Consistency of a linear system of inequalities

We show that a consistency check of a linear system of inequalitiesAxb reduces to check whetherQb0 for a certain matrixQ. It is a direct consequence of the Farkas-Minkowski theorem. Thus, when one has to check consistency for different values ofb, one need not run a numerical algorithm for eachb.On leave at the Electronics Research Laboratory of the University of California at Berkeley in a CNRS/NSF Exchange Program.     

Filter Diagonalization with Finite Fourier Transform Eigenfunctions

Below, we briefly report on the progress in the development of the Filter Diagonalization technique when filtering is carried out with the aid of Finite Fourier Transform (FFT) eigenfunctions. During recent years interest in these functions, also known as ‘prolates’, or ‘slepians’, has increased among scientists doing research in the field of signal processing. The main explanation to this follows from the set of very special extremal and orthogonality properties exibited by the FFT eigenfunctions. Recent results of Walter and Shen on sampling with prolate spheroidal functions will necessary produce a new wave of interest. In the presented, Filter diagonalization machinery, we show that the sampling formula of Walter and Shen simplifies essentially the computation of matrix elements as certain 2D–integrals involving FFT eigenfunctions.     

Permutation representations in molecular symmetry

The reducible representations of the point groups are generally studied because of their relevance to molecular orbital and vibration theory. Triple correlations within the polyhedra are described by group-theoretical invariants that are related to the permutation representations and termed polyhedral isoscalar factors. These invariants are applied in theorems on matrix elements referring to the symmetry-adapted bases at different centres. Further invariants or geometrical weight factors inter-relate different types of reduced matrix elements of irreducible tensors (generalization of the Wigner-Eckart theorem to the polycentric case). As a demonstration a complete tabulation is given for the point group C ₄.     

A re-statement of the Hohenberg–Kohn theorem and its extension to finite subspaces

Bearing in mind the insight into the Hohenberg–Kohn theorem for Coulomb systems provided recently by Kryachko (Int J Quantum Chem 103:818, 2005), we present a re-statement of this theorem through an elaboration on Lieb’s proof as well as an extension of this theorem to finite subspaces. Contribution to the Serafin Fraga Memorial Issue.     

The Hellmann-Feynman theorem applied to long-range forces

The relations between the Hellmann-Feynman forces in laboratory fixed (L-) and relative (R-) coordinate systems are clarified. In the usualL-coordinate system, the force is interpreted as force on nucleus, while in theR-coordinate system, it means force on whole particles consisting of the electrons and nuclei of each interacting subsystem. From a perturbation theoretical viewpoint, the concept of the force on whole particles correctly corresponds to the perturbation energy and is superior to the force on the nucleus.     

Zhang–Zhang Polynomials of Multiple Zigzag Chains Revisited: A Connection with the John–Sachs Theorem

Multiple zigzag chains Zm,n of length n and width m constitute an important class of regular graphene flakes of rectangular shape. The physical and chemical properties of these basic pericondensed benzenoids can be related to their various topological invariants, conveniently encoded as the coefficients of a combinatorial polynomial, usually referred to as the ZZ polynomial of multiple zigzag chains Zm,n. The current study reports a novel method for determination of these ZZ polynomials based on a hypothesized extension to John–Sachs theorem, used previously to enumerate Kekulé structures of various benzenoid hydrocarbons. We show that the ZZ polynomial of the Zm,n multiple zigzag chain can be conveniently expressed as a determinant of a Toeplitz (or almost Toeplitz) matrix of size m2×m2 consisting of simple hypergeometric polynomials. The presented analysis can be extended to generalized multiple zigzag chains Zkm,n, i.e., derivatives of Zm,n with a single attached polyacene chain of length k. All presented formulas are accompanied by formal proofs. The developed theoretical machinery is applied for predicting aromaticity distribution patterns in large and infinite multiple zigzag chains Zm,n and for computing the distribution of spin densities in biradical states of finite multiple zigzag chains Zm,n.     

Origin and meaning of the Fermi contact interaction

The Fermi-contact interaction (FCI) can easily be derived from 1st order perturbation theory applied to the non-relativistic wave equation for a spin-(1/2) particle of Lévy-Leblond, with the nuclear spin described by the field of an external magnetic dipole, and it results from the fact that the turn-over-rule for the operator is only valid if the derivatives implicit in are taken in the distribution sense. If one avoids to apply the turn-over-rule, the FCI is obtained without the need to introduce a -function. It is also shown that the formulation of a magnetic point dipole as the limit of an extended nucleus directly leads to the FCI. Traditional methods of the derivation of the FCI are analyzed in the light of this new interpretation. It is then explained why the perturbation expansions in powers of the magnetic moment of the nucleus necessarily diverges, but that the expression for the 1st order energy on which the concept of the FCI is based, can nevertheless be justified by means of the Hellmann-Feynman theorem with a correction term if singular wave functions are involved. Finally some comments on a theory beyond first order are made.Dedicated to Professor J. Koutecký on the occasion of his 65th birthday     

Convergence in Conformal Field Theory

Convergence and analytic extension are of fundamental importance in the mathematical construction and study of conformal field theory. The author reviews some main convergence results, conjectures and problems in the construction and study of conformal field theories using the representation theory of vertex operator algebras. He also reviews the related analytic extension results, conjectures and problems. He discusses the convergence and analytic extensions of products of intertwining operators (chiral conformal fields) and of q-traces and pseudo-q-traces of products of intertwining operators. He also discusses the convergence results related to the sewing operation and the determinant line bundle and a higher-genus convergence result. He then explains conjectures and problems on the convergence and analytic extensions in orbifold conformal field theory and in the cohomology theory of vertex operator algebras.     

Unifying hidden-variable problems from quantum mechanics by logics of dependence and independence

We study hidden-variable models from quantum mechanics and their abstractions in purely probabilistic and relational frameworks by means of logics of dependence and independence, which are based on team semantics. We show that common desirable properties of hidden-variable models can be defined in an elegant and concise way in dependence and independence logic. The relationship between different properties and their simultaneous realisability can thus be formulated and proven on a purely logical level, as problems of entailment and satisfiability of logical formulae. Connections between probabilistic and relational entailment in dependence and independence logic allow us to simplify proofs. In many cases, we can establish results on both probabilistic and relational hidden-variable models by a single proof, because one case implies the other, depending on purely syntactic criteria. We also discuss the ‘no-go’ theorems by Bell and Kochen-Specker and provide a purely logical variant of the latter, introducing non-contextual choice as a team-semantical property.     

Tensor products of coherent configurations

A Cartesian decomposition of a coherent configuration ✗ is defined as a special set of its parabolics that form a Cartesian decomposition of the underlying set. It turns out that every tensor decomposition of ✗ comes from a certain Cartesian decomposition. It is proved that if the coherent configuration ✗ is thick, then there is a unique maximal Cartesian decomposition of ✗; i.e., there is exactly one internal tensor decomposition of ✗ into indecomposable components. In particular, this implies an analog of the Krull–Schmidt theorem for the thick coherent configurations. A polynomial-time algorithm for finding the maximal Cartesian decomposition of a thick coherent configuration is constructed.