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The calculation of two- and four-particle observables is addressed within the framework of the truncated polynomial expansion method (TPEM). The TPEM replaces the exact diagonalization of the one-electron sector in models for fermions…
We provide an algorithm for computing semi-Fourier sequences for expressions constructed from arithmetic operations, exponentiations and integrations. The semi-Fourier sequence is a relaxed version of Fourier sequence for polynomials…
Scattering by an isolated defect embedded in a dielectric medium of two dimensional periodicity is of interest in many sub-fields of electrodynamics. Present approaches to compute this scattering rely either on the Born approximation and…
A common way to evaluate electronic integrals for polyatomic molecules is to use Becke's partitioning scheme [J. Chem. Phys.88, 2547 (1988)] in conjunction with overlapping grids centered at each atomic site. The Becke scheme was designed…
In this work, we developed analytic asymptotic methods for computing the Fourier modes of gravitational waves from post-Newtonian binary systems in the quasi-Keplerian parametrization in the high eccentricity regime. We have also derived…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
We introduce an accurate and efficient method for a class of nonlocal potential evaluations with free boundary condition, including the 3D/2D Coulomb, 2D Poisson and 3D dipolar potentials. Our method is based on a Gaussian-sum approximation…
This paper presents reconstructions of homogeneous targets from the 2D and 3D Fresnel databases by one-step imaging methods based on the computation of topological derivative and topological energy fields. The electromagnetic inverse…
Fast, high-order accurate algorithms for electromagnetic scattering from axisymmetric objects are of great importance when modeling physical phenomena in optics, materials science (e.g. meta-materials), and many other fields of applied…
A family of double-quantum excitation schemes is described for the solution nuclear magnetic resonance (NMR) of near-equivalent spin-1/2 pairs. These new methods exploit the spinor behaviour of 2-level systems, whose signature is the change…
We present an efficient approach to evaluate two-center two-electron integrals with exponential functions and with an arbitrary polynomial in electron-nucleus and electron-electron distances. We show that the master integral with the single…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
The exciton-exciton interaction is investigated for quasi-two-dimensional quantum structures. A bosonization scheme is applied including the full spin structure. For generating the effective interaction potentials, the Hartree-Fock and…
We propose a new method for the efficient approximation of a class of highly oscillatory weighted integrals where the oscillatory function depends on the frequency parameter $\omega \geq 0$, typically varying in a large interval. Our…
Oscillating integrals often arise in the theoretical description of phenomena in chemical physics, in particular in atomic and molecular collisions, and in spectroscopy. A computer code for the numerical evaluation of the oscillatory…
Fourier sine transforms containing irrational integrands are presented. Explicit closed form expressions are shown to be related to Lommel functions and in special cases to the Fresnel integrals. Such integrals arise in the semi-classical…
We consider finite approximations of a fractal generated by an iterated function system of affine transformations on $\mathbb{R}^d$ as a discrete set of data points. Considering a signal supported on this finite approximation, we propose a…
Calculating intermolecular charge transfer integrals in organic semiconductors requires substantial computer resource for each individual calculation. We might alternatively construct a machine learning model for transfer integrals, which…
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…
We provide a rigorous convergence proof demonstrating that the well-known semi-analytical Fourier cosine (COS) formula for the inverse Fourier transform of continuous probability distributions can be extended to discrete probability…