Search results for " Minimization"
showing 10 items of 107 documents
Gradient-enhanced model and its micromorphic regularization for simulation of Lüders-like bands in shape memory alloys
2018
Abstract Shape memory alloys, notably NiTi, often exhibit softening pseudoelastic response that results in formation and propagation of Luders-like bands upon loading, for instance, in uniaxial tension. A common approach to modelling softening and strain localization is to resort to gradient-enhanced formulations that are capable of restoring well-posedness of the boundary-value problem. This approach is also followed in the present paper by introducing a gradient-enhancement into a simple one-dimensional model of pseudoelasticity. In order to facilitate computational treatment, a micromorphic-type regularization of the gradient-enhanced model is subsequently performed. The formulation empl…
Combined Spectroscopic and TD-DFT Analysis to Elucidate Substituent and Acidochromic Effects in Organic Dyes: A Case Study on Amino- versus Nitro-Sub…
2020
Made available in DSpace on 2020-12-12T01:33:30Z (GMT). No. of bitstreams: 0 Previous issue date: 2020-01-01 A combined spectroscopic and TD-DFT case study was performed, to identify a robust method to calculate the complex near UV/Vis absorption spectra of various amino- vs. nitro-substituted 2,4-diphenylquinolines, which vary strongly under neutral and successively acidic conditions. For this, different DFT functionals were tested for geometry optimization and the TD part to calculate the neutral and different protonated species in a fast screening approach, i. e. using single point calculations in an implicit solvent. Offset-corrected M06HF, hitherto only applied to polymers, was identif…
Simulated annealing with restrained molecular dynamics using a flexible restraint potential: Theory and evaluation with simulated NMR constraints
1996
A new functional representation of NMR-derived distance constraints, the flexible restraint potential, has been implemented in the program CONGEN (Bruccoleri RE, Karplus M, 1987, Biopolymers 26:137-168) for molecular structure generation. In addition, flat-bottomed restraint potentials for representing dihedral angle and vicinal scalar coupling constraints have been introduced into CONGEN. An effective simulated annealing (SA) protocol that combines both weight annealing and temperature annealing is described. Calculations have been performed using ideal simulated NMR constraints, in order to evaluate the use of restrained molecular dynamics (MD) with these target functions as implemented i…
Improved AMYR program: an algorithm for the theoretical simulation of molecular associations, including geometrical and topological characterization …
1991
Program AMYR, originally written by S. Fraga (University of Alberta, Canada), allows for the calculation of molecular associations using a pair-wise atom-atom potential. The interaction energy is evaluated through a 1/R expansion. Our improved version includes a dispersion energy term in the potential corrected by damping functions, the possibility of carrying out energy minimizations through variable metric methods, as well as the optional calculation of geometrical and topological indices. Program AMYR has been adapted also for high-performance computing and vectorization. An interactive version of the program carries out real-time molecular graphics showing simultaneously the energy prof…
Nondeterministic Moore automata and Brzozowski's minimization algorithm
2012
AbstractMoore automata represent a model that has many applications. In this paper we define a notion of coherent nondeterministic Moore automaton (NMA) and show that such a model has the same computational power of the classical deterministic Moore automaton. We consider also the problem of constructing the minimal deterministic Moore automaton equivalent to a given NMA. We propose an algorithm that is a variant of Brzozowski’s minimization algorithm in the sense that it is essentially structured as reverse operation and subset construction performed twice. Moreover, we explore more general classes of NMA and analyze the applicability of the algorithm. For some of such classes the algorith…
NON-CONSTRUCTIVE METHODS FOR FINITE PROBABILISTIC AUTOMATA
2008
Size (the number of states) of finite probabilistic automata with an isolated cut-point can be exponentially smaller than the size of any equivalent finite deterministic automaton. However, the proof is non-constructive. The result is presented in two versions. The first version depends on Artin's Conjecture (1927) in Number Theory. The second version does not depend on conjectures not proved but the numerical estimates are worse. In both versions the method of the proof does not allow an explicit description of the languages used. Since our finite probabilistic automata are reversible, these results imply a similar result for quantum finite automata.
Convergence rate of a relaxed inertial proximal algorithm for convex minimization
2018
International audience; In a Hilbert space setting, the authors recently introduced a general class of relaxed inertial proximal algorithms that aim to solve monotone inclusions. In this paper, we specialize this study in the case of non-smooth convex minimization problems. We obtain convergence rates for values which have similarities with the results based on the Nesterov accelerated gradient method. The joint adjustment of inertia, relaxation and proximal terms plays a central role. In doing so, we highlight inertial proximal algorithms that converge for general monotone inclusions, and which, in the case of convex minimization, give fast convergence rates of values in the worst case.
On extremal cases of Hopcroft’s algorithm
2010
AbstractIn this paper we consider the problem of minimization of deterministic finite automata (DFA) with reference to Hopcroft’s algorithm. Hopcroft’s algorithm has several degrees of freedom, so there can exist different executions that can lead to different sequences of refinements of the set of the states up to the final partition. We find an infinite family of binary automata for which such a process is unique, whatever strategy is chosen. Some recent papers (cf. Berstel and Carton (2004) [3], Castiglione et al. (2008) [6] and Berstel et al. (2009) [1]) have been devoted to find families of automata for which Hopcroft’s algorithm has its worst execution time. They are unary automata as…
Local automata and completion
1993
The problem of completing a finite automata preserving its properties is here investigated in the case of deterministic local automata. We show a decision procedure and give an algorithm which complete a deterministic local automaton (if the completion exists) with another one, having the same number of states.
Multiframe image restoration in the presence of noisy blur kernel
2009
We wish to recover an original image u from several blurry-noisy versions f k , called frames. We assume a more severe degradation model, in which the image u has been blurred by a noisy (stochastic) point spread function. We consider the problem of restoring the degraded image in a variational framework. Since the recovery of u from one single frame f is a highly ill-posed problem, we formulate two minimization problems based on the multiframe approach proposed for image super-resolution by Marquina-Osher [13]. Several experimental results for image restoration are shown, illustrating that the proposed models give visually satisfactory results.