Search results for "convergence"
showing 10 items of 655 documents
A computational method for the Helmholtz equation in unbounded domains based on the minimization of an integral functional
2012
Abstract We study a new approach to the problem of transparent boundary conditions for the Helmholtz equation in unbounded domains. Our approach is based on the minimization of an integral functional arising from a volume integral formulation of the radiation condition. The index of refraction does not need to be constant at infinity and may have some angular dependency as well as perturbations. We prove analytical results on the convergence of the approximate solution. Numerical examples for different shapes of the artificial boundary and for non-constant indexes of refraction will be presented.
An algorithm for computing geometric relative velocities through Fermi and observational coordinates
2013
We present a numerical method for computing the \textit{Fermi} and \textit{observational coordinates} of a distant test particle with respect to an observer. We apply this method for computing some previously introduced concepts of relative velocity: \textit{kinematic}, \textit{Fermi}, \textit{spectroscopic} and \textit{astrometric} relative velocities. We also extend these concepts to non-convex normal neighborhoods and we make some convergence tests, studying some fundamental examples in Schwarzschild and Kerr spacetimes. Finally, we show an alternative method for computing the Fermi and astrometric relative velocities.
Multiphoton-ionization transition amplitudes and the Keldysh approximation.
1989
The Keldysh approximation to treat the multiphoton ionization of atoms is reconsidered. It is shown that, if one consistently uses the hypothesis under which the approximation should be valid (essentially, that of a weak, short-range binding potential), a Keldysh-like term results as an approximation to the first term of a uniformly convergent series in powers of the binding potential. No cancellation occurs when higher-order terms are taken into account. This result allows one to consider the Keldysh approximation as a well-defined theoretical model, without implying, however, that it is adequate to describe multiphoton ionization of real atoms.
Convergence of Nuclear Magnetic Shieldings in the Kohn-Sham Limit for Several Small Molecules.
2015
Convergence patterns and limiting values of isotropic nuclear magnetic shieldings were studied for several small molecules (N2, CO, CO2, NH3, CH4, C2H2, C2H4, C2H6, and C6H6) in the Kohn-Sham limit. Individual results of calculations using dedicated families of Jensen's basis sets (pcS-n and pcJ-n) were fitted toward the complete basis set limit (CBS) using a simple two-parameter formula. Several density functionals were used; calculated vibrational corrections (ZPV) applied; and, for comparison purposes, similar calculations performed using RHF, MP2, SOPPA, SOPPA(CCSD), and CCSD(T) methods and additionally, the aug-cc-pVTZ-J basis set. Finally, the CBS estimated results were critically com…
Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions
2016
The accuracy at which total energies of open-shell atoms and organic radicals may be calculated is assessed for selected coupled cluster perturbative triples expansions, all of which augment the coupled cluster singles and doubles (CCSD) energy by a non-iterative correction for the effect of triple excitations. Namely, the second- through sixth-order models of the recently proposed CCSD(T-n) triples series [J. Chem. Phys. 140, 064108 (2014)] are compared to the acclaimed CCSD(T) model for both unrestricted as well as restricted open-shell Hartree-Fock (UHF/ROHF) reference determinants. By comparing UHF- and ROHF-based statistical results for a test set of 18 modest-sized open-shell species …
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…
Explicitly correlated connected triple excitations in coupled-cluster theory.
2009
A way to incorporate explicit electron correlation into connected triple excitations in coupled-cluster theory is proposed. The new ansatz is applied to the coupled-cluster singles and doubles model with noniterative triple excitations [CCSD(T)] and does not introduce any further sets of equations to be solved. A first implementation using automated generation and string-based evaluation of the explicit expressions is reported. The results demonstrate that the ansatz significantly enhances the basis set convergence of the noniterative triple excitation correction and thus improves upon previous approaches to explicitly correlated CCSD(T).
Towards the Hartree-Fock and coupled-cluster singles and doubles basis set limit: A study of various models that employ single excitations into a com…
2010
In explicitly correlated coupled-cluster singles and doubles [CCSD(F12)] calculations, the basis set incompleteness error in the double excitations is reduced to such an extent that the error in the Hartree–Fock energy and the error in the single excitations become important. Using arguments from perturbation theory to systematically truncate the coupled-cluster singles and CCSD(F12) Lagrangians, a series of coupled-cluster models are proposed and studied that reduce these basis set incompleteness errors through additional single excitations into a complementary auxiliary basis. Convergence with model and size of complementary basis is rapid and there appears to be no need to go beyond seco…
Glassy dynamics in confinement: planar and bulk limits of the mode-coupling theory.
2014
We demonstrate how the matrix-valued mode-coupling theory of the glass transition and glassy dynamics in planar confinement converges to the corresponding theory for two-dimensional (2D) planar and the three-dimensional bulk liquid, provided the wall potential satisfies certain conditions. Since the mode-coupling theory relies on the static properties as input, the emergence of a homogeneous limit for the matrix-valued intermediate scattering functions is directly connected to the convergence of the corresponding static quantities to their conventional counterparts. We show that the 2D limit is more subtle than the bulk limit, in particular, the in-planar dynamics decouples from the motion …
Analysis of the finite difference time domain technique to solve the Schrödinger equation for quantum devices
2004
An extension of the finite difference time domain is applied to solve the Schrödinger equation. A systematic analysis of stability and convergence of this technique is carried out in this article. The numerical scheme used to solve the Schrödinger equation differs from the scheme found in electromagnetics. Also, the unit cell employed to model quantum devices is different from the Yee cell used by the electrical engineering community. A bound for the time step is derived to ensure stability. Several numerical experiments in quantum structures demonstrate the accuracy of a second order, comparable to the analysis of electromagnetic devices with the Yee cell. a!Electronic mail: Antonio.Sorian…