Search results for " equations"
showing 10 items of 783 documents
Basis Set Convergence of Indirect Spin-Spin Coupling Constants in the Kohn-Sham Limit for Several Small Molecules
2012
The performance of more than 40 density functionals in predicting indirect spin-spin coupling constants (SSCCs) in the Kohn-Sham basis set limit was tested. For comparison, similar calculations were performed using the RHF, SOPPA, SOPPA(CC2), and SOPPA(CCSD) methods, and the results were estimated toward the complete basis set (CBS) limit. The SSCCs of nine small molecules (N(2), CO, CO(2), NH(3), CH(4), C(2)H(2), C(2)H(4), C(2)H(6), and C(6)H(6)) were calculated using the dedicated Jensen pcJ-n polarization-consistent basis sets and used for the CBS limit estimations within the Kohn-Sham limit. These CBS results were compared with calculations using the aug-cc-pVTZ-J basis set. Among the 4…
Linear response theory in asymmetric nuclear matter for Skyrme functionals including spin-orbit and tensor terms II: Charge Exchange
2019
International audience; We present the formalism of linear response theory both at zero and finite temperature in the case of asymmetric nuclear matter excited by an isospin flip probe. The particle-hole interaction is derived from a general Skyrme functional that includes spin-orbit and tensor terms. Response functions are obtained by solving a closed algebraic system of equations. Spin strength functions are analyzed for typical values of density, momentum transfer, asymmetry, and temperature. We evaluate the role of statistical errors related to the uncertainties of the coupling constants of the Skyrme functional and thus determine the confidence interval of the resulting response functi…
Quantum and Classical Statistical Mechanics of the Non-Linear Schrödinger, Sinh-Gordon and Sine-Gordon Equations
1985
We are going to describe our work on the quantum and classical statistical mechanics of some exactly integrable non-linear one dimensional systems. The simplest is the non-linear Schrodinger equation (NLS) $$i{\psi _t} = - {\psi _{XX}} + 2c{\psi ^ + }\psi \psi $$ (1) where c, the coupling constant, is positive. The others are the sine- and sinh-Gordon equations (sG and shG) $${\phi _{xx}} - {\phi _{tt}} = {m^2}\sin \phi $$ (1.2) $${\phi _{xx}} - {\phi _{tt}} = {m^2}\sinh \phi $$ (1.3)
Prediction of water's isotropic nuclear shieldings and indirect nuclear spin–spin coupling constants (SSCCs) using correlation‐consistent and polariz…
2009
Density functional theory (DFT) was used to estimate water's isotropic nuclear shieldings and indirect nuclear spin-spin coupling constants (SSCCs) in the Kohn-Sham (KS) complete basis set (CBS) limit. Correlation-consistent cc-pVxZ and cc-pCVxZ (x = D, T, Q, 5, and 6), and their modified versions (ccJ-pVxZ, unc-ccJ-pVxZ, and aug-cc-pVTZ-J) and polarization-consistent pc-n and pcJ-n (n = 0, 1, 2, 3, and 4) basis sets were used, and the results fitted with a simple mathematical formula. The performance of over 20 studied density functionals was assessed from comparison with the experiment. The agreement between the CBS DFT-predicted isotropic shieldings, spin-spin values, and the experimenta…
Incomplete Riemann Solvers Based on Functional Approximations to the Absolute Value Function
2021
We give an overview on the work developed in recent years about certain classes of incomplete Riemann solvers for hyperbolic systems. These solvers are based on polynomial or rational approximations to |x|, and they do not require the knowledge of the complete eigenstructure of the system, but only a bound on the maximum wave speed. Our solvers can be readily applied to nonconservative hyperbolic systems, by following the theory of path-conservative schemes. In particular, this allows for an automatic treatment of source or coupling terms in systems of balance laws. The properties of our schemes have been tested with some challenging numerical experiments involving systems such as the Euler…
Cross-diffusion effects on stationary pattern formation in the FitzHugh-Nagumo model
2022
<p style='text-indent:20px;'>We investigate the formation of stationary patterns in the FitzHugh-Nagumo reaction-diffusion system with linear cross-diffusion terms. We focus our analysis on the effects of cross-diffusion on the Turing mechanism. Linear stability analysis indicates that positive values of the inhibitor cross-diffusion enlarge the region in the parameter space where a Turing instability is excited. A sufficiently large cross-diffusion coefficient of the inhibitor removes the requirement imposed by the classical Turing mechanism that the inhibitor must diffuse faster than the activator. In an extended region of the parameter space a new phenomenon occurs, namely the exis…
A WAVELET OPERATOR ON THE INTERVAL IN SOLVING MAXWELL'S EQUATIONS
2011
In this paper, a differential wavelet-based operator defined on an interval is presented and used in evaluating the electromagnetic field described by Maxwell's curl equations, in time domain. The wavelet operator has been generated by using Daubechies wavelets with boundary functions. A spatial differential scheme has been performed and it has been applied in studying electromagnetic phenomena in a lossless medium. The proposed approach has been successfully tested on a bounded axial-symmetric cylindrical domain.
Characterization of ellipsoids through an overdetermined boundary value problem of Monge–Ampère type
2014
Abstract The study of the optimal constant in an Hessian-type Sobolev inequality leads to a fully nonlinear boundary value problem, overdetermined with non-standard boundary conditions. We show that all the solutions have ellipsoidal symmetry. In the proof we use the maximum principle applied to a suitable auxiliary function in conjunction with an entropy estimate from affine curvature flow.
Adaptive control of a seven mode truncation of the Kolmogorov flow with drag
2009
Abstract We study a seven dimensional nonlinear dynamical system obtained by a truncation of the Navier–Stokes equations for a two dimensional incompressible fluid with the addition of a linear term modelling the drag friction. We show the bifurcation sequence leading from laminar steady states to chaotic solutions with increasing Reynolds number. Finally, we design an adaptive control which drives the state of the system to the equilibrium point representing the stationary solution.
High Reynolds number Navier-Stokes solutions and boundary layer separation induced by a rectilinear vortex
2013
Abstract We compute the solutions of Prandtl’s and Navier–Stokes equations for the two dimensional flow induced by a rectilinear vortex interacting with a boundary in the half plane. For this initial datum Prandtl’s equation develops, in a finite time, a separation singularity. We investigate the different stages of unsteady separation for Navier–Stokes solution at different Reynolds numbers Re = 103–105, and we show the presence of a large-scale interaction between the viscous boundary layer and the inviscid outer flow. We also see a subsequent stage, characterized by the presence of a small-scale interaction, which is visible only for moderate-high Re numbers Re = 104–105. We also investi…