Robust ab initio calculation of condensed matter: transparent convergence through semicardinal multiresolution analysis

We present the first wavelet-based all-electron density-functional calculations to include gradient corrections and the first in a solid. Direct comparison shows this approach to be unique in providing systematic ``transparent'' convergence, convergence with a priori prediction of errors, to beyond chemical (millihartree) accuracy. The method is ideal for exploration of materials under novel conditions where there is little experience with how traditional methods perform and for the development and use of chemically accurate density functionals, which demand reliable access to such precision.Comment: 4 pages, 3 figures, 4 tables. Submitted to Phys. Rev. Lett. (updated to include GGA

Calculations of giant magnetoresistance in Fe/Cr trilayers using layer potentials determined from {\it ab-initio} methods

The ab initio full-potential linearized augmented plane-wave method explicitly designed for the slab geometry was employed to elucidate the physical origin of the layer potentials for the trilayers nFe/3Cr/nFe(001), where n is the number of Fe monolayers. The thickness of the transition-metal ferromagnet has been ranged from $n=1$ up to n=8 while the spacer thickness was fixed to 3 monolayers. The calculated potentials were inserted in the Fuchs-Sondheimer formalism in order to calculate the giant magnetoresistance (GMR) ratio. The predicted GMR ratio was compared with the experiment and the oscillatory behavior of the GMR as a function of the ferromagnetic layer thickness was discussed in the context of the layer potentials. The reported results confirm that the interface monolayers play a dominant role in the intrinsic GMR.Comment: 17 pages, 7 figures, 3 tables. accepted in J. Phys.: Cond. Matte

Ab Initio Study of Screw Dislocations in Mo and Ta: A new picture of plasticity in bcc transition metals

We report the first ab initio density-functional study of screw dislocations cores in the bcc transition metals Mo and Ta. Our results suggest a new picture of bcc plasticity with symmetric and compact dislocation cores, contrary to the presently accepted picture based on continuum and interatomic potentials. Core energy scales in this new picture are in much better agreement with the Peierls energy barriers to dislocation motion suggested by experiments.Comment: 3 figures, 3 table

Topological mass in seven dimensions and dualities in four dimensions

The massive topologically and self dual theories en seven dimensions are considered. The local duality between these theories is established and the dimensional reduction lead to the different dualities for massive antisymmetric fields in four dimensions.Comment: 7 page

Ferromagnetic transition of a two-component Fermi gas of Hard Spheres

We use microscopic many-body theory to analyze the problem of itinerant ferromagnetism in a repulsive atomic Fermi gas of Hard Spheres. Using simple arguments, we show that the available theoretical predictions for the onset of the ferromagnetic transition predict a transition point at a density ($k_F a \sim 1$) that is too large to be compatible with the universal low-density expansion of the energy. We present new variational calculations for the hard-sphere Fermi gas, in the framework of Fermi hypperneted chain theory, that shift the transition to higher densities ($k_F a \sim 1.8$). Backflow correlations, which are mainly active in the unpolarized system, are essential for this shift

Robust nonparametric detection of objects in noisy images

We propose a novel statistical hypothesis testing method for detection of objects in noisy images. The method uses results from percolation theory and random graph theory. We present an algorithm that allows to detect objects of unknown shapes in the presence of nonparametric noise of unknown level and of unknown distribution. No boundary shape constraints are imposed on the object, only a weak bulk condition for the object's interior is required. The algorithm has linear complexity and exponential accuracy and is appropriate for real-time systems. In this paper, we develop further the mathematical formalism of our method and explore important connections to the mathematical theory of percolation and statistical physics. We prove results on consistency and algorithmic complexity of our testing procedure. In addition, we address not only an asymptotic behavior of the method, but also a finite sample performance of our test.Comment: This paper initially appeared in 2010 as EURANDOM Report 2010-049. Link to the abstract at EURANDOM repository: http://www.eurandom.tue.nl/reports/2010/049-abstract.pdf Link to the paper at EURANDOM repository: http://www.eurandom.tue.nl/reports/2010/049-report.pd

On the Usability of Probably Approximately Correct Implication Bases

We revisit the notion of probably approximately correct implication bases from the literature and present a first formulation in the language of formal concept analysis, with the goal to investigate whether such bases represent a suitable substitute for exact implication bases in practical use-cases. To this end, we quantitatively examine the behavior of probably approximately correct implication bases on artificial and real-world data sets and compare their precision and recall with respect to their corresponding exact implication bases. Using a small example, we also provide qualitative insight that implications from probably approximately correct bases can still represent meaningful knowledge from a given data set.Comment: 17 pages, 8 figures; typos added, corrected x-label on graph

Evidence for magnetic clusters in BaCoO3_3

Magnetic properties of the transition metal oxide BaCoO$_3$ are analyzed on the basis of the experimental and theoretical literature available via ab inito calculations. These can be explained by assuming the material to be formed by noninteracting ferromagnetic clusters of about 1.2 nm in diameter separated by about 3 diameters. Above about 50 K, the so-called blocking temperature, superparamagnetic behavior of the magnetic clusters occurs and, above 250 K, paramagnetism sets in.Comment: 4 pages, 1 figur

Ferromagnetic resonance in periodic particle arrays

We report measurements of the ferromagnetic resonance (FMR) spectra of arrays of submicron size periodic particle arrays of permalloy produced by electron-beam lithography. In contrast to plane ferromagnetic films, the spectra of the arrays show a number of additional resonance peaks, whose position depends strongly on the orientation of the external magnetic field and the interparticle interaction. Time-dependent micromagnetic simulation of the ac response show that these peaks are associated with coupled exchange and dipolar spin wave modesComment: 4 pages, 4 figure

Joint density-functional theory for electronic structure of solvated systems

We introduce a new form of density functional theory for the {\em 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. A simple approximate functional predicts, without any fitting of parameters to solvation data, solvation energies as well as state-of-the-art quantum-chemical cavity approaches, which require such fitting.Comment: Fixed typos and minor updates to tex