Exact solution

Equation (9.6) can be solved exactly in terms of Jacobi elliptic functions if F p) = p - p) [226]. Define % =xlL- 1/2 then = 1/2) = p = -1/2) = 0. Consider the ansatz p, k) = A+B cd(C, kf, where is a positive parameter and cd(M) = cn(M)/dn(M). Substituting this ansatz into (9.6), we find the values of the coefficients A, B, and C in terms of k. Making use of the relations between Jacobi elliptic functions, we can write the derivative d p/dx in terms of the function sn( ) only. Collecting terms with the same powers of sn( ), we obtain three algebraic equations that provide the values of the coefficients A, B, and C in terms of k  

Substitution of the constants (9.50) into the ansatz yields the parametric equation for the pattern  

In Fig. 9.8 we compare the analytical predictions obtained from (9.53) (solid curve) with the numerical results (circles) for the bifurcation diagram. As expected, the agreement is perfect. 

1 Consider the RD equation with a cutoff in the reaction term, i.e., F p) = — ip). As we saw in Sect. 4.3, the cutoff takes into account that a successful 

3 Find the critical patch size for the RD equation with Robin boundary conditions 

Problems of inclusions in solids are also treated by exact elasticity approaches such as Muskhelishvili s complex-variable-mapping techniques [3-9]. In addition, numerical solution techniques such as finite elements and finite differences have been used extensively. 

A strong background in elasticity is required for solution of problems in micromechanics of composite materials. Many of the available papers are quite abstract and of little direct applicability to practical analysis at this stage of development of elasticity approaches to micromechanics. Even the more sophisticated bounding approaches are a bit obscure. 

The elasticity approaches depend to a great extent on the specific geometry of the composite material as well as on the characteristics of the fibers and the matrix. The fibers can be hollow or solid, but are usually circular in cross section, although rectangular-cross-section fibers are not uncommon. In addition, fibeie rejjsuallyjsotropic, but can have more complex material behavior, e.g., graphite fibers are transversely isotropic. 

As mentioned in Section 2.1, occasionally a solution exists which is an exact differential 

But how do we use this information to find y as a function x Actually, the key to uncovering the existence of an exact solution resides in the well-known property of continuous functions, which stipulates 

suppose there exists an equation of the form 

By comparing this with Eq. 2.24, we conclude it must be true 

The unknown function (p(x,y) must therefore be described by the relations 

No Relative Motion of the Phases 1. Diffusion in One Phase Only 

Rieck is quoted by Huber (R6) as generalizing, in an unpublished dissertation, the similarity problem to two and three dimensions. One of the 

2 Recently Ruoff (Rll) has rederived the Stefan and Neumann solutions using the Boltzmann transformation. 

2 Actually Boltzmann considered only one-dimensional problems, in which case 8 = x, the distance from the initial slab surface position. Further, his concern was not so much with melting-freezing processes as with temperature-dependent physical properties. 

With the restriction of uniform mass densities the diffusion equation in n-dimensional space becomes 

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Maxwell s equation are the basis for the calculation of electromagnetic fields. An exact solution of these equations can be given only in special cases, so that numerical approximations are used. If the problem is two-dimensional, a considerable reduction of the computation expenditure can be obtained by the introduction of the magnetic vector potential A =VxB. With the assumption that all field variables are sinusoidal, the time dependence... 

For many-electron systems such as atoms and molecules, it is obviously important that approximate wavefiinctions obey the same boundary conditions and symmetry properties as the exact solutions. Therefore, they should be antisynnnetric with respect to interchange of each pair of electrons. Such states can always be constmcted as linear combinations of products such as... 

The equilibrium properties of a fluid are related to the correlation fimctions which can also be detemrined experimentally from x-ray and neutron scattering experiments. Exact solutions or approximations to these correlation fiinctions would complete the theory. Exact solutions, however, are usually confined to simple systems in one dimension. We discuss a few of the approximations currently used for 3D fluids. 

The interaction between ions of the same sign is assumed to be a pure hard sphere repulsion for r < a. It follows from simple steric considerations that an exact solution will predict dimerization only if i < a/2, but polymerization may occur for o/2 < L = o. However, an approximate solution may not reveal the fiill extent of polymerization that occurs in a more accurate or exact theory. Cummings and Stell [ ] used the model to study chemical association of uncharged atoms. It is closely related to the model for adliesive hard spheres studied by Baxter [70]. 

Wertheim M S 1963 Exact solution of the Percus-Yevick equation for hard spheres Phys. Rev. Lett. 10 321... 

That analyticity was the source of the problem should have been obvious from the work of Onsager (1944) [16] who obtained an exact solution for the two-dimensional Ising model in zero field and found that the heat capacity goes to infinity at the transition, a logarithmic singularity tiiat yields a = 0, but not the a = 0 of the analytic theory, which corresponds to a finite discontinuity. (Wliile diverging at the critical point, the heat capacity is synnnetrical without an actual discontinuity, so perhaps should be called third-order.)... 

Marquardt R and Quack M 1989 Infrared-multlphoton excitation and wave packet motion of the harmonic and anharmonic oscillators exact solutions and quasiresonant approximation J. Chem. Phys. 90 6320-7... 

If we now include the anliannonic temis in equation B 1.5.1. an exact solution is no longer possible. Let us, however, consider a regime in which we do not drive the oscillator too strongly, and the anliannonic temis remain small compared to the hamionic ones. In this case, we may solve die problem perturbatively. For our discussion, let us assume that only the second-order temi in the nonlinearity is significant, i.e. 0 and b = 0 for > 2 in equation B 1.5.1. To develop a perturbational expansion fomially, we replace E(t) by X E t), where X is the expansion parameter characterizing the strength of the field E. Thus, equation B 1.5.1 becomes... 

If V(R) is known and the mahix elements ffap ate evaluated, then solution of Eq. nO) for a given initial wavepacket is the numerically exact solution to the Schrddinger equation. 

In the derivation used here, it is clear that two approximations have been made—the configurations are incoherent, and the nuclear functions remain localized. Without these approximations, the wave function fonn Eq. (C.l) could be an exact solution of the Schrddinger equation, as it is in 2D MCTDH form (in fact is in what is termed a natural orbital form as only diagonal configurations are included [20]). 

Backward Analysis In this type of analysis, the discrete solution is regarded as an exact solution of a perturbed problem. In particular, backward analysis of symplectic discretizations of Hamiltonian systems (such as the popular Verlet scheme) has recently achieved a considerable amount of attention (see [17, 8, 3]). Such discretizations give rise to the following feature the discrete solution of a Hamiltonian system is exponentially close to the exact solution of a perturbed Hamiltonian system, in which, for consistency order p and stepsize r, the perturbed Hamiltonian has the form [11, 3]... 

Theorem 1 ([8]). Let H be analytic. There exists some r > 0, so that for all T < Tt the numerical solution Xk = ) Xo and the exact solution x of the perturbed system H (the sum being truncated after N = 0 1/t) terms) with x(0) = Xq remain exponentially close in the sense that... 

Tanford, C., Kirkwood, J. G. Theory of protein titration curves. I. General equations for impenetrable spheres. J. Am. Chem. Soc. 79 (1957) 5333-5339. 6. Garrett, A. J. M., Poladian, L. Refined derivation, exact solutions, and singular limits of the Poisson-Boltzmann equation. Ann. Phys. 188 (1988) 386-435. Sharp, K. A., Honig, B. Electrostatic interactions in macromolecules. Theory and applications. Ann. Rev. Biophys. Chem. 19 (1990) 301-332. 

The IE scheme is nonconservative, with the damping both frequency and timestep dependent [42, 43]. However, IE is unconditionally stable or A-stable, i.e., the stability domain of the model problem y t) = qy t), where q is a complex number (exact solution y t) = exp(gt)), is the set of all qAt satisfying Re (qAt) < 0, or the left-half of the complex plane. The discussion of IE here is only for future reference, since the application of the scheme is faulty for biomolecules. 

We have in mind trajectory calculations in which the time step At is large and therefore the computed trajectory is unlikely to be the exact solution. Let Xnum. t) be the numerical solution as opposed to the true solution Xexact t)- A plausible estimate of the errors in X um t) can be obtained by plugging it back into the differential equation. 

Unfortunately, this local error Cr cannot be calculated, since we do not know the exact solution to the QCMD equations. The clue to this problem is given by the introduction of an approximation to Let us consider another discrete evolution with an order q > p and define an error estimation via er t + z i) - z t). 

So called Ilydrogenic atomic orbitals (exact solutions for the hydrogen atom) h ave radial nodes (values of th e distance r where the orbital s value goes to zero) that make them somewhat inconvenient for computation. Results are n ot sensitive to these nodes and most simple calculation s use Slater atom ic orbitals ofthe form... 

At the limit of Knudsen diffusion control it is not reasonable to expect that any of the proposed approximation methods will perform well since, as we know, percentage variations in pressure are quite large. Nevertheless it is interesting to examine their results, which are shown in Figure 11 4 At this limit it is easy to check algebraically that equations (11.54) and (11.55) become the same, while (11.60) differs from the other two. Correspondingly the values of the effectiveness factor calculated using the approximation of Kehoe and Aris coincide with the results of Apecetche et al., and with the exact solution, ile Hite and Jackson s effectiveness factors differ substantially. 

All numerical computations inevitably involve round-off errors. This error increases as the number of calculations in the solution procedure is increased. Therefore, in practice, successive mesh refinements that increase the number of finite element calculations do not necessarily lead to more accurate solutions. However, one may assume a theoretical situation where the rounding error is eliminated. In this case successive reduction in size of elements in the mesh should improve the accuracy of the finite element solution. Therefore, using a P C" element with sufficient orders of interpolation and continuity, at the limit (i.e. when element dimensions tend to zero), an exact solution should be obtaiiied. This has been shown to be true for linear elliptic problems (Strang and Fix, 1973) where an optimal convergence is achieved if the following conditions are satisfied ... 

Most problems in chemistry [all, according to Dirac (1929)] could be solved if we had a general method of obtaining exact solutions of the Schroedinger equation... 

We cannot solve the Schroedinger equation in closed fomi for most systems. We have exact solutions for the energy E and the wave function (1/ for only a few of the simplest systems. In the general case, we must accept approximate solutions. The picture is not bleak, however, because approximate solutions are getting systematically better under the impact of contemporary advances in computer hardware and software. We may anticipate an exciting future in this fast-paced field. 

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