 38% polarized D, whose spin-lattice relaxation time at 1.5 K in a field of 0.1 T is of the order of a day. Optimization of the procedure with the present apparatus should result in 60% D polarization, and longer polarization holding times. The polarized sample of approximately 0.2 cm 3 volume used here is extractable from the dilution refrigerator with a cold-transfer apparatus which maintains the sample at or below 5 K, insuring retention of the high polarization. It is subsequently insertable into a variety of systems, and employable as a polarized solid, liquid, or gas. We are exploring the possibility of extending the polarization maintenance time to about a month (with a matched 1 month preparation time), of polarizing metastably H as well as D, and of producing much larger samples, of the order of 100 cm 3

Decay of correlations between cross-polarized electromagnetic waves in a two-dimensional random medium.

Science.gov (United States)

Gorodnichev, E E

2018-04-01

The problem of multiple scattering of polarized light in a two-dimensional medium composed of fiberlike inhomogeneities is studied. The attenuation lengths for the density matrix elements are calculated. For a highly absorbing medium it is found that, as the sample thickness increases, the intensity of waves polarized along the fibers decays faster than the other density matrix elements. With further increase in the sample thickness, the off-diagonal elements which are responsible for correlations between the cross-polarized waves disappear. In the asymptotic limit of very thick samples the scattered light proves to be polarized perpendicular to the fibers. The difference in the attenuation lengths between the density matrix elements results in a nonmonotonic depth dependence of the degree of polarization. In the opposite case of a weakly absorbing medium, the off-diagonal element of the density matrix and, correspondingly, the correlations between the cross-polarized fields are shown to decay faster than the intensity of waves polarized along and perpendicular to the fibers.

Applications of Skyrme energy-density functional to fusion reactions spanning the fusion barriers

International Nuclear Information System (INIS)

Liu Min; Wang, Ning; Li Zhuxia; Wu Xizhen; Zhao Enguang

2006-01-01

The Skyrme energy density functional has been applied to the study of heavy-ion fusion reactions. The barriers for fusion reactions are calculated by the Skyrme energy density functional with proton and neutron density distributions determined by using restricted density variational (RDV) method within the same energy density functional together with semi-classical approach known as the extended semi-classical Thomas-Fermi method. Based on the fusion barrier obtained, we propose a parametrization of the empirical barrier distribution to take into account the multi-dimensional character of real barrier and then apply it to calculate the fusion excitation functions in terms of barrier penetration concept. A large number of measured fusion excitation functions spanning the fusion barriers can be reproduced well. The competition between suppression and enhancement effects on sub-barrier fusion caused by neutron-shell-closure and excess neutron effects is studied

Isobaric-Isothermal Molecular Dynamics Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

International Nuclear Information System (INIS)

Schmidt, J.; VandeVondele, J.; Kuo, I.W.; Sebastiani, D.; Siepmann, J.I.; Hutter, J.; Mundy, C.J.

2009-01-01

We present herein a comprehensive density functional theory study toward assessing the accuracy of two popular gradient-corrected exchange correlation functionals on the structure and density of liquid water at near ambient conditions in the isobaric-isothermal ensemble. Our results indicate that both PBE and BLYP functionals under predict the density and over structure the liquid. Adding the dispersion correction due to Grimme(1, 2) improves the predicted densities for both BLYP and PBE in a significant manner. Moreover, the addition of the dispersion correction for BLYP yields an oxygen-oxygen radial distribution function in excellent agreement with experiment. Thus, we conclude that one can obtain a very satisfactory model for water using BLYP and a correction for dispersion.

