Search results for "Linear combination"
showing 10 items of 132 documents
Über die Schnittzahlen mehrfach balancierter blockpläne
1991
Abstract For a finite incidence structure D with a set X of blocks let [ X ] be the number of points common with all blocks contained in X . We define the functions M(t)(B1,…; B1)=ΣB [B1, B]…[B1,B], and, for every partition ϖ = ϖ1,…,ϖ1) of t, the function Mϖ(B1,…,B1) = Σ Πm [Bi | i ϵ Rm], sum over all decompositions {l, …, t} = R1, ⊃ … ⊃ Rl, |Rm| = ϖm. We show: If D is t-fold balanced, then M(t) = Σϖ cϖMϖ, where the, coefficients cϖ are linear combinations of the parameters b1,…,bt, the constant numbers of blocks through any l,…, t distinct points. Conversely, if the rank of the b × b-matrix ([B, B∗])B,B∗ is equal to the number ν of points and M(t) is a rational linear combination of the fu…
Discrete Derivatives for Atom-Pairs as a Novel Graph-Theoretical Invariant for Generating New Molecular Descriptors: Orthogonality, Interpretation an…
2013
This report presents a new mathematical method based on the concept of the derivative of a molecular graph (G) with respect to a given event (S) to codify chemical structure information. The derivate over each pair of atoms in the molecule is defined as ∂G/∂S(vi , vj )=(fi -2fij +fj )/fij , where fi (or fj ) and fij are the individual frequency of atom i (or j) and the reciprocal frequency of the atoms i and j, respectively. These frequencies characterize the participation intensity of atom pairs in S. Here, the event space is composed of molecular sub-graphs which participate in the formation of the G skeleton that could be complete (representing all possible connected sub-graphs) or comp…
Comparative density-functional LCAO and plane-wave calculations ofLaMnO3surfaces
2005
We compare two approaches to the atomic, electronic, and magnetic structures of LaMnO3 bulk and the (001), (110) surfaces—hybrid B3PW with optimized LCAO basis set (CRYSTAL-2003 code) and GGA-PW91 with plane-wave basis set (VASP 4.6 code). Combining our calculations with those available in the literature, we demonstrate that combination of nonlocal exchange and correlation used in hybrid functionals allows to reproduce the experimental magnetic coupling constants Jab and Jc as well as the optical gap. Surface calculations performed by both methods using slab models show that the antiferromagnetic (AF) and ferromagnetic (FM) (001) surfaces have lower surface energies than the FM (110) surfac…
A semiempirical method based on geminal functions
1968
An attempt has been made to develop a semiempirical method which considers only the n- and π-electrons, with the eigenfunctions expressed as an antisymmetrized product of two-electron functions or geminals. These geminals are expressed as a linear combination of products of Huckel-type MO's and the matrix elements are evaluated assuming the strong orthogonality condition to hold among the geminals, with an average effective Hamiltonian where the interaction between paired electrons is explicitly included.
Ab Initio Methods for Excited States
2005
This chapter focuses mainly on the performance of ab initio methods for the description of spectroscopic molecular properties of compounds. Most of the quantum-chemical methods developed up to date are based on the concept of the one-electron wave function. The electronic states of a system with N electrons are described by a double expansion. Molecular orbitals (MOs) are one-electron wave functions expressed as linear combinations of a known one-electron basis set (K) and the N electron wave function is formulated in a many-electron basis set formed by determinants (or linear combination of them to form spin-adapted wave functions), built as normalized antisymmetric products of MOs. Accord…
First Principles Calculations of Atomic and Electronic Structure of Ti3+Al- and Ti2+Al-Doped YAlO3
2021
M.G.B. appreciates support from the Chongqing Recruitment Program for 100 Overseas Innovative Talents (grant no. 2015013), the Program for the Foreign Experts (grant no. W2017011), Wenfeng High-end Talents Project (grant no. W2016-01) offered by the Chongqing University of Posts and Telecommunications (CQUPT), Estonian Research Council grant PUT PRG111, European Regional Development Fund (TK141), and NCN project 2018/31/B/ST4/00924. This study was supported by a grant from Latvian Research Council No. LZP-2018/1-0214 (for AIP). Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Program H202…
Pattern statistics in faro words and permutations
2021
We study the distribution and the popularity of some patterns in $k$-ary faro words, i.e. words over the alphabet $\{1, 2, \ldots, k\}$ obtained by interlacing the letters of two nondecreasing words of lengths differing by at most one. We present a bijection between these words and dispersed Dyck paths (i.e. Motzkin paths with all level steps on the $x$-axis) with a given number of peaks. We show how the bijection maps statistics of consecutive patterns of faro words into linear combinations of other pattern statistics on paths. Then, we deduce enumerative results by providing multivariate generating functions for the distribution and the popularity of patterns of length at most three. Fina…
The Max-Product Algorithm Viewed as Linear Data-Fusion: A Distributed Detection Scenario
2019
In this paper, we disclose the statistical behavior of the max-product algorithm configured to solve a maximum a posteriori (MAP) estimation problem in a network of distributed agents. Specifically, we first build a distributed hypothesis test conducted by a max-product iteration over a binary-valued pairwise Markov random field and show that the decision variables obtained are linear combinations of the local log-likelihood ratios observed in the network. Then, we use these linear combinations to formulate the system performance in terms of the false-alarm and detection probabilities. Our findings indicate that, in the hypothesis test concerned, the optimal performance of the max-product a…
Microtremor Measurements in the City of Palermo, Italy: Analysis of the Correlation between Local Geology and Damage
2008
Abstract This study presents the results of 90 seismic ambient noise measurements in Palermo, the main city of Sicily (Italy). The dataset has been processed using the horizontal-to-vertical spectral ratio (HVNSR) technique and interpreted in terms of local geology, which is characterized by the presence of alluvial sediments of two riverbeds masked by urbanization since the seventeenth century. HVNSRs show significant variations in the study area: when the transition stiff to soft is crossed, a typical spectral peak appears in the HVNSRs, mostly in the frequency band 1–2 Hz, and exceeding a factor of 3 in amplitude. Using available information on subsurface geological structure, we compute…
A variational method for spectral functions
2016
The Generalized Eigenvalue Problem (GEVP) has been used extensively in the past in order to reliably extract energy levels from time-dependent Euclidean correlators calculated in Lattice QCD. We propose a formulation of the GEVP in frequency space. Our approach consists of applying the model-independent Backus-Gilbert method to a set of Euclidean two-point functions with common quantum numbers. A GEVP analysis in frequency space is then applied to a matrix of estimators that allows us, among other things, to obtain particular linear combinations of the initial set of operators that optimally overlap to different local regions in frequency. We apply this method to lattice data from NRQCD. Th…