相关论文: Fast calculation of the electrostatic potential in…
This article is concerned with the numerical simulations of perfect crystals. We study the rate of convergence of the reduced Hartree-Fock (rHF) model in a supercell towards the periodic rHF model in the whole space. We prove that, whenever…
We present new efficient (O(N log N)) methods for computing three quantities crucial to electronic structure calculations: the ionic potential, the electron-ion contribution to the Born-Oppenheimer forces, and the electron-ion contribution…
In this work we demonstrate the robustness of a real-space approach for the treatment of infinite systems described with periodic boundary conditions that we have recently proposed [J. Phys. Chem. Lett. 17, 7090]. In our approach we extract…
A modified 3D-Ewald summation is presented for accurately simulating the ion-dipole mixture under dielectric confinement. The method is based on the combination of image charges and image dipoles with the conventional Ewald summation and…
We present a fast method for evaluating expressions of the form $$ u_j = \sum_{i = 1,i \not = j}^n \frac{\alpha_i}{x_i - x_j}, \quad \text{for} \quad j = 1,\ldots,n, $$ where $\alpha_i$ are real numbers, and $x_i$ are points in a compact…
The Ewald summation technique is generalised to power-law 1/|r|^k potentials in three-, two- and one-dimensional geometries with explicit formulae for all the components of the sums. The cases of short-range, long-range and "marginal"…
The evaluation of Coulomb forces is a difficult task. The summations that are involved converge only conditionally and care has to be taken in selecting the appropriate procedure to define the limits. The Ewald method is a standard method…
I propose a method to calculate logarithmic interaction in two dimensions and coulomb interaction in three dimensions under periodic boundary conditions. This paper considers the case of a rectangular cell in two dimensions and an…
We present a wavefunction-based approach to correlated ab initio calculations on crystalline insulators of infinite extent. It uses the representation of the occupied and the unoccupied (virtual) single-particle states of the infinite solid…
A method of numerically evaluating slowly convergent monotone series is described. First, we apply a condensation transformation due to Van Wijngaarden to the original series. This transforms the original monotone series into an alternating…
The numerical matrix Numerov algorithm is used to solve the stationary Schr\"odinger equation for central Coulomb potentials. An efficient approximation for accelerating the convergence is proposed. The Numerov method is error-prone if the…
A popular version of the finite strain Maxwell fluid is considered, which is based on the multiplicative decomposition of the deformation gradient tensor. The model combines Newtonian viscosity with hyperelasticity of Mooney-Rivlin type; it…
This paper presents a family of rapidly convergent summation formulas for various finite sums of analytic functions. These summation formulas are obtained by applying a series acceleration transformation involving Stirling numbers of the…
When evaluating the electrostatic potential, periodic boundary conditions in one, two or three of the spatial dimensions are often needed for different applications. The triply periodic Ewald summation formula is classical, and Ewald…
In the space of holomorphic functions in a convex domain it is studied the interpolation problem by means of sums of the series of exponentials converging uniformly on all compact sets of the domain. The discrete set of the interpolation…
We derive the exact longitudinal plasmon dispersion relations, $\omega(k)$ of classical one and two dimensional Wigner crystals at T=0 from the real space equations of motion, of which properly accounts for the full unscreened Coulomb…
The in-plane polarizational stopping power of heavy-ion diclusters in a two-dimensional strongly coupled electron liquid is studied. Analytical expressions for the stopping power of both fast and slow projectiles are derived. To go beyond…
Ab initio calculations of the electronic energy loss of ions moving in aluminum crystal are presented, within linear-response theory, from a realistic description of the one-electron band-structure and a full treatment of the dynamical…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
In a recent Letter we introduced Hellmann-Feynman operator sampling in diffusion Monte Carlo calculations. Here we derive, by evaluating the second derivative of the total energy, an efficient method for the calculation of the static…