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)

Polarized proton spin density images the tyrosyl radical locations in bovine liver catalase

Directory of Open Access Journals (Sweden)

Oliver Zimmer

2016-09-01

Full Text Available A tyrosyl radical, as part of the amino acid chain of bovine liver catalase, supports dynamic proton spin polarization (DNP. Finding the position of the tyrosyl radical within the macromolecule relies on the accumulation of proton polarization close to it, which is readily observed by polarized neutron scattering. The nuclear scattering amplitude due to the polarization of protons less than 10 Å distant from the tyrosyl radical is ten times larger than the amplitude of magnetic neutron scattering from an unpaired polarized electron of the same radical. The direction of DNP was inverted every 5 s, and the initial evolution of the intensity of polarized neutron scattering after each inversion was used to identify those tyrosines which have assumed a radical state. Three radical sites, all of them close to the molecular centre and the haem, appear to be equally possible. Among these is tyr-369, the radical state of which had previously been proven by electron paramagnetic resonance.

Spin-polarized electron gas in Co2MSi/SrTiO3(M= Ti, V, Cr, Mn, and Fe) heterostructures

KAUST Repository

Nazir, S.

2016-06-08

Spin-polarized density functional theory is used to study the TiO2 terminated interfaces between the magnetic Heusler alloys Co2Si (M = Ti, V, Cr, Mn, and Fe) and the non-polar band insulator SrTiO3. The structural relaxation at the interface turns out to depend systematically on the lattice mis- match. Charge transfer from the Heusler alloys (mainly the M 3d orbitals) to the Ti dxy orbitals of the TiO2 interface layer is found to gradually grow from M = Ti to Fe, resulting in an electron gas with increasing density of spin-polarized charge carriers. (© 2016 WILEY-VCH Verlag GmbH &Co. KGaA, Weinheim). © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

On the possibility of contact-induced spin polarization in interfaces of armchair nanotubes with transition metal substrates

Energy Technology Data Exchange (ETDEWEB)

Kuzubov, Alexander A. [Siberian Federal University, 79 Svobodny Prospect, 660041 Krasnoyarsk (Russian Federation); Kirensky Institute of Physics, 50 Akademgorodok, 660036 Krasnoyarsk (Russian Federation); Kovaleva, Evgenia A., E-mail: kovaleva.evgeniya1991@mail.ru [Siberian Federal University, 79 Svobodny Prospect, 660041 Krasnoyarsk (Russian Federation); Kirensky Institute of Physics, 50 Akademgorodok, 660036 Krasnoyarsk (Russian Federation); Tomilin, Felix N.; Mikhaleva, Natalya S.; Kuklin, Artem V. [Siberian Federal University, 79 Svobodny Prospect, 660041 Krasnoyarsk (Russian Federation); Kirensky Institute of Physics, 50 Akademgorodok, 660036 Krasnoyarsk (Russian Federation)

2015-12-15

The interaction between armchair carbon and boron nitride nanotubes (NT) with ferromagnetic transition metal (TM) surfaces, namely, Ni(111) and Co(0001), was studied by means of density functional theory. Different configurations of composite compartments mutual arrangement were considered. Partial densities of states and spin density spatial distribution of optimized structures were investigated. Influence of ferromagnetic substrate on nanotubes’ electronic properties was discussed. The values of spin polarization magnitude at the Fermi level are also presented and confirm the patterns of spin density spatial distribution. - Highlights: • Interaction of armchair nanotubes with ferromagnetic metal surfaces was investigated. • Different configurations of nanotube's location were considered. • For all nanotubes the energy difference between configurations is negligible. • Nanotubes were found to be more or less spin-polarized regarding to the configuration. • BN nanotubes demonstrate vanishing of the band gap and contact-induced conductivity.

