Search results for "Modeling and simulation"
showing 10 items of 1561 documents
A fractional-order model for aging materials: An application to concrete
2018
Abstract In this paper, the hereditariness of aging materials is modeled within the framework of fractional calculus of variable order. A relevant application is made for the long-term behavior of concrete, for which the creep function is evaluated with the aid of Model B3. The corresponding relaxation function is derived through the Volterra iterated kernels and a comparison with the numerically-obtained relaxation function of Model B3 is also reported. The proposed fractional hereditary aging model (FHAM) for concretes leads to a relaxation function that fully agrees with the well-established Model B3. Furthermore, the FHAM takes full advantage of the formalism of fractional-order calculu…
libvdwxc: A library for exchange-correlation functionals in the vdW-DF family
2017
We present libvdwxc, a general library for evaluating the energy and potential for the family of vdW-DF exchange--correlation functionals. libvdwxc provides an efficient implementation of the vdW-DF method and can be interfaced with various general-purpose DFT codes. Currently, the GPAW and Octopus codes implement interfaces to libvdwxc. The present implementation emphasizes scalability and parallel performance, and thereby enables \textit{ab initio} calculations of nanometer-scale complexes. The numerical accuracy is benchmarked on the S22 test set whereas parallel performance is benchmarked on ligand-protected gold nanoparticles ($\text{Au}_{144}(\text{SC}_{11}\text{NH}_{25})_{60}$) up to…
Speeding up of microstructure reconstruction: I. Application to labyrinth patterns
2011
Recently, entropic descriptors based the Monte Carlo hybrid reconstruction of the microstructure of a binary/greyscale pattern has been proposed (Piasecki 2011 Proc. R. Soc. A 467 806). We try to speed up this method applied in this instance to the reconstruction of a binary labyrinth target. Instead of a random configuration, we propose to start with a suitable synthetic pattern created by cellular automaton. The occurrence of the characteristic attributes of the target is the key factor for reducing the computational cost that can be measured by the total number of MC steps required. For the same set of basic parameters, we investigated the following simulation scenarios: the biased/rando…
Parallelization strategies for density matrix renormalization group algorithms on shared-memory systems
2003
Shared-memory parallelization (SMP) strategies for density matrix renormalization group (DMRG) algorithms enable the treatment of complex systems in solid state physics. We present two different approaches by which parallelization of the standard DMRG algorithm can be accomplished in an efficient way. The methods are illustrated with DMRG calculations of the two-dimensional Hubbard model and the one-dimensional Holstein-Hubbard model on contemporary SMP architectures. The parallelized code shows good scalability up to at least eight processors and allows us to solve problems which exceed the capability of sequential DMRG calculations.
Three-mode two-boson Jaynes–Cummings model in trapped ions
2006
In this paper, we analyse a two-boson three-mode Jaynes–Cummings model which can be implemented in the context of trapped ions. The symmetries of the Hamiltonian are brought to light and analysed in detail in order to solve the eigenvalue problem. The calculation of the time evolution operator shows the possibility of realizing interesting applications, such as the generation of nonclassical states.
(Regular) pseudo-bosons versus bosons
2012
We discuss in which sense the so-called {\em regular pseudo-bosons}, recently introduced by Trifonov and analyzed in some details by the author, are related to ordinary bosons. We repeat the same analysis also for {\em pseudo-bosons}, and we analyze the role played by certain intertwining operators, which may be bounded or not.
SPATIAL MULTIFRACTALITY OF ELECTRONIC STATES AND THE METAL-INSULATOR TRANSITION IN DISORDERED SYSTEMS
1993
For the investigation of the spatial behavior of electronic wave functions in disordered systems, we employ the Anderson model of localization. The eigenstates of the corresponding Hamiltonian are calculated numerically by means of the Lanczos algorithm and are analyzed with respect to their spatial multifractal properties. We find that the wave functions show spatial multifractality for all parameter cases not too far away from the metal-insulator transition (MIT) which separates localized from extended states in this model. Exactly at the MIT, multifractality is expected to exist on all length scales larger than the lattice spacing. It is found that the corresponding singularity spectrum…
Common fixed points in cone metric spaces for CJM-pairs
2011
Abstract In this paper we introduce some contractive conditions of Meir–Keeler type for two mappings, called f - M K -pair mappings and f - C J M -pair (from Ciric, Jachymski, and Matkowski) mappings, in the framework of regular cone metric spaces and we prove theorems which guarantee the existence and uniqueness of common fixed points. We give also a fixed point result for a multivalued mapping that satisfies a contractive condition of Meir–Keeler type. These results extend and generalize some recent results from the literature. To conclude the paper, we extend our main result to non-regular cone metric spaces by using the scalarization method of Du.
Decipher the mechanisms of protein conformational changes induced by nucleotide binding through free-energy landscape analysis: ATP binding to Hsp70.
2013
ATP regulates the function of many proteins in the cell by transducing its binding and hydrolysis energies into protein conformational changes by mechanisms which are challenging to identify at the atomic scale. Based on molecular dynamics (MD) simulations, a method is proposed to analyze the structural changes induced by ATP binding to a protein by computing the effective free-energy landscape (FEL) of a subset of its coordinates along its amino-acid sequence. The method is applied to characterize the mechanism by which the binding of ATP to the nucleotide-binding domain (NBD) of Hsp70 propagates a signal to its substrate-binding domain (SBD). Unbiased MD simulations were performed for Hsp…
Approximate Lax–Wendroff discontinuous Galerkin methods for hyperbolic conservation laws
2017
Abstract The Lax–Wendroff time discretization is an alternative method to the popular total variation diminishing Runge–Kutta time discretization of discontinuous Galerkin schemes for the numerical solution of hyperbolic conservation laws. The resulting fully discrete schemes are known as LWDG and RKDG methods, respectively. Although LWDG methods are in general more compact and efficient than RKDG methods of comparable order of accuracy, the formulation of LWDG methods involves the successive computation of exact flux derivatives. This procedure allows one to construct schemes of arbitrary formal order of accuracy in space and time. A new approximation procedure avoids the computation of ex…