Search results for " Computational"
showing 10 items of 661 documents
A partially reflecting random walk on spheres algorithm for electrical impedance tomography
2015
In this work, we develop a probabilistic estimator for the voltage-to-current map arising in electrical impedance tomography. This novel so-called partially reflecting random walk on spheres estimator enables Monte Carlo methods to compute the voltage-to-current map in an embarrassingly parallel manner, which is an important issue with regard to the corresponding inverse problem. Our method uses the well-known random walk on spheres algorithm inside subdomains where the diffusion coefficient is constant and employs replacement techniques motivated by finite difference discretization to deal with both mixed boundary conditions and interface transmission conditions. We analyze the global bias…
Efficient numerical integration of neutrino oscillations in matter
2016
A special purpose solver, based on the Magnus expansion, well suited for the integration of the linear three neutrino oscillations equations in matter is proposed. The computations are speeded up to two orders of magnitude with respect to a general numerical integrator, a fact that could smooth the way for massive numerical integration concomitant with experimental data analyses. Detailed illustrations about numerical procedure and computer time costs are provided.
High-order methods for the simulation of hydromagnetic instabilities in core-collapse supernovae
2011
AbstractWe present an assessment of the accuracy of a recently developed MHD code used to study hydromagnetic flows in supernovae and related events. The code, based on the constrained transport formulation, incorporates unprecedented ultra-high-order methods (up to 9th order) for the reconstruction and the most accurate approximate Riemann solvers. We estimate the numerical resistivity of these schemes in tearing instability simulations.
Effect of low mass dark matter particles on the Sun
2010
We study the effect of dark matter (DM) particles in the Sun, focusing in particular on the possible reduction of the solar neutrinos flux due to the energy carried away by DM particles from the innermost regions of the Sun, and to the consequent reduction of the temperature of the solar core. We find that in the very low-mass range between 4 and 10 GeV, recently advocated to explain the findings of the DAMA and CoGent experiments, the effects on neutrino fluxes are detectable only for DM models with very small, or vanishing, self-annihilation cross section, such as the so-called asymmetric DM models, and we study the combination of DM masses and Spin Dependent cross sections which can be e…
Self-consistent field theory based molecular dynamics with linear system-size scaling
2012
We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact decomposition of the grand canonical potential for independent fermions and does neither rely on the ability to localize the orbitals nor that the Hamilton operator is well-conditioned. Hence, this scheme enables highly accurate all-electron linear scaling calculations even for metallic systems. The inherent energy drift of Born-Oppenheimer molecular dynamics simulations, arising from an incomplete convergence of the self-consistent field cycle, is circumvented …
W3 theory: robust computational thermochemistry in the kJ/mol accuracy range
2003
We are proposing a new computational thermochemistry protocol denoted W3 theory, as a successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys. 111, 1843 (1999)]. The new method is both more accurate overall (error statistics for total atomization energies approximately cut in half) and more robust (particularly towards systems exhibiting significant nondynamical correlation) than W2 theory. The cardinal improvement rests in an approximate account for post-CCSD(T) correlation effects. Iterative T_3 (connected triple excitations) effects exhibit a basis set convergence behavior similar to the T_3 contribution overall. They almost universally decrease molecular bi…
Berry-curvatures and anomalous Hall effect in Heusler compounds
2011
Berry curvatures are computed for a set of Heusler compounds using density functional calculations and the wave functions that they provide. The anomalous Hall conductivity is obtained from the Berry curvatures. It is compared with experimental values in the case of Co${}_{2}$CrAl and Co${}_{2}$MnAl. A notable trend cannot be seen but the range of values is quite enormous. The results for the anomalous Hall conductivities and their large variations as well as the degree of the spin polarization of the Hall current can be qualitatively understood by means of the band structure and the Fermi-surface topology.
Revised periodic boundary conditions: Fundamentals, electrostatics, and the tight-binding approximation
2011
Many nanostructures today are low-dimensional and flimsy, and therefore get easily distorted. Distortion-induced symmetry-breaking makes conventional, translation-periodic simulations invalid, which has triggered developments for new methods. Revised periodic boundary conditions (RPBC) is a simple method that enables simulations of complex material distortions, either classically or quantum-mechanically. The mathematical details of this easy-to-implement approach, however, have not been discussed before. Therefore, in this paper we summarize the underlying theory, present the practical details of RPBC, especially related to a non-orthogonal tight-binding formulation, discuss selected featur…
Quantum Monte Carlo simulations of antiferromagnetism in ultracold fermions on optical lattices within real-space dynamical mean-field theory
2010
We present a massively parallel quantum Monte Carlo based implementation of real-space dynamical mean-field theory for general inhomogeneous correlated fermionic lattice systems. As a first application, we study magnetic order in a binary mixture of repulsively interacting fermionic atoms harmonically trapped in an optical lattice. We explore temperature effects and establish signatures of the N\'{e}el transition in observables directly accessible in cold-atom experiments; entropy estimates are also provided. We demonstrate that the local density approximation (LDA) fails for ordered phases. In contrast, a "slab" approximation allows us to reach experimental system sizes with O(10^5) atoms …
Anisotropic interfacial tension, contact angles, and line tensions: A graphics-processing-unit-based Monte Carlo study of the Ising model
2014
As a generic example for crystals where the crystal-fluid interface tension depends on the orientation of the interface relative to the crystal lattice axes, the nearest neighbor Ising model on the simple cubic lattice is studied over a wide temperature range, both above and below the roughening transition temperature. Using a thin film geometry $L_x \times L_y \times L_z$ with periodic boundary conditions along the z-axis and two free $L_x \times L_y$ surfaces at which opposing surface fields $\pm H_{1}$ act, under conditions of partial wetting, a single planar interface inclined under a contact angle $\theta < \pi/2$ relative to the yz-plane is stabilized. In the y-direction, a generaliza…