89 research outputs found
The scaling properties of exchange and correlation holes of the valence shell of second row atoms
We study the exchange and correlation hole of the valence shell of second row
atoms using variational Monte Carlo techniques, especially correlated
estimates, and norm-conserving pseudopotentials. The well-known scaling of the
valence shell provides a tool to probe the behavior of exchange and correlation
as a functional of the density and thus test models of density functional
theory. The exchange hole shows an interesting competition between two scaling
forms -- one caused by self-interaction and another that is approximately
invariant under particle number, related to the known invariance of exchange
under uniform scaling to high density and constant particle number. The
correlation hole shows a scaling trend that is marked by the finite size of the
atom relative to the radius of the hole. Both trends are well captured in the
main by the Perdew-Burke-Ernzerhof generalized-gradient approximation model for
the exchange-correlation hole and energy.Comment: 18 pages, 8 figure
Scaling method for the pair-density-functional theory in combination with energy functionals satisfying the virial theorem: Checking the validity via atomic-structure calculations
We perform atomic-structure calculations for the neutral Ne, Mg, and Ar atoms on the basis of the recently proposed correction method (scaling method) for the pair-density (PD) -functional theory [Phys. Rev. A 84, 044502 (2011)]. The formal features of the scaling method are that the search region of PDs is substantially extended and that the resultant variationally best PD, which can be obtained without the heavy calculation tasks, satisfies the virial theorem rigorously. To enjoy the benefit of these features, we also develop the approximate form of the kinetic energy functional. It is shown by the atomic-structure calculations that the scaling method can improve well not only various energy functionals but also the spatial profiles of the electron density and exchange-correlation hole. Especially it is found that the scaling method makes preferential modifications to the energetically effective regions of the electron density and exchange-correlation hole. These results suggest that the scaling method efficiently puts the PD close to the correct ground-state PD. DOI: 10.1103/PhysRevA.87.03251
Application of emulsified acids on sandstone formation at elevated temperature conditions: an experimental study
Emulsified acid has attracted considerable attention of the oil and gas industry due to its delayed nature that allows deeper penetration of acid into the formation which essentially facilitate further enhancing the well productivity, and at the same time minimizes the corrosion issues. However, emulsified acid has only been extensively studied and applied on carbonate formations. Considering more than half of the reservoirs worldwide are sandstone reservoirs, studying the effects of emulsified acid on sandstone under high-temperature conditions would unlock the potential of emulsified acid and help generate more value for the oil and gas industry by improving the well productivity from sandstone reservoirs. To ensure the applicability of the emulsified acid on the real sandstone reservoir, which usually has a temperature higher than ambient conditions, the stability of emulsified acids is investigated under 300 °F. Then, the stable emulsified acid samples are developed and their impact on the properties of Berea sandstone core samples, including porosity, pore-size distribution, permeability and wettability, are investigated. The core samples have undergone pre-flush (10% HCl:5% CH3COOH) before the main flush (emulsified acid). The emulsified acids are prepared using hydrofluoric acid, hydrochloric acid, phosphoric acid, cationic surfactant and chelating agent. Fourteen core samples are saturated with different emulsified acids under vacuum conditions for 3 days to ensure maximum saturation. The porosity, permeability and wettability of each core sample are measured before and after the reaction with acid. Nuclear magnetic resonance analysis has been applied to evaluate the change in pore size distribution. This study has demonstrated that the emulsified acids are capable of improving the porosity and permeability of Berea sandstone core sample. The pore size distribution has also been affected by the application of emulsified acid, where more large pores have been evolved to the core samples due to the reaction of acids with the sandstone which ultimately helps in improving the productivity of hydrocarbons. This indicates less precipitation of the secondary reaction products resulting better enhancement in sandstone flow properties. These results demonstrate the potential of emulsified acid during sandstone acidizing as emulsified acid significantly improved the sandstone properties which can essentially enhance the well productivity
Separation of the Exchange-Correlation Potential into Exchange plus Correlation: an Optimized Effective Potential Approach
Most approximate exchange-correlation functionals used within density
functional theory are constructed as the sum of two distinct contributions for
exchange and correlation. Separating the exchange component from the entire
functional is useful since, for exchange, exact relations exist under uniform
density scaling and spin scaling. In the past, accurate exchange-correlation
potentials have been generated from essentially exact densities constructed
using information from either quantum chemistry or quantum Monte Carlo
calculations but they have not been correctly decomposed into their separate
exchange and correlation components, except for two-electron systems. exchange
