Related papers: An adaptive interpolation scheme for molecular pot…
A numerical scheme is described for accurately accommodating oblique, non-aligned, boundaries, on a three-dimensional cartesian grid. The scheme gives second-order accuracy in the solution for potential of Poisson's equation using compact…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…
For a function that is analytic on and around an interval, Chebyshev polynomial interpolation provides spectral convergence. However, if the function has a singularity close to the interval, the rate of convergence is near one. In these…
A reconstruction algorithm for unfolding the neutron energy spectrum has been developed based on the potential reduction interior point. This algorithm can be easily applied to the neutron energy spectrum reconstruction in the recoil proton…
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…
Algorithms that promise to leverage resources of quantum computers efficiently to accelerate the finite element method have emerged. However, the finite element method is usually incorporated into a high-level numerical scheme which allows…
This work considers a multiobjective version of the unit commitment problem that deals with finding the optimal generation schedule of a firm, over a period of time and a given electrical network. With growing importance of environmental…
Accurate prediction of surface energies and stabilities is essential for materials design, yet first-principles calculations remain computationally expensive and most existing interatomic potentials are trained only on bulk systems. Here,…
For many physical quantities, theory supplies weak- and strong-coupling expansions of the types $\sum a_n \alpha ^n$ and $ \alpha ^p\sum b_n (\alpha^{-2/q) ^n$, respectively. Either or both of these may have a zero radius of convergence. We…
Particle-in-cell codes are the most widely used simulation tools for kinetic studies of ultra-intense laser-plasma interactions. Using the motion of a single electron in a plane electromagnetic wave as a benchmark problem, we show…
Surface integral equation (SIE) methods are of great interest for the numerical solution of Maxwell's equations in the presence of homogeneous objects. However, existing SIE algorithms have limitations, either in terms of scalability,…
Port-Hamiltonian systems provide an energy-based modeling paradigm for dynamical input-state-output systems. At their core, they fulfill an energy balance relating stored, dissipated and supplied energy. To accurately resolve this energy…
Understanding material surfaces and interfaces is vital in applications like catalysis or electronics. By combining energies from electronic structure with statistical mechanics, ab initio simulations can in principle predict the structure…
We present a new simulation scheme which allows an efficient sampling of reconfigurable supramolecular structures made of polymeric constructs functionalized by reactive binding sites. The algorithm is based on the configurational bias…
Programmable integrated photonics (PIP) has emerged as a powerful on-chip platform for optical signal processing and computing, enabling the implementation of reconfigurable N$\times$N unitary matrix transformations through meshes of…
We construct cubature methods on scattered data via resampling on the support of known algebraic cubature formulas, by different kinds of adaptive interpolation (polynomial, RBF, PUM). This approach gives a promising alternative to other…
New algorithms for fast wavelet transforms with biorthogonal spline wavelets on nonuniform grids are presented. In contrary to classical wavelet transforms, the algorithms are not based on filter coefficients, but on algorithms for B-spline…
Phonon calculations based on first principle electronic structure theory, such as the Kohn-Sham density functional theory, have wide applications in physics, chemistry and material science. The computational cost of first principle phonon…
The smoothed particle hydrodynamics (SPH) method has been increasingly used to study fluid problems in recent years; but its computational cost can be high if high resolution is required. In this study, an adaptive resolution method based…
In this relation I present a technique of construction and fast evaluation of a family of cubic polynomials for analytic smoothing and graphical rendering of particