Multiresolution quantum chemistry in multiwavelet bases: Hartree-Fock exchange

In a previous study we reported an efficient, accurate multiresolution solver for the Kohn-Sham self-consisitent field (KS-SCF) method for general polyatomic molecules. This study presents an efficient numerical algorithm to evalute Hartree-Fock (HF) exchange in the multiresolution SCF method to solve the HF equations. The algorithm employs fast integral convolution with the Poission kernel in the nonstandard form, screening the sparse multiwavelet representation to compute results of the integral operator only where required by the nonlocal exchange operator. Localized molecular obitals are used to attain near linear scaling. Results for atoms and molecules demonstrate reliable precision and speed. Calculations for small water clusters demonstrate a total cost to compute the HF exchange potential for all n(occ) occpuied MOs scaling as O(n(occ) (1.5)).     

On Generalized Gaussian Quadratures for Exponentials and Their Applications

We introduce new families of Gaussian-type quadratures for weighted integrals of exponential functions and consider their applications to integration and interpolation of bandlimited functions.We use a generalization of a representation theorem due to Carathéodory to derive these quadratures. For each positive measure, the quadratures are parameterized by eigenvalues of the Toeplitz matrix constructed from the trigonometric moments of the measure. For a given accuracy ε, selecting an eigenvalue close to ε yields an approximate quadrature with that accuracy. To compute its weights and nodes, we present a new fast algorithm.These new quadratures can be used to approximate and integrate bandlimited functions, such as prolate spheroidal wave functions, and essentially bandlimited functions, such as Bessel functions. We also develop, for a given precision, an interpolating basis for bandlimited functions on an interval.     

A Multiresolution Method for Numerical Reduction and Homogenization of Nonlinear ODEs

The multiresolution analysis (MRA) strategy for the reduction of a nonlinear differential equation is a procedure for constructing an equation directly for the coarse scale component of the solution. The MRA homogenization process is a method for building a simpler equation whose solution has the same coarse behavior as the solution to a more complex equation. We present two multiresolution reduction methods for nonlinear differential equations: a numerical procedure and an analytic method. We also discuss one possible appproach to the homogenization method.     

The inversion problem and applications of the generalized radon transform

We prove that under certain conditions the inversion problem for the generalized Radon transform reduces to solving a Fredholm integral equation and we obtain the asymptotic expansion of the symbol of the integral operator in this equation. We consider applications of the generalized Radon transform to partial differential equations with variable coefficients and provide a solution to the inversion problem for the attenuated and exponential Radon transforms.     

Multiresolution quantum chemistry in multiwavelet bases: Analytic derivatives for Hartree-Fock and density functional theory

An efficient and accurate analytic gradient method is presented for Hartree-Fock and density functional calculations using multiresolution analysis in multiwavelet bases. The derivative is efficiently computed as an inner product between compressed forms of the density and the differentiated nuclear potential through the Hellmann-Feynman theorem. A smoothed nuclear potential is directly differentiated, and the smoothing parameter required for a given accuracy is empirically determined from calculations on six homonuclear diatomic molecules. The derivatives of N2 molecule are shown using multiresolution calculation for various accuracies with comparison to correlation consistent Gaussian-type basis sets. The optimized geometries of several molecules are presented using Hartree-Fock and density functional theory. A highly precise Hartree-Fock optimization for the H2O molecule produced six digits for the geometric parameters.     

Fast adaptive algorithms in the non-standard form for multidimensional problems

We present a fast, adaptive multiresolution algorithm for applying integral operators with a wide class of radially symmetric kernels in dimensions one, two and three. This algorithm is made efficient by the use of separated representations of the kernel. We discuss operators of the class (−Δ+μ²I)^−α, where μ0 and 0<α<3/2, and illustrate the algorithm for the Poisson and Schrödinger equations in dimension three. The same algorithm may be used for all operators with radially symmetric kernels approximated as a weighted sum of Gaussians, making it applicable across multiple fields by reusing a single implementation. This fast algorithm provides controllable accuracy at a reasonable cost, comparable to that of the Fast Multipole Method (FMM). It differs from the FMM by the type of approximation used to represent kernels and has the advantage of being easily extendable to higher dimensions.