Minimax principles for elliptic mixed hemivariational–variational inequalities

In this paper, minimax principles are explored for elliptic mixed hemivariational–variational inequalities. Under certain conditions, a saddle-point formulation is shown to be equivalent to a mixed hemivariational–variational inequality. While the minimax principle is of independent interest, it is employed in this paper to provide an elementary proof of the solution existence of the mixed hemivariational–variational inequality. Theoretical results are illustrated in the applications of two contact problems.     

Ground-state energy of a quantum chain with competing interactions

We show rigorously that the ground state of a quantum chain with competing ferromagnetic nearest and antiferromagnetic next nearest interactions undergoes a transition from ferromagnetic to helical type, in the isotropic case, for a certain value of the relevant ratio of coupling constants. Boundaries of the phase diagram are also determined in the anisotropic case. The stability of a special quantum state (corresponding to a classical modulated phase of =/3) is analyzed by an extension of Holstein-Primakoff arguments, along a line of constant ratio of couplings, showing in particular a sequence of (instability) gaps. Finally, a natural adaptation of a variational wave function due to Huse and Elser is used to study several portions of the phase diagram, with very good agreement with previous theoretical results.     

The covariance matrix of the Potts model: A random cluster analysis

We consider the covariance matrix,G ^mm =q ²<(_x,m);(_y,m)>, of thed-dimensionalq-states Potts model, rewriting it in the random cluster representation of Fortuin and Kasteleyn. In any of theq ordered phases, we identify the eigenvalues of this matrix both in terms of representations of the unbroken symmetry group of the model and in terms of random cluster connectivities and covariances, thereby attributing algebraic significance to these stochastic geometric quantities. We also show that the correlation length corresponding to the decay rate of one of the eigenvalues is the same as the inverse decay rate of the diameter of finite clusers. For dimensiond=2, we show that this correlation length and the correlation length of the two-point function with free boundary conditions at the corresponding dual temperature are equal up to a factor of two. For systems with first-order transitions, this relation helps to resolve certain inconsistencies between recent exact and numerical work on correlation lengths at the self-dual point _o. For systems with second order transitions, this relation implies the equality of the correlation length exponents from above and below threshold, as well as an amplitude ratio of two. In the course of proving the above results, we establish several properties of independent interest, including left continuity of the inverse correlation length with free boundary conditions and upper semicontinuity of the decay rate for finite clusters in all dimensions, and left continuity of the two-dimensional free boundary condition percolation probability at _o. We also introduce DLR equations for the random cluster model and use them to establish ergodicity of the free measure. In order to prove these results, we introduce a new class of events which we call decoupling events and two inequalities for these events. The first is similar to the FKG inequality, but holds for events which are neither increasing nor decreasing; the second is similar to the van den Berg-Kesten inequality in standard percolation. Both inequalities hold for an arbitrary FKG measure.     

Prox-regular functions in variational analysis

The class of prox-regular functions covers all l.s.c., proper, convex functions, lower- functions and strongly amenable functions, hence a large core of functions of interest in variational analysis and optimization. The subgradient mappings associated with prox-regular functions have unusually rich properties, which are brought to light here through the study of the associated Moreau envelope functions and proximal mappings. Connections are made between second-order epi-derivatives of the functions and proto-derivatives of their subdifferentials. Conditions are identified under which the Moreau envelope functions are convex or strongly convex, even if the given functions are not.

     

Convergence of splitting and Newton methods for complementarity problems: An application of some sensitivity results

This paper is concerned with two well-known families of iterative methods for solving the linear and nonlinear complementarity problems. For the linear complementarity problem, we consider the class of matrix splitting methods and establish, under a finiteness assumption on the number of solutions, a necessary and sufficient condition for the convergence of the sequence of iterates produced. A rate of convergence result for this class of methods is also derived under a stability assumption on the limit solution. For the nonlinear complementarity problem, we establish the convergence of the Newton method under the assumption of a pseudo-regular solution which generalizes Robinson's concept of a strongly regular solution. In both instances, the convergence proofs rely on a common sensitivity result of the linear complementarity problem under perturbation.This work was based on research supported by the National Science Foundation under grant ECS-8717968.     

Theoretical studies on the reaction path and dynamics of the reaction CH_3+H_2O→CH_4+OH

The reaction path, the dynamical properties along the reaction path and CVT rate constants are computed by the ab initio MO method, the reaction path Hamiltonian theory and the variational transition state theory. The results show that the effect of the electron correlation energy on activation barrier is large, the recrossing and tunneling effects exist in the reaction.     

On some variational approximations in two-dimensional classical lattice systems

A new derivation is presented of some variational approximations for classical lattice systems that belong to the class of cluster-variation methods, among them the well-known Bethe-Peierls and Kramers-Wannier approximations. The limiting behavior of a hierarchical sequence of cluster-variation approximations, the so-calledC hierarchy, is discussed. It is shown that this hierarchy provides a monotonically decreasing sequence of upper boundsf _n on the free energy per lattice sitef and thatf _n f asn . Our results are based on extension theorems for states given on subsets of the lattice, which might be of some independent interest, and on an application of transfer matrix concepts to the variational characterization of translation-invariant equilibrium states.     

An implicit function theorem: Comment

In Ref. 1, Jittorntrum proposed an implicit function theorem for a continuous mappingF:R ⁿ ×R ^m R ⁿ, withF(x ⁰,y ⁰)=0, that requires neither differentiability ofF nor nonsingularity of _x F(x ⁰,y ⁰). In the proof, the local one-to-one condition forF(·,y):A R ⁿ R ⁿ for ally B is consciously or unconsciously treated as implying thatF(·,y) mapsA one-to-one ontoF(A, y) for ally B, and the proof is not perfect. A proof can be given directly, and the theorem is shown to be the strongest, in the sense that the condition is truly if and only if.     

Variational reactive scattering calculations: computational optimization strategies

Summary We have developed efficient and accurate techniques for the calculation of quantum mechanical reaction probabilities of atom-diatom exchange reactions in the gas phase, and we have optimized a computer code employing these techniques and applied it sucessfully to several systems. In this paper we consider further strategies for improving the algorithm to allow even more demanding applications. In this context, improvement means that equivalent results can be obtained using fewer computational resources (computer time or storage) or that an equivalent expenditure of resources can yield higher accuracy. The new strategies discussed here lead to improvement in both of these areas. Two areas of special focus in the present paper are (i) the finite difference boundary value method used for calculating distorted wave Green's functions and regular solutions for scattering by the distortion potential and (ii) the choice of the distortion potential itself. Among other results included here is the first application of the outgoing wave or scattered wave variational principle to reactive scattering.