Search results for " Algebra"

Fast evaluation of a linear number of local exchange matrices

2002

A fast method is described for evaluating multiple exchange matrices in a Gaussian atomic orbital basis. For insulators, it is asymptotically linear scaling, and is a generalization of the linear scaling exchange (LinK) method, which was formulated for a single exchange matrix [J. Chem. Phys. 109 (1998) 1663]. It is employed to evaluate exchange-type contractions of all derivative density matrices with two-electron integrals for a series of linear alkanes, linear polyacenes, and water clusters using STO-3G, 3-21G, and 6-31G* basis sets. Significant computational savings are obtained for molecules with as few as 10 non-hydrogen atoms.

Adiabatic Elimination and Sub-space Evolution of Open Quantum Systems

2020

Efficient descriptions of open quantum systems can be obtained by performing an adiabatic elimination of the fast degrees of freedom and formulating effective operators for the slow degrees of freedom in reduced dimensions. Here, we perform the construction of effective operators in frequency space, and using the final value theorem or alternatively the Keldysh theorem, we provide a correction for the trace of the density matrix which takes into account the non trace-preserving character of the evolution. We illustrate our results with two different systems, ones where the eliminated fast subspace is constituted by a continuous set of states and ones with discrete states. Furthermore, we sh…

The dependency of the validity of information integration on cognitive variables and the judgement task

1980

Simple models of information integration focus essentially on the combination of the components of information. This research investigated whether cognitive variables in the constructs of intelligence and cognitive complexity, as well as concentration, could predict the conditions of simple models of judgement. As additional predictors, the two qualitative variables [type of information] and [experience of the judgement task] were introduced. Subjects judged three types of stimuli using the pair comparison method. The conditions of the judgement models were analysed in the framework of the conjoint-measurement approach. Five different regression functions provided mediocre approximations to…

Un delicato equilibrio tra macchine, algebra e geometria: Descartes e una possibile estensione differenziale

Axiomatic Foundations Of Fixed-Basis Fuzzy Topology

1999

This paper gives the first comprehensive account on various systems of axioms of fixed-basis, L-fuzzy topological spaces and their corresponding convergence theory. In general we do not pursue the historical development, but it is our primary aim to present the state of the art of this field. We focus on the following problems:

An Analysis of Earthquakes Clustering Based on a Second-Order Diagnostic Approach

2009

A diagnostic method for space–time point process is here introduced and applied to seismic data of a fixed area of Japan. Nonparametric methods are used to estimate the intensity function of a particular space–time point process and on the basis of the proposed diagnostic method, second-order features of data are analyzed: this approach seems to be useful to interpret space–time variations of the observed seismic activity and to focus on its clustering features.

Analytic gradients for the coupled-cluster singles, doubles, and triples (CCSDT) model

2002

The first implementation of analytic gradients for the coupled-cluster singles, doubles, triples (CCSDT) model is described. The relevant theoretical expressions are given in a diagrammatic form together with the corresponding algebraic formulas. The computational requirements of CCSDT gradient calculations are discussed and their applicability demonstrated by performing benchmark calculations for molecular geometries with large correlation-consistent basis sets. A statistical analysis of the data reveals that CCSDT and CCSD(T) in most cases perform equally well. The CCSDT calculations thus provide further evidence for the high accuracy of the CCSD(T) approach.

Complex ecological models with simple dynamics: From individuals to populations

1994

The aim of this work is to study complex ecological models exhibiting simple dynamics. We consider large scale systems which can be decomposed into weakly coupled subsystems. Perturbation Theory is used in order to get a reduced set of differential equations governing slow time varying global variables. As examples, we study the influence of the individual behaviour of animals in competition and predator-prey models. The animals are assumed to do many activities all day long such as searching for food of different types. The degree of competition as well as the predation pressure are dependent upon these activities. Preys are more vulnerable when doing some activities during which they are …

A topological obstruction to the geodesibility of a foliation of odd dimension

1981

Let M be a compact Riemannian manifold of dimension n, and let ℱ be a smooth foliation on M. A topological obstruction is obtained, similar to results of R. Bott and J. Pasternack, to the existence of a metric on M for which ℱ is totally geodesic. In this case, necessarily that portion of the Pontryagin algebra of the subbundle ℱ must vanish in degree n if ℱ is odd-dimensional. Using the same methods simple proofs of the theorems of Bott and Pasternack are given.

About the reliability of the Maximum Entropy Method in reconstructing electron density: the case of MgO

2006

Abstract The reliability of the Maximum Entropy Method (MEM) to reconstruct finite temperature electron density (ED) is here discussed, investigating the case of periclase (MgO). A theoretical electron density has been generated by quantum mechanic calculations and folded with a function simulating atomic thermal motion, in order to produce a reference errorless ED [ρ(r)REF]. The Fourier coefficients of ρ(r)REF have been calculated, and used as “observed” diffraction intensities to reconstruct via MEM the original ED. The electron density attained by MEM [ρ(r)MEM] and ρ(r)REF have been compared with each other (pixel-by-pixel and critical points) to assess the ability of MEM to retrieve EDs…