Search results for " function"

Third-order iterative methods without using any Fréchet derivative

2003

AbstractA modification of classical third-order methods is proposed. The main advantage of these methods is they do not need to evaluate any Fréchet derivative. A convergence theorem in Banach spaces, just assuming the second divided difference is bounded and a punctual condition, is analyzed. Finally, some numerical results are presented.

Modeling ?-lactam interactions in aqueous solution through combined quantum mechanics-molecular mechanics methods

1999

Comparison of electron density properties in frozen and relaxed electronic distributions.

2003

Two kinds of electron densities for several small molecules (H(2), FH, CH(3)CH(3), CH(3)NH(2), CH(3)OH, and CH(3)F) have been generated for a wide range of bond distances. The first one, as the sum of the electron density of the isolated fragments, and the second one by optimizing the electron density at each given geometrical disposition. A number of properties of this two electronic distributions have been compared (position of the bond critical points, electron density, Laplacian, curvatures, and local energies). The differences, associated to the bond formation, are found to be very important for most of the cases.

Adiabatic versus non-adiabatic electron transfer at 2D electrode materials

2021

2D electrode materials are often deployed on conductive supports for electrochemistry and there is a great need to understand fundamental electrochemical processes in this electrode configuration. Here, an integrated experimental-theoretical approach is used to resolve the key electronic interactions in outer-sphere electron transfer (OS-ET), a cornerstone elementary electrochemical reaction, at graphene as-grown on a copper electrode. Using scanning electrochemical cell microscopy, and co-located structural microscopy, the classical hexaamineruthenium (III/II) couple shows the ET kinetics trend: monolayer > bilayer > multilayer graphene. This trend is rationalized quantitatively through th…

Descriptive Complexity, Lower Bounds and Linear Time

1999

This paper surveys two related lines of research: Logical characterizations of (non-deterministic) linear time complexity classes, and non-expressibility results concerning sublogics of existential second-order logic. Starting from Fagin’s fundamental work there has been steady progress in both fields with the effect that the weakest logics that are used in characterizations of linear time complexity classes are closely related to the strongest logics for which inexpressibility proofs for concrete problems have been obtained. The paper sketches these developments and highlights their connections as well as the obstacles that prevent us from closing the remaining gap between both kinds of lo…

How Low Can Approximate Degree and Quantum Query Complexity Be for Total Boolean Functions?

2012

It has long been known that any Boolean function that depends on n input variables has both degree and exact quantum query complexity of Omega(log n), and that this bound is achieved for some functions. In this paper we study the case of approximate degree and bounded-error quantum query complexity. We show that for these measures the correct lower bound is Omega(log n / loglog n), and we exhibit quantum algorithms for two functions where this bound is achieved.

Fermion sign problem in imaginary-time projection continuum quantum Monte Carlo with local interaction

2016

We use the Shadow Wave Function formalism as a convenient model to study the fermion sign problem affecting all projector Quantum Monte Carlo methods in continuum space. We demonstrate that the efficiency of imaginary time projection algorithms decays exponentially with increasing number of particles and/or imaginary-time propagation. Moreover, we derive an analytical expression that connects the localization of the system with the magnitude of the sign problem, illustrating this prediction through some numerical results. Finally, we discuss the fermion sign problem computational complexity and methods for alleviating its severity.

Space-Frequency Quantization using Directionlets

2007

In our previous work we proposed a construction of critically sampled perfect reconstruction transforms with directional vanishing moments (DVMs) imposed in the corresponding basis functions along different directions, called directionlets. Here, we combine the directionlets with the space-frequency quantization (SFQ) image compression method, originally based on the standard two-dimensional (2-D) wavelet transform (WT). We show that our new compression method outperforms the standard SFQ as well as the state-of-the-art compression methods, like SPIHT and JPEG-2000, in terms of the quality of compressed images, especially in a low-rate compression regime. We also show that the order of comp…

Datorzinātne un informācijas tehnoloģijas: Datu bāzes un informācijas sistēmas: doktorantu konsorcijs. Sestā Starptautiskā Baltijas konference Baltic…

2004

The Baltic Conference on Databases and Information Systems is a biannual international forum for technical discussion among researchers and developers of database and information systems. The objective of the conference is to bring together researchers as well as practitioners and PhD students in the field of computing research that will improve the construction of future information systems. On the other hand, the conference is giving opportunities to developers, users and researchers of advanced IS technologies to present their work and to exchange their ideas and at the same time providing a feedback to database community.

The partition sum of methane at high temperature

2008

11 pages, 4 Tables, 3 Figures Computer code on line at http://icb.u-bourgogne.fr/JSP/TIPS.jsp; International audience; The total internal partition function of methane is revisited to provide reliable values at high temperature. A multi-resolution approach is used to perform a direct summation over all the rovibrational energy levels up to the dissociation limit. A computer code is executable on line at the URL : http://icb.u-bourgogne.fr/JSP/TIPS.jsp to allow the calculation of the partition sum of methane at temperatures up to 3000 K. It also provides detailed information on the density of states in the relevant spectral ranges. The recommended values include uncertainty estimates. It is …