Related papers: Fast calculation of the electrostatic potential in…
We propose the fast semi-analytical method of modelling the polarization curves in the voltammetric experiment. The method is based on usage of the special func- tions and shows a big calculation speed and a high accuracy and stability. Low…
We present a method to considerably improve the numerical performance for solving Eliashberg-type coupled equations on the imaginary axis. Instead of the standard practice of introducing a hard numerical cutoff for treating the infinite…
This paper is devoted to the numerical symplectic approximation of the charged-particle dynamics (CPD) with arbitrary electromagnetic fields. By utilizing continuous-stage methods and exponential integrators, a general class of symplectic…
Using Poisson-Boltzmann equation and linear response theory, we derive an effective interaction potential due to a fixed charge distribution in a solution containing polyelectrolytes and point salt. We obtain an expression for the effective…
We present an exact single-electron picture that describes the correlated electron dynamics in strong laser fields. Our approach is based on the factorization of the electronic wavefunction as a product of a marginal and a conditional…
Standard Ewald sums, which calculate e.g. the electrostatic energy or the force in periodically closed systems of charged particles, can be efficiently speeded up by the use of the Fast Fourier Transformation (FFT). In this article we…
This article describes a method devised for efficient evaluation of arbitrary static magnetic and electric fields in a source free region needed for long time tracking of charged particles. Field values given on the boundary of the region…
Particle-in-Cell (PIC) simulation is the most important numerical tool in plasma physics. However, its long-term accuracy has not been established. To overcome this difficulty, we developed a canonical symplectic PIC method for the…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
In the space of all entire functions it is solved the problem of interpolation taking into account multiplicities by sums of the series of exponentials with the exponents from a given set. It is found a criterion of solubility of the…
The results of a theoretical investigation on the stopping power of ions moving in a disordered two-dimensional degenerate electron gas are presented. The stopping power for an ion is calculated employing linear response theory using the…
This paper concerns the exponentiation of monomial ideals. While it is customary for the exponentiation operation on ideals to consider natural powers, we extend this notion to powers where the exponent is a positive real number. Real…
The paper explores the numerical stability and the computational efficiency of a direct method for unfolding the resolution function from the measurements of the neutron induced reactions. A detailed resolution function formalism is laid…
Sampling equilateral closed polygons is of interest in the statistical study of ring polymers. Over the past 30 years, previous authors have proposed a variety of simple Markov chain algorithms (but have not been able to show that they…
High-temperature series are computed for a generalized $3d$ Ising model with arbitrary potential. Two specific ``improved'' potentials (suppressing leading scaling corrections) are selected by Monte Carlo computation. Critical exponents are…
We derive analytic solutions for the potential and field in a one-dimensional system of masses or charges with periodic boundary conditions, in other words Ewald sums for one dimension. We also provide a set of tools for exploring the…
A purely numerical method, Direct ComputationMethod is applied to evaluate Feynman integrals. This method is based on the combination of an efficient numerical integration and an efficient extrapolation. In addition, high-precision…
Iterative Fast Fourier Transform methods are useful for calculating the fields in composite materials and their macroscopic response. By iterating back and forth until convergence, the differential constraints are satisfied in Fourier…
An efficient and robust linear scaling method is presented for large scale {\it ab initio} electronic structure calculations of a wide variety of materials including metals. The detailed short range and the effective long range…