O+ trough zones in the polar cap ionosphere-magnetosphere coupling region

Science.gov (United States)

Horwitz, James; Zeng, Wen; Jaafari, Fajer

Regions of low-density troughs in O+ have been observed at 1 RE altitude in the polar cap ionosphere-magnetosphere region by the Thermal Ion Dynamics Experiment(TIDE) on the POLAR spacecraft. In this presentation, the UT Arlington Dynamic Fluid-Kinetic (DyFK) code is employed to investigate the formation of such O+ density troughs. We utilize convection paths of flux tubes in the high-latitude region as prescribed by an empirical convection model with solar wind inputs to track the evolution of ionospheric plasma transport and in particular O+ densities along these tubes with time/space. The flux tubes are subjected to auroral processes of precipitation and wave-driven ion heating when they pass through the auroral oval, which tends to elevate the plasma densities in these tubes. When the F-regions of such tubes traverse locations where the F-region is in darkness, recombination there causes the higher-altitude regions to drain and the densities to decline throughout. Owing to the varying effects of these processes, significant and low trough-like densities at higher altitudes developed along these flux tubes. The modeled densities near 6000 km altitudes will be compared with multiple POLAR passes featuring POLAR/TIDE-measured O+ densities for inside and outside of such trough regions.

Asymptotic behaviour in polarized and half-polarized U(1) symmetric vacuum spacetimes

International Nuclear Information System (INIS)

Isenberg, James; Moncrief, Vincent

2002-01-01

We use the Fuchsian algorithm to study the behaviour near the singularity of certain families of U(1) symmetric solutions of the vacuum Einstein equations (with the U(1) isometry group acting spatially). We consider an analytic family of polarized solutions with the maximum number of arbitrary functions consistent with the polarization condition (one of the 'gravitational degrees of freedom' is turned off) and show that all members of this family are asymptotically velocity term dominated (AVTD) as one approaches the singularity. We show that the same AVTD behaviour holds for a family of 'half-polarized' solutions, which is defined by adding one extra arbitrary function to those characterizing the polarized solutions. (The full set of nonpolarized solutions involves two extra arbitrary functions.) Using SL(2, R) Geroch transformations, we produce a further class of U(1) symmetric solutions with AVTD behaviour. We begin to address the issue of whether AVTD behaviour is independent of the choice of time foliation by showing that indeed AVTD behaviour is seen for a wide class of choices of harmonic time in the polarized and half-polarized (U(1) symmetric vacuum) solutions discussed here

Factorization properties and their probabilistic interpretation in polarized electroproduction and annihilation processes

International Nuclear Information System (INIS)

Antoniadis, I.; Kounnas, C.

1981-01-01

We describe the factorization properties of polarized deep-inelastic and semi-inclusive annihilation structure functions in the Bjorken limit. We present a simple physical interpretation of the factorization results that relates the factorized quantities to the terms appearing in a decomposition of an effective spin-density matrix of a virtual quark. We give, through one-loop level, all the calculable quantities needed to parametrize the scaling violation of the structure functions in both spacelike and timelike processes

Spin-polarized gapped Dirac spectrum of unsupported silicene

Energy Technology Data Exchange (ETDEWEB)

Podsiadły-Paszkowska, A., E-mail: agata.podsiadly@gmail.com; Krawiec, M., E-mail: mariusz.krawiec@umcs.pl

2016-06-15

Highlights: • Effects of spin–orbit interaction and atomic reconstruction of silicene on its electronic properties have been studied. • Spin-polarized gapped Dirac spectrum has been revealed. • Two different AFM phases have been obtained. - Abstract: We study effects of the spin–orbit interaction and the atomic reconstruction of silicene on its electronic spectrum. As an example we consider unsupported silicene pulled off from Pb(111) substrate. Using first principles density functional theory we show that the inversion symmetry broken arrangement of atoms and the spin–orbit interaction generate a spin-polarized electronic spectrum with an energy gap in the Dirac cone. These findings are particularly interesting in view of the quantum anomalous and quantum valley Hall effects and should be observable in weakly interacting silicene-substrate systems.

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

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

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.

Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics.