and correlation components (except for two-electron systems). Using a recently
proposed method, equivalent to the solution of an optimized effective potential
problem with the corresponding orbitals replaced by the exact Kohn-Sham
orbitals, we obtain the separation according to the density functional theory
definition. We compare the results for the Ne and Be atoms with those obtained
by the previously used approximate separation scheme
A review of assessment methods for river hydromorphology
The work leading to this paper has received funding for the EU’s FP7 under Grant Agreement No. 282656 (REFORM
Exact exchange-correlation potential of a ionic Hubbard model with a free surface
We use Lanczos exact diagonalization to compute the exact
exchange-correlation (xc) potential of a Hubbard chain with large binding
energy ("the bulk") followed by a chain with zero binding energy ("the
vacuum"). Several results of density functional theory in the continuum
(sometimes controversial) are verified in the lattice. In particular we show
explicitly that the fundamental gap is given by the gap in the Kohn-Sham
spectrum plus a contribution due to the jump of the xc-potential when a
particle is added. The presence of a staggered potential and a nearest-neighbor
interaction V allows to simulate a ionic solid. We show that in the ionic
regime in the small hopping amplitude limit the xc-contribution to the gap
equals V, while in the Mott regime it is determined by the Hubbard U
interaction. In addition we show that correlations generates a new potential
barrier at the surface
Influence of natural hydromorphological dynamics on biota and ecosystem function. Part 1 (chapters 1 to 3 of 6). Deliverable 2.2 Part 1 of REFORM (REstoring rivers FOR effective catchment Management), a Collaborative project (large-scale integrating project) funded by the European Commission within the 7th Framework Programme under Grant Agreement 282656
This report assembles evidence from published sources and available data sets to demonstrate how vegetation interacts with hydromorphology to constrain numerous aspects of river morphology and dynamics, so providing a vital component of any river management and restoration efforts
A multi-scale hierarchical framework for developing understanding of river behaviour to support river management
The work leading to this paper was funded through the European Union’s FP7 programme under Grant Agreement No. 282656 (REFORM). The framework methodology was developed within the context of Deliverable D2.1 of the REFORM programme, and all partners who contributed to the development of the four parts of this deliverable are included in the author list of this paper. More details on the REFORM framework can be obtained from part 1 of Deliverable D2.1 (Gurnell et al. 2014), which is downloadable from http://www.reformrivers.eu/results/deliverables
Energy densities in the strong-interaction limit of density functional theory
We discuss energy densities in the strong-interaction limit of density
functional theory, deriving an exact expression within the definition (gauge)
of the electrostatic potential of the exchange-correlation hole. Exact results
for small atoms and small model quantum dots are compared with available
approximations defined in the same gauge. The idea of a local interpolation
along the adiabatic connection is discussed, comparing the energy densities of
the Kohn-Sham, the physical, and the strong-interacting systems. We also use
our results to analyze the local version of the Lieb-Oxford bound, widely used
in the construction of approximate exchange-correlation functionals.Comment: 12 page
Effects of the fungicide metiram in outdoor freshwater microcosms: responses of invertebrates, primary producers and microbes
The ecological impact of the dithiocarbamate fungicide metiram was studied in outdoor freshwater microcosms, consisting of 14 enclosures placed in an experimental ditch. The microcosms were treated three times (interval 7 days) with the formulated product BAS 222 28F (Polyram®). Intended metiram concentrations in the overlying water were 0, 4, 12, 36, 108 and 324 μg a.i./L. Responses of zooplankton, macroinvertebrates, phytoplankton, macrophytes, microbes and community metabolism endpoints were investigated. Dissipation half-life (DT50) of metiram was approximately 1–6 h in the water column of the microcosm test system and the metabolites formed were not persistent. Multivariate analysis indicated treatment-related effects on the zooplankton (NOECcommunity = 36 μg a.i./L). Consistent treatment-related effects on the phytoplankton and macroinvertebrate communities and on the sediment microbial community could not be demonstrated or were minor. There was no evidence that metiram affected the biomass, abundance or functioning of aquatic hyphomycetes on decomposing alder leaves. The most sensitive populations in the microcosms comprised representatives of Rotifera with a NOEC of 12 μg a.i./L on isolated sampling days and a NOEC of 36 μg a.i./L on consecutive samplings. At the highest treatment-level populations of Copepoda (zooplankton) and the blue-green alga Anabaena (phytoplankton) also showed a short-term decline on consecutive sampling days (NOEC = 108 μg a.i./L). Indirect effects in the form of short-term increases in the abundance of a few macroinvertebrate and several phytoplankton taxa were also observed. The overall community and population level no-observed-effect concentration (NOECmicrocosm) was 12–36 μg a.i./L. At higher treatment levels, including the test systems that received the highest dose, ecological recovery of affected measurement endpoints was fast (effect period < 8 weeks)
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