653 research outputs found
Hubbard-U calculations for Cu from first-principles Wannier functions
We present first-principles calculations of optimally localized Wannier
functions for Cu and use these for an ab-initio determination of Hubbard
(Coulomb) matrix elements. We use a standard linearized muffin-tin orbital
calculation in the atomic-sphere approximation (LMTO-ASA) to calculate Bloch
functions, and from these determine maximally localized Wannier functions using
a method proposed by Marzari and Vanderbilt. The resulting functions were
highly localized, with greater than 89% of the norm of the function within the
central site for the occupied Wannier states. Two methods for calculating
Coulomb matrix elements from Wannier functions are presented and applied to fcc
Cu. For the unscreened on-site Hubbard for the Cu 3d-bands we have obtained
about 25eV. These results are also compared with results obtained from a
constrained local-density approximation (LDA) calculation.Comment: 13 pages, 8 figures, 5 table
Response function analysis of excited-state kinetic energy functional constructed by splitting k-space
Over the past decade, fundamentals of time independent density functional
theory for excited state have been established. However, construction of the
corresponding energy functionals for excited states remains a challenging
problem. We have developed a method for constructing functionals for excited
states by splitting k-space according to the occupation of orbitals. In this
paper we first show the accuracy of kinetic energy functional thus obtained. We
then perform a response function analysis of the kinetic energy functional
proposed by us and show why method of splitting the k-space could be the method
of choice for construction of energy functionals for excited states.Comment: 11 page
Exchange-correlation energy densities for two-dimensional systems from quantum dot ground-states
In this paper we present a new approach how to extract polarization-dependent
exchange-correlation energy densities for two-dimensional systems from
reference densities and energies of quantum dots provided by exact
diagonalization. Compared with results from literature we find systematic
corrections for all polarizations in the regime of high densities.Comment: 7 figures. submitted to Phys. Rev.
A Novel 2D Folding Technique for Enhancing Fermi Surface Signatures in the Momentum Density: Application to Compton Scattering Data from an Al-3at%Li Disordered Alloy
We present a novel technique for enhancing Fermi surface (FS) signatures in
the 2D distribution obtained after the 3D momentum density in a crystal is
projected along a specific direction in momentum space. These results are
useful for investigating fermiology via high resolution Compton scattering and
positron annihilation spectroscopies. We focus on the particular case of the
(110) projection in an fcc crystal where the standard approach based on the use
of the Lock-Crisp-West (LCW) folding theorem fails to give a clear FS image due
to the strong overlap with FS images obtained through projection from higher
Brillouin zones. We show how these superposed FS images can be disentangled by
using a selected set of reciprocal lattice vectors in the folding process. The
applicability of our partial folding scheme is illustrated by considering
Compton spectra from an Al-3at%Li disordered alloy single crystal. For this
purpose, high resolution Compton profiles along nine directions in the (110)
plane were measured. Corresponding highly accurate theoretical profiles in
Al-3at%Li were computed within the local density approximation (LDA)-based
Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA)
first-principles framework. A good level of overall accord between theory and
experiment is obtained, some expected discrepancies reflecting electron
correlation effects notwithstanding, and the partial folding scheme is shown to
yield a clear FS image in the (110) plane in Al-3%Li.Comment: 24 pages, 8 figures, to appear in Phys. Rev.
Combustion of fuel blends containing digestate pyrolysis oil in a multi-cylinder compression ignition engine
Digestate from the anaerobic digestion conversion process is widely used as a farm land fertiliser. This study proposes an alternative use as a source of energy. Dried digestate was pyrolysed and the resulting oil was blended with waste cooking oil and butanol (10, 20 and 30 vol.%). The physical and chemical properties of the pyrolysis oil blends were measured and compared with pure fossil diesel and waste cooking oil. The blends were tested in a multi-cylinder indirect injection compression ignition engine.Engine combustion, exhaust gas emissions and performance parameters were measured and compared with pure fossil diesel operation. The ASTM copper corrosion values for 20% and 30% pyrolysis blends were 2c, compared to 1b for fossil diesel. The kinematic viscosities of the blends at 40 C were 5–7 times higher than that of fossil diesel. Digested pyrolysis oil blends produced lower in-cylinder peak pressures than fossil diesel and waste cooking oil operation. The maximum heat release rates of the blends were approximately 8% higher than with fossil diesel. The ignition delay periods of the blends were higher; pyrolysis oil blends started to combust late and once combustion started burnt quicker than fossil diesel. The total burning duration of the 20% and 30% blends were decreased by 12% and 3% compared to fossil diesel. At full engine load, the brake thermal efficiencies of the blends were decreased by about 3–7% when compared to fossil diesel. The pyrolysis blends gave lower smoke levels; at full engine load, smoke level of the 20% blend was 44% lower than fossil diesel. In comparison to fossil diesel and at full load, the brake specific fuel consumption (wt.) of the 30% and 20% blends were approximately 32% and 15% higher. At full engine load, the CO emission of the 20% and 30% blends were decreased by 39% and 66% with respect to the fossil diesel. Blends CO2 emissions were similar to that of fossil diesel; at full engine load, 30% blend produced approximately 5% higher CO2 emission than fossil diesel. The study concludes that on the basis of short term engine experiment up to 30% blend of pyrolysis oil from digestate of arable crops can be used in a compression ignition engine
Light-Front Approach for Heavy Pentaquark Transitions
Assuming the two diquark structure for the pentaquark state as advocated in
the Jaffe-Wilczek model, there exist exotic parity-even anti-sextet and
parity-odd triplet heavy pentaquark baryons. The theoretical estimate of
charmed and bottom pentaquark masses is quite controversial and it is not clear
whether the ground-state heavy pentaquark lies above or below the strong-decay
threshold. We study the weak transitions of heavy pentaquark states using the
light-front quark model. In the heavy quark limit, heavy-to-heavy pentaquark
transition form factors can be expressed in terms of three Isgur-Wise
functions: two of them are found to be normalized to unity at zero recoil,
while the third one is equal to 1/2 at the maximum momentum transfer, in
accordance with the prediction of the large-Nc approach or the quark model.