Science.gov (United States)

Carlson, Rebecca K; Li Manni, Giovanni; Sonnenberger, Andrew L; Truhlar, Donald G; Gagliardi, Laura

2015-01-13

Kohn-Sham density functional theory, resting on the representation of the electronic density and kinetic energy by a single Slater determinant, has revolutionized chemistry, but for open-shell systems, the Kohn-Sham Slater determinant has the wrong symmetry properties as compared to an accurate wave function. We have recently proposed a theory, called multiconfiguration pair-density functional theory (MC-PDFT), in which the electronic kinetic energy and classical Coulomb energy are calculated from a multiconfiguration wave function with the correct symmetry properties, and the rest of the energy is calculated from a density functional, called the on-top density functional, that depends on the density and the on-top pair density calculated from this wave function. We also proposed a simple way to approximate the on-top density functional by translation of Kohn-Sham exchange-correlation functionals. The method is much less expensive than other post-SCF methods for calculating the dynamical correlation energy starting with a multiconfiguration self-consistent-field wave function as the reference wave function, and initial tests of the theory were quite encouraging. Here, we provide a broader test of the theory by applying it to bond energies of main-group molecules and transition metal complexes, barrier heights and reaction energies for diverse chemical reactions, proton affinities, and the water dimerization energy. Averaged over 56 data points, the mean unsigned error is 3.2 kcal/mol for MC-PDFT, as compared to 6.9 kcal/mol for Kohn-Sham theory with a comparable density functional. MC-PDFT is more accurate on average than complete active space second-order perturbation theory (CASPT2) for main-group small-molecule bond energies, alkyl bond dissociation energies, transition-metal-ligand bond energies, proton affinities, and the water dimerization energy.

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.

Optically pumped electron spin polarized targets for use in the production of polarized ion beams

International Nuclear Information System (INIS)

Anderson, L.W.

1979-01-01

The production of relatively dense electron spin polarized alkali metal vapor targets by optical pumping with intense cw dye lasers is discussed. The target density and electron spin polarization depend on the dye laser intensity and bandwidth, the magnetic field at the target, and the electron spin depolarization time. For example in a magnetic field of 1.5 x 10 3 G, and using 1 W dye laser with a bandwidth of 10 10 Hz one can construct an electron spin polarized Na vapor target with a target thickness of 1.6 x 10 13 atoms/cm 2 and an average electron spin polarization of about 90% even though the Na atoms are completely depolarized at every wall collision. Possible uses of the electron spin polarized targets for the production of intense beams of polarized H - or 3 He - ions are discussed. (orig.)

Treatment of Layered Structures Using a Semilocal meta-GGA Density Functional

DEFF Research Database (Denmark)

Madsen, Georg; Ferrighi, Lara; Hammer, Bjørk

2010-01-01

Density functional theory calculations on solids consisting of covalently bonded layers held together by dispersive interactions are presented. Utilizing the kinetic energy density in addition to the density and its gradients gives the meta-generalized gradient approximation (MGGA) M06-L enough...

Persistent organic pollutants and penile bone mineral density in East Greenland and Canadian polar bears (Ursus maritimus) during 1996-2015.

Science.gov (United States)

Daugaard-Petersen, Tobias; Langebæk, Rikke; Rigét, Frank F; Dyck, Markus; Letcher, Robert J; Hyldstrup, Lars; Jensen, Jens-Erik Bech; Dietz, Rune; Sonne, Christian

