Eigenvalues and eigenvectors

Abstract: A method for accurate and efficient local density functional calculations (LDF) on molecules is described and presented with results The method, Dmol for short, uses fast convergent three‐dimensional numerical integrations to calculate the matrix elements occurring in the Ritz variation method The flexibility of the integration technique opens the way to use the most efficient variational basis sets A practical choice of numerical basis sets is shown with a built‐in capability to reach the LDF dissociation limit exactly Dmol includes also an efficient, exact approach for calculating the electrostatic potential Results on small molecules illustrate present accuracy and error properties of the method Computational effort for this method grows to leading order with the cube of the molecule size Except for the solution of an algebraic eigenvalue problem the method can be refined to quadratic growth for large molecules

Abstract: Partial table of contents: THE ALGEBRA OF LINEAR TRANSFORMATIONS AND QUADRATIC FORMS. Transformation to Principal Axes of Quadratic and Hermitian Forms. Minimum-Maximum Property of Eigenvalues. SERIES EXPANSION OF ARBITRARY FUNCTIONS. Orthogonal Systems of Functions. Measure of Independence and Dimension Number. Fourier Series. Legendre Polynomials. LINEAR INTEGRAL EQUATIONS. The Expansion Theorem and Its Applications. Neumann Series and the Reciprocal Kernel. The Fredholm Formulas. THE CALCULUS OF VARIATIONS. Direct Solutions. The Euler Equations. VIBRATION AND EIGENVALUE PROBLEMS. Systems of a Finite Number of Degrees of Freedom. The Vibrating String. The Vibrating Membrane. Green's Function (Influence Function) and Reduction of Differential Equations to Integral Equations. APPLICATION OF THE CALCULUS OF VARIATIONS TO EIGENVALUE PROBLEMS. Completeness and Expansion Theorems. Nodes of Eigenfunctions. SPECIAL FUNCTIONS DEFINED BY EIGENVALUE PROBLEMS. Bessel Functions. Asymptotic Expansions. Additional Bibliography. Index.

Abstract: Eigenvalues and the Laplacian of a graph Isoperimetric problems Diameters and eigenvalues Paths, flows, and routing Eigenvalues and quasi-randomness Expanders and explicit constructions Eigenvalues of symmetrical graphs Eigenvalues of subgraphs with boundary conditions Harnack inequalities Heat kernels Sobolev inequalities Advanced techniques for random walks on graphs Bibliography Index.