Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices

Several modifications to the Davidson algorithm are systematically explored to establish their performance for an assortment of configuration interaction (CI) computations. The combination of a generalized Davidson method, a periodic two‐vector subspace collapse, and a blocked Davidson approach for multiple roots is determined to retain the convergence characteristics of the full subspace method. This approach permits the efficient computation of wave functions for large‐scale CI matrices by eliminating the need to ever store more than three expansion vectors ( b _i) and associated matrix‐vector products ( σ _i), thereby dramatically reducing the I/O requirements relative to the full subspace scheme. The minimal‐storage, single‐vector method of Olsen is found to be a reasonable alternative for obtaining energies of well‐behaved systems to within μE_h accuracy, although it typically requires around 50% more iterations and at times is too inefficient to yield high accuracy (ca. 10^?10 E_h) for very large CI problems. Several approximations to the diagonal elements of the CI Hamiltonian matrix are found to allow simple on‐the‐fly computation of the preconditioning matrix, to maintain the spin symmetry of the determinant‐based wave function, and to preserve the convergence characteristics of the diagonalization procedure. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1574–1589, 2001     

An improved Hardy-Sobolev inequality and its application

For , a bounded domain, and for , we improve the Hardy-Sobolev inequality by adding a term with a singular weight of the type . We show that this weight function is optimal in the sense that the inequality fails for any other weight function more singular than this one. Moreover, we show that a series of finite terms can be added to improve the Hardy-Sobolev inequality, which answers a question of Brezis-Vazquez. Finally, we use this result to analyze the behaviour of the first eigenvalue of the operator as increases to for .

     

Accurate computation of the smallest eigenvalue of a diagonally dominant -matrix

If each off-diagonal entry and the sum of each row of a diagonally dominant -matrix are known to certain relative accuracy, then its smallest eigenvalue and the entries of its inverse are known to the same order relative accuracy independent of any condition numbers. In this paper, we devise algorithms that compute these quantities with relative errors in the magnitude of the machine precision. Rounding error analysis and numerical examples are presented to demonstrate the numerical behaviour of the algorithms.

     

Sets of uniqueness for spherically convergent multiple trigonometric series

A subset of the -dimensional torus is called a set of uniqueness, or -set, if every multiple trigonometric series spherically converging to outside vanishes identically. We show that all countable sets are -sets and also that sets are -sets for every . In particular, , where is the Cantor set, is an set and hence a -set. We will say that is a -set if every multiple trigonometric series spherically Abel summable to outside and having certain growth restrictions on its coefficients vanishes identically. The above-mentioned results hold also for sets. In addition, every -set has measure , and a countable union of closed -sets is a -set.

     

Perturbation Analysis for the Eigenvalue Problem of a Formal Product of Matrices

We study the perturbation theory for the eigenvalue problem of a formal matrix product A ₁ ^{s 1} ··· A _p ^{s p}, where all A _k are square and s _k {–1, 1}. We generalize the classical perturbation results for matrices and matrix pencils to perturbation results for generalized deflating subspaces and eigenvalues of such formal matrix products. As an application we then extend the structured perturbation theory for the eigenvalue problem of Hamiltonian matrices to Hamiltonian/skew-Hamiltonian pencils.     

Eigenvalue estimate on a compact Riemann manifold

LetM be a compact Riemann manifold with the Ricci curvature ≽ - R(R = const. > 0) . Denote by d the diameter ofM. Then the first eigenvalue λ₁ ofM satisfies . Moreover if , then      

Nonlinear eigenvalue problems for quasilinear equations in unbounded domains

We prove the existence of a solution of the nonlinear equation in IR^N and in exterior domains, respectively. We concentrate to the case when p ≥ N and the nonlinearity f(x, · ) is “superlinear” and “subcritical”.     

A Liouville-type theorem on halfspaces for the Kohn Laplacian

Let be the Kohn Laplacian on the Heisenberg group and let be a halfspace of whose boundary is parallel to the center of . In this paper we prove that if is a non-negative -superharmonic function such that

then in .

     

Spectra of Some Interesting Combinatorial Matrices Related to Oriented Spanning Trees on a Directed Graph

The Laplacian of a directed graph G is the matrix L(G) = O(G) –, A(G) where A(G) is the adjaceney matrix of G and O(G) the diagonal matrix of vertex outdegrees. The eigenvalues of G are the eigenvalues of A(G). Given a directed graph G we construct a derived directed graph D(G) whose vertices are the oriented spanning trees of G. Using a counting argument, we describe the eigenvalues of D(G) and their multiplicities in terms of the eigenvalues of the induced subgraphs and the Laplacian matrix of G. Finally we compute the eigenvalues of D(G) for some specific directed graphs G. A recent conjecture of Propp for D(H _n ) follows, where H _n stands for the complete directed graph on n vertices without loops.     

Exact eigenstates for a class of models describing multiphoton processes in the presence of seven bosonic modes

With recent advances in Bose-Einstein condensation (BEC)[1—3], there has beenmuch interest in nonlinear processes in the various disciplines of physics, such asnonlinear multi-wave mixing processes[4]. Now, great efforts are devoted to constructingthe nonlinear quantized models to numerate the energy spectra and eigenstates of thesenonlinear processes[5—8]. But there still remain some problems with regard to interactionsamong several bosonic modes, for example, how to explicitly obtain the…