Ground state of the half-filled extended Hubbard model beyond the Hartree-Fock approximation

The local approach for the intraatomic correlation is applied to study the ground state phase diagram of the extended Hubbard model with a half-filled band. The long-range orders are not destroyed by the correlation effect in the limit of weak interaction, though the values of the order parameters are reduced from those of the Hartree-Fock approximation, especially for the antiferromagnetic-state. We find that the antiferromagnetic-charge order phase boundary is only slightly shifted towards the charge ordered state, while the phase boundary between the singlet superconducting and the charge ordered phases remains the same as that derived from the Hartree-Fock approximation.     

Error introduced into determination of pore size distribution by size exclusion chromatography

Simultaneous use of large standard molecules and small particles of the product examined gives rise to errors in pore size determination by size exclusion chromatography. This error is calculated for packings of spherical particles, thus making corrections possible.     

Mechanism of the Verwey transition in magnetite

By combining ab initio results for the electronic structure and phonon spectrum with the group theory, we establish the origin of the Verwey transition in Fe3O4. Two primary order parameters with X3 and Delta5 symmetries are identified. They induce the phase transformation from the high-temperature cubic to the low-temperature monoclinic structure. The on-site Coulomb interaction U between 3d electrons at Fe ions plays a crucial role in this transition--it amplifies the coupling of phonons to conduction electrons and thus opens a gap at the Fermi energy.     

Universality Under Conditions of Self-tuning

We study systems with a continuous phase transition that tune their parameters to maximize a quantity that diverges solely at a unique critical point. Varying the size of these systems with dynamically adjusting parameters, the same finite-size scaling is observed as in systems where all relevant parameters are fixed at their critical values. This scheme is studied using a self-tuning variant of the Ising model. It is contrasted with a scheme where systems approach criticality through a target value for the order parameter that vanishes with increasing system size. In the former scheme, the universal exponents are observed in naïve finite-size scaling studies, whereas in the latter they are not.     

On Dual Gabor Frame Pairs Generated by Polynomials

We provide explicit constructions of particularly convenient dual pairs of Gabor frames. We prove that arbitrary polynomials restricted to sufficiently large intervals will generate Gabor frames, at least for small modulation parameters. Unfortunately, no similar function can generate a dual Gabor frame, but we prove that almost any such frame has a dual generated by a B-spline. Finally, for frames generated by any compactly supported function φ whose integer-translates form a partition of unity, e.g., a B-spline, we construct a class of dual frame generators, formed by linear combinations of translates of φ. This allows us to chose a dual generator with special properties, for example, the one with shortest support, or a symmetric one in case the frame itself is generated by a symmetric function. One of these dual generators has the property of being constant on the support of the frame generator.     

Body fitted link-cell algorithm for particulate flow simulation in curved pipeline domain

The link-cell (LC) algorithm is widely used in discrete element method (DEM) simulation, in order to increase computational efficiency. The common way is to divide the entire computational domain into a series of square sub-cells. A huge index matrix, Ω$\Omega$, is required to store the information of particles located in each of these sub-cells. However, most of these sub-cells are always empty for some anomalistic computational domain, such as particulate flow in a pipeline. These empty sub-cells also consume the limited memory bandwidth and lower the computational power. In order to reduce the size of the index matrix, a body fitted link-cell (BFLC) algorithm is established to identify the neighbors quickly. Furthermore, a simplified algorithm for simulation of two dimensional particulate flow in curved pipelines is presented. Lastly, an example is presented to validate the BFLC algorithm.     

Computational Prediction of 1H and 13C NMR Chemical Shifts for Protonated Alkylpyrroles: Electron Correlation and Not Solvation is the Salvation

Prediction of chemical shifts in organic cations is known to be a challenge. In this article we meet this challenge for α-protonated alkylpyrroles, a class of compounds not yet studied in this context, and present a combined experimental and theoretical study of the ¹³C and ¹H chemical shifts in three selected pyrroles. We have investigated the importance of the solvation model, basis set, and quantum chemical method with the goal of developing a simple computational protocol, which allows prediction of ¹³C and ¹H chemical shifts with sufficient accuracy for identifying such compounds in mixtures. We find that density functional theory with the B3LYP functional is not sufficient for reproducing all ¹³C chemical shifts, whereas already the simplest correlated wave function model, Møller–Plesset perturbation theory (MP2), leads to almost perfect agreement with the experimental data. Treatment of solvent effects generally improves the agreement with experiment to some extent and can in most cases be accomplished by a simple polarizable continuum model. The only exception is the NH proton, which requires inclusion of explicit solvent molecules in the calculation.     

Rate coefficients for reactions of OH radicals with CH3D,CH2D2, CHD3, and CD4

Fourier transform infrared (FTIR) smog chamber techniques were used to investigate the atmospheric chemistry of the isotopologues of methane. Relative rate measurements were performed to determine the kinetics of the reaction of the isotopologues of methane with OH radicals in cm³ molecule⁻¹ s⁻¹ units: k(CH₃D + OH) = (5.19 ± 0.90) × 10⁻¹⁵, k(CH₂D₂ + OH) = (4.11 ± 0.74) × 10⁻¹⁵, k(CHD₃ + OH) = (2.14 ± 0.43) × 10⁻¹⁵, and k(CD₄ + OH) = (1.17 ± 0.19) × 10⁻¹⁵ in 700 Torr of air diluent at 296 ± 2 K. Using the determined OH rate coefficients, the atmospheric lifetimes for CH_4–xD_x (x = 1–4) were estimated to be 6.1, 7.7, 14.8, and 27.0 years, respectively. The results are discussed in relation to previous measurements of these rate coefficients.