2018-05-01

Persistent organic pollutants (POPs) are long-range transported to the Arctic via atmospheric and oceanic currents, where they biomagnify to high concentrations in the tissues of apex predators such as polar bears (Ursus maritimus). A major concern of POP exposure is their physiological effects on vital organ-tissues posing a threat to the health and survival of polar bears. Here we examined the relationship between selected POPs and baculum bone mineral density (BMD) in the East Greenland and seven Canadian subpopulations of polar bears. BMD was examined in 471 bacula collected between years 1996-2015 while POP concentrations in adipose tissue were determined in 67-192 of these individuals collected from 1999 to -2015. A geographical comparison showed that baculum BMD was significantly lowest in polar bears from East Greenland (EG) when compared to Gulf of Boothia (GB), Southern Hudson (SH) and Western Hudson (WH) Bay subpopulations (all p bears as a reference group gave a T-score of -1.44 which indicate risk of osteopenia. Concentrations of ΣPCB 74 (polychlorinated biphenyls), ΣDDT 3 (dichlorodiphenyltrichloroethanes), p,p'-DDE (dichlorodiphenyldichloroethylene), ΣHCH 3 (hexachlorohexane) and α-HCH was significantly highest in EG bears while ΣPBDE (polybrominated diphenyl ethers), BDE-47 and BDE-153 was significantly highest in SH bears (all p polar bears despite the positive statistical correlations of BMD vs. POPs. Other important factors such as nutritional status, body mass and body condition was not available for the statistical modelling. Since on-going environmental changes are known to affect these, future studies need to incorporate nutritional, endocrine and genetic parameters to further understand how POP exposure may disrupt bone homeostasis and affect baculum BMD across polar bear subpopulations. Copyright © 2018 Elsevier Ltd. All rights reserved.

Spin polarization, orbital occupation and band gap opening in vanadium dioxide: The effect of screened Hartree-Fock exchange

KAUST Repository

Wang, Hao

2014-07-01

The metal-insulator transition of VO2 so far has evaded an accurate description by density functional theory. The screened hybrid functional of Heyd, Scuseria and Ernzerhof leads to reasonable solutions for both the low-temperature monoclinic and high-temperature rutile phases only if spin polarization is excluded from the calculations. We explore whether a satisfactory agreement with experiment can be achieved by tuning the fraction of Hartree Fock exchange (α) in the density functional. It is found that two branches of locally stable solutions exist for the rutile phase for 12.5%≤α≤20%. One is metallic and has the correct stability as compared to the monoclinic phase, the other is insulating with lower energy than the metallic branch. We discuss these observations based on the V 3d orbital occupations and conclude that α=10% is the best possible choice for spin-polarized VO2 calculations. © 2014 Elsevier B.V. All rights reserved.

A Precision Measurement of the Neutron Spin Structure Functions Using a Polarized HE-3 Target

Energy Technology Data Exchange (ETDEWEB)

Smith, T

2003-11-05

This thesis describes a precision measurement of the neutron spin dependent structure function, g{sub 1}{sup n}(x). The measurement was made by the E154 collaboration at SLAC using a longitudinally polarized, 48.3 GeV electron beam, and a {sup 3}He target polarized by spin exchange with optically pumped rubidium. A target polarization as high as 50% was achieved. The elements of the experiment which pertain to the polarized {sup 3}He target will be described in detail in this thesis. To achieve a precision measurement, it has been necessary to minimize the systematic error from the uncertainty in the target parameters. All of the parameters of the target have been carefully measured, and the most important parameters of the target have been measured using multiple techniques. The polarization of the target was measured using nuclear magnetic resonance techniques, and has been calibrated using both proton NMR and by measuring the shift of the Rb Zeeman resonance frequency due to the {sup 3}He polarization. The fraction of events which originated in the {sup 3}He, as measured by the spectrometers, has been determined using a physical model of the target and the spectrometers. It was also measured during the experiment using a variable pressure {sup 3}He reference cell in place of the polarized {sup 3}He target. The spin dependent structure function g{sub 1}{sup n}(z) was measured in the Bjorken x range of 0.014 < x < 0.7 with an average Q{sup 2} of 5 (GeV/c){sup 2}. One of the primary motivations for this experiment was to test the Bjorken sum rule. Because the experiment had smaller statistical errors and a broader kinematic coverage than previous experiments, the behavior of the spin structure function g{sub 1}{sup n}(x) could be studied in detail at low values of the Bjorken scaling variable x. It was found that g{sub 1}{sup n}(x) has a strongly divergent behavior at low values of x, calling into question the methods commonly used to extrapolate the value of g