Search results for "Simulation"
showing 10 items of 5095 documents
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…
Application of elastostatic Green function tensor technique to electrostriction in cubic, hexagonal and orthorhombic crystals
2002
The elastostatic Green function tensor approach, which was recently used to treat electrostriction in numerical simulation of domain structure formation in cubic ferroelectrics, is reviewed and extended to the crystals of hexagonal and orthorhombic symmetry. The tensorial kernels appearing in the expressions for effective nonlocal interaction of electrostrictive origin are derived explicitly and their physical meaning is illustrated on simple examples. It is argued that the bilinear coupling between the polarization gradients and elastic strain should be systematically included in the Ginzburg-Landau free energy expansion of electrostrictive materials.
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…
Temperature dependence of spin depolarization of drifting electrons in n-type GaAs bulks
2010
The influence of temperature and transport conditions on the electron spin relaxation in lightly doped n-type GaAs semiconductors is investigated. A Monte Carlo approach is used to simulate electron transport, including the evolution of spin polarization and relaxation, by taking into account intravalley and intervalley scattering phenomena of the hot electrons in the medium. Spin relaxation lengths and times are computed through the D'yakonov-Perel process, which is the more relevant spin relaxation mechanism in the regime of interest (10 < T < 300 K). The decay of the initial spin polarization of the conduction electrons is calculated as a function of the distance in the presence of…
Controlling Exciton Propagation in Organic Crystals through Strong Coupling to Plasmonic Nanoparticle Arrays.
2022
Exciton transport in most organic materials is based on an incoherent hopping process between neighboring molecules. This process is very slow, setting a limit to the performance of organic optoelectronic devices. In this Article, we overcome the incoherent exciton transport by strongly coupling localized singlet excitations in a tetracene crystal to confined light modes in an array of plasmonic nanoparticles. We image the transport of the resulting exciton–polaritons in Fourier space at various distances from the excitation to directly probe their propagation length as a function of the exciton to photon fraction. Exciton–polaritons with an exciton fraction of 50% show a propagation length…
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.
Quasi-continuous-time impurity solver for the dynamical mean-field theory with linear scaling in the inverse temperature
2013
We present an algorithm for solving the self-consistency equations of the dynamical mean-field theory (DMFT) with high precision and efficiency at low temperatures. In each DMFT iteration, the impurity problem is mapped to an auxiliary Hamiltonian, for which the Green function is computed by combining determinantal quantum Monte Carlo (BSS-QMC) calculations with a multigrid extrapolation procedure. The method is numerically exact, i.e., yields results which are free of significant Trotter errors, but retains the BSS advantage, compared to direct QMC impurity solvers, of linear (instead of cubic) scaling with the inverse temperature. The new algorithm is applied to the half-filled Hubbard mo…
Observation of the condensation of classical waves
2010
We report a theoretical, numerical and experimental study of condensation of classical optical waves. The condensation of observed directly, as a function of nonlinearity and wave kinetic energy, in a self-defocusing photorefractive crystal.
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.