A study of the variational aspects for the Fock expansion of the solution of hydrogenic atoms in constant magnetic fields

The study of hydrogen in a constant magnetic field has been one of the most persistent problems in non-relativistic quantum mechanics. Although it is conceptually one of the simplest problems that one can think of, the non-separability of the Schrodinger Equation containing both a Coulombic term and a constant magnetic term in theHamiltonian has made the problem especially difficult. In this dissertation, we apply a solution in the form of the Fock expansion to this problem. It is shown that the logarithmic terms which are associated with the Fock expansion vanish. We then derive and solve a three term recurrence relation in order to find a set of solutions to this Schrodinger equation. Linear combinations of these Fock solutions which satisfy the physical boundary conditions are found, and at the same time upper bounds for the binding energies are found using the Raleigh-Ritz variational principal. It is shown that these same Fock solutions produce lower bounds for the binding energies when theSchwinger variational principal is employed. Therefore, the energies for bound states of hydrogen in a constant magnetic field can be bracketed from both above and below. We furthermore examine another recent method, that of Kravchenko,Liberman and Johansson[15] for solving the hydrogen atom in a constant magnetic field problem. We show that their method is equivalent to examining an eigenchannel in the R-matrix method of Bohm and Fano, and compare their results to the ones we obtain through variational methods on the Fock solution. We find that their method is both accurate and efficient for calculating the binding energies

Two-timing, variational principles and waves

In this paper, it is shown how the author's general theory of slowly varying wave trains may be derived as the first term in a formal perturbation expansion. In its most effective form, the perturbation procedure is applied directly to the governing variational principle and an averaged variational principle is established directly. This novel use of a perturbation method may have value outside the class of wave problems considered here. Various useful manipulations of the average Lagrangian are shown to be similar to the transformations leading to Hamilton's equations in mechanics. The methods developed here for waves may also be used on the older problems of adiabatic invariants in mechanics, and they provide a different treatment; the typical problem of central orbits is included in the examples

Necessary conditions for variational regularization schemes

We study variational regularization methods in a general framework, more precisely those methods that use a discrepancy and a regularization functional. While several sets of sufficient conditions are known to obtain a regularization method, we start with an investigation of the converse question: How could necessary conditions for a variational method to provide a regularization method look like? To this end, we formalize the notion of a variational scheme and start with comparison of three different instances of variational methods. Then we focus on the data space model and investigate the role and interplay of the topological structure, the convergence notion and the discrepancy functional. Especially, we deduce necessary conditions for the discrepancy functional to fulfill usual continuity assumptions. The results are applied to discrepancy functionals given by Bregman distances and especially to the Kullback-Leibler divergence.Comment: To appear in Inverse Problem

Regularization of Linear Ill-posed Problems by the Augmented Lagrangian Method and Variational Inequalities

We study the application of the Augmented Lagrangian Method to the solution of linear ill-posed problems. Previously, linear convergence rates with respect to the Bregman distance have been derived under the classical assumption of a standard source condition. Using the method of variational inequalities, we extend these results in this paper to convergence rates of lower order, both for the case of an a priori parameter choice and an a posteriori choice based on Morozov's discrepancy principle. In addition, our approach allows the derivation of convergence rates with respect to distance measures different from the Bregman distance. As a particular application, we consider sparsity promoting regularization, where we derive a range of convergence rates with respect to the norm under the assumption of restricted injectivity in conjunction with generalized source conditions of H\"older type

Bias-Reduction in Variational Regularization

The aim of this paper is to introduce and study a two-step debiasing method for variational regularization. After solving the standard variational problem, the key idea is to add a consecutive debiasing step minimizing the data fidelity on an appropriate set, the so-called model manifold. The latter is defined by Bregman distances or infimal convolutions thereof, using the (uniquely defined) subgradient appearing in the optimality condition of the variational method. For particular settings, such as anisotropic $\ell^1$ and TV-type regularization, previously used debiasing techniques are shown to be special cases. The proposed approach is however easily applicable to a wider range of regularizations. The two-step debiasing is shown to be well-defined and to optimally reduce bias in a certain setting. In addition to visual and PSNR-based evaluations, different notions of bias and variance decompositions are investigated in numerical studies. The improvements offered by the proposed scheme are demonstrated and its performance is shown to be comparable to optimal results obtained with Bregman iterations.Comment: Accepted by JMI

Analytical Solutions to General Anti-Plane Shear Problems In Finite Elasticity

This paper presents a pure complementary energy variational method for solving anti-plane shear problem in finite elasticity. Based on the canonical duality-triality theory developed by the author, the nonlinear/nonconex partial differential equation for the large deformation problem is converted into an algebraic equation in dual space, which can, in principle, be solved to obtain a complete set of stress solutions. Therefore, a general analytical solution form of the deformation is obtained subjected to a compatibility condition. Applications are illustrated by examples with both convex and nonconvex stored strain energies governed by quadratic-exponential and power-law material models, respectively. Results show that the nonconvex variational problem could have multiple solutions at each material point, the complementary gap function and the triality theory can be used to identify both global and local extremal solutions, while the popular (poly-, quasi-, and rank-one) convexities provide only local minimal criteria, the Legendre-Hadamard condition does not guarantee uniqueness of solutions. This paper demonstrates again that the pure complementary energy principle and the triality theory play important roles in finite deformation theory and nonconvex analysis.Comment: 23 pages, 4 figures. Mathematics and Mechanics of Solids, 201