Therefore, the light-front model calculations are consistent with the
requirement of heavy quark symmetry. Numerical results for form factors and
Isgur-Wise functions are presented. Decay rates of the weak decays Theta_b+ to
Theta_c0 pi+ (rho+), Theta_c0 to Theta+ pi- (rho-), Sigma'_{5b}+ to
Sigma'_{5c}0 pi+ (rho+) and Sigma'_{5c}0 to N_8+ pi- (rho-) with Theta_Q,
Sigma'_{5Q} and N_8 being the heavy anti-sextet, heavy triplet and light
octet pentaquarks, respectively, are obtained. For weakly decaying Theta_b+ and
Theta_c0, the branching ratios of Theta_b+ to Theta_c0 pi+, Theta_c0 to Theta+
pi- are estimated to be at the level of 10^{-3} and a few percents,
respectively.Comment: 33 pages, 3 figures, version to be published in Phys. Rev.
Mathematical modelling of primary production in Green Bay (Lake Michigan, USA), a phosphorus-and light-limited system
Application of mathematical models in the design and evaluation of lake restoration programmes must include due consideration of three basic concepts of model development; 1) that the model framework is appropriately matched to the intended management use, 2) that selection of the proper degree of model complexity is fundamental to the achievement of model credibility and 3) that field and laboratory studies must be designed and interpreted with the aid of the model to insure development of a comprehensive, integrated tool.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/41726/1/10452_2005_Article_BF02291163.pd
The COMPASS Experiment at CERN
The COMPASS experiment makes use of the CERN SPS high-intensitymuon and
hadron beams for the investigation of the nucleon spin structure and the
spectroscopy of hadrons. One or more outgoing particles are detected in
coincidence with the incoming muon or hadron. A large polarized target inside a
superconducting solenoid is used for the measurements with the muon beam.
Outgoing particles are detected by a two-stage, large angle and large momentum
range spectrometer. The setup is built using several types of tracking
detectors, according to the expected incident rate, required space resolution
and the solid angle to be covered. Particle identification is achieved using a
RICH counter and both hadron and electromagnetic calorimeters. The setup has
been successfully operated from 2002 onwards using a muon beam. Data with a
hadron beam were also collected in 2004. This article describes the main
features and performances of the spectrometer in 2004; a short summary of the
2006 upgrade is also given.Comment: 84 papes, 74 figure
Search for a W' boson decaying to a bottom quark and a top quark in pp collisions at sqrt(s) = 7 TeV
Results are presented from a search for a W' boson using a dataset
corresponding to 5.0 inverse femtobarns of integrated luminosity collected
during 2011 by the CMS experiment at the LHC in pp collisions at sqrt(s)=7 TeV.
The W' boson is modeled as a heavy W boson, but different scenarios for the
couplings to fermions are considered, involving both left-handed and
right-handed chiral projections of the fermions, as well as an arbitrary
mixture of the two. The search is performed in the decay channel W' to t b,
leading to a final state signature with a single lepton (e, mu), missing
transverse energy, and jets, at least one of which is tagged as a b-jet. A W'
boson that couples to fermions with the same coupling constant as the W, but to
the right-handed rather than left-handed chiral projections, is excluded for
masses below 1.85 TeV at the 95% confidence level. For the first time using LHC
data, constraints on the W' gauge coupling for a set of left- and right-handed
coupling combinations have been placed. These results represent a significant
improvement over previously published limits.Comment: Submitted to Physics Letters B. Replaced with version publishe
Search for the standard model Higgs boson decaying into two photons in pp collisions at sqrt(s)=7 TeV
A search for a Higgs boson decaying into two photons is described. The
analysis is performed using a dataset recorded by the CMS experiment at the LHC
from pp collisions at a centre-of-mass energy of 7 TeV, which corresponds to an
integrated luminosity of 4.8 inverse femtobarns. Limits are set on the cross
section of the standard model Higgs boson decaying to two photons. The expected
exclusion limit at 95% confidence level is between 1.4 and 2.4 times the
standard model cross section in the mass range between 110 and 150 GeV. The
analysis of the data excludes, at 95% confidence level, the standard model
Higgs boson decaying into two photons in the mass range 128 to 132 GeV. The
largest excess of events above the expected standard model background is
observed for a Higgs boson mass hypothesis of 124 GeV with a local significance
of 3.1 sigma. The global significance of observing an excess with a local
significance greater than 3.1 sigma anywhere in the search range 110-150 GeV is
estimated to be 1.8 sigma. More data are required to ascertain the origin of
this excess.Comment: Submitted to Physics Letters
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