Related papers: Fast calculation of the electrostatic potential in…
A new sampling methodology based on incomplete cosine expansion series is presented as an alternative to the traditional sinc function approach. Numerical integration shows that this methodology is efficient and practical. Applying the…
In this work, we extend the fractional linear multistep methods in [C. Lubich, SIAM J. Math. Anal., 17 (1986), pp.704--719] to the tempered fractional integral and derivative operators in the sense that the tempered fractional derivative…
In this paper we have discussed convergence of power series both in p-adic norm as well as real norm. We have investigated rational summability of power series with respect to both p-adic norm and real norm under certain conditions. Then we…
By using the theory of the elliptic integrals a new method of summation is proposed for a certain class of series and their derivatives involving hyperbolic functions. It is based on the termwise differentiation of the series with respect…
A new O(N) algorithm based on a recursion method, in which the computational effort is proportional to the number of atoms N, is presented for calculating the inverse of an overlap matrix which is needed in electronic structure calculations…
A method to sum over logarithmic potential in 2D and Coulomb potential in 3D with periodic boundary conditions in all directions is given. We consider the most general form of unit cells, the rhombic cell in 2D and the triclinic cell in 3D.…
We present general series solutions to the Tolman-Oppenheimer-Volkoff equations for compact stellar objects. We develop an algorithm to compute the coefficients of the power series in terms of the equation of state and its derivatives with…
Ewald summation and physically equivalent methods such as particle-mesh Ewald, kubic-harmonic expansions, or Lekner sums are commonly used to calculate long-range electrostatic interactions in computer simulations of polar and charged…
This article presents a high-order accurate numerical method for the evaluation of singular volume integral operators, with attention focused on operators associated with the Poisson and Helmholtz equations in two dimensions. Following the…
A major challenge of many diffraction calculations, using some form of the Rayleigh-Sommerfeld formulas, is the integration of a highly oscillatory integrand. Here we derive a potentially useful alternative form of solution to the Helmholtz…
The potential concept that is successful in classical electrodynamics should also be applicable to the nonlinear electromagnetic forces acting on matter. The obvious method of determining these potentials should be provided by Helmholtz's…
A powerful existing technique for evaluating statistical mechanical quantities in two-dimensional Ising models is based on constructing a matrix representing the nearest neighbor spin couplings and then evaluating the Pfaffian of the…
Fast ionic conduction is a defining property of solid electrolytes for all-solid-state batteries. Previous studies have suggested that liquid-like cation motion associated with fast ionic transport can disrupt crystalline symmetry, thereby…
The optimal conversion of a continuous inter-particle potential to a discrete equivalent is considered here. Existing and novel algorithms are evaluated to determine the best technique for creating accurate discrete forms using the minimum…
We describe a Monte Carlo scheme which, in a single simulation, yields a measurement of the chemical potential of a crystalline solid. Within the isobaric ensemble, this immediately provides an estimate of the system free energy, with…
A direct method is proposed for reconstruction of the effective atomic number by means of multi-energy radiography of the material. The accuracy of the method is up to 95% . Advantages over conventional radiographic methods, which ensure…
We report the implementation of 4-component spinor relativistic equation-of-motion coupledcluster method within the single- and double- excitation approximation to calculate ionization potential (EOM-CCSD) of molecules. We have applied this…
The recently developed iterated stockholder atoms (ISA) approach of Lillestolen and Wheatley (Chem. Commun. {\bf 2008}, 5909 (2008)) offers a powerful method for defining atoms in a molecule. However, the real-space algorithm is known to…
Motivated by classical vortex blob methods for the Euler equations, we develop a numerical blob method for the aggregation equation. This provides a counterpoint to existing literature on particle methods. By regularizing the velocity field…
This work is motivated by the monitoring of conductive clogging deposits in steam generator at the level of support plates. One would like to use monoaxial coils measurements to obtain estimates on the clogging volume. We propose a 3D shape…