Quantum mechanical study of molecules - Eigenvalues and eigenvectors of real symmetric matrices

Computer methods for calculating eigenvalue and eigenvectors of real symmetric matrices arising in problems of molecular quantum mechanic

Tridiagonal realization of the anti-symmetric Gaussian β\beta-ensemble

The Householder reduction of a member of the anti-symmetric Gaussian unitary ensemble gives an anti-symmetric tridiagonal matrix with all independent elements. The random variables permit the introduction of a positive parameter $\beta$, and the eigenvalue probability density function of the corresponding random matrices can be computed explicitly, as can the distribution of $\{q_i\}$, the first components of the eigenvectors. Three proofs are given. One involves an inductive construction based on bordering of a family of random matrices which are shown to have the same distributions as the anti-symmetric tridiagonal matrices. This proof uses the Dixon-Anderson integral from Selberg integral theory. A second proof involves the explicit computation of the Jacobian for the change of variables between real anti-symmetric tridiagonal matrices, its eigenvalues and $\{q_i\}$. The third proof maps matrices from the anti-symmetric Gaussian $\beta$-ensemble to those realizing particular examples of the Laguerre $\beta$-ensemble. In addition to these proofs, we note some simple properties of the shooting eigenvector and associated Pr\"ufer phases of the random matrices.Comment: 22 pages; replaced with a new version containing orthogonal transformation proof for both cases (Method III

Sturm and Sylvester algorithms revisited via tridiagonal determinantal representations

International audienceFirst, we show that Sturm algorithm and Sylvester algorithm, which compute the number of real roots of a given univariate polynomial, lead to two dual tridiagonal determinantal representations of the polynomial. Next, we show that the number of real roots of a polynomial given by a tridiagonal determinantal representation is greater than the signature of this representation

A family of tridiagonal pairs and related symmetric functions

A family of tridiagonal pairs which appear in the context of quantum integrable systems is studied in details. The corresponding eigenvalue sequences, eigenspaces and the block tridiagonal structure of their matrix realizations with respect the dual eigenbasis are described. The overlap functions between the two dual basis are shown to satisfy a coupled system of recurrence relations and a set of discrete second-order $q-$difference equations which generalize the ones associated with the Askey-Wilson orthogonal polynomials with a discrete argument. Normalizing the fundamental solution to unity, the hierarchy of solutions are rational functions of one discrete argument, explicitly derived in some simplest examples. The weight function which ensures the orthogonality of the system of rational functions defined on a discrete real support is given.Comment: 17 pages; LaTeX file with amssymb. v2: few minor changes, to appear in J.Phys.A; v3: Minor misprints, eq. (48) and orthogonality condition corrected compared to published versio

Explicit inverse of nonsingular Jacobi matrices

We present here the necessary and sufficient conditions for the invertibility of tridiagonal matrices, commonly named Jacobi matrices, and explicitly compute their inverse. The techniques we use are related with the solution of Sturm–Liouville boundary value problems associated to second order linear difference equations. These boundary value problems can be expressed throughout a discrete Schrödinger operator and their solutions can be computed using recent advances in the study of linear difference equations. The conditions that ensure the uniqueness solution of the boundary value problem lead us to the invertibility conditions for the matrix, whereas the solutions of the boundary value problems provide the entries of the inverse matrixPeer ReviewedPostprint (author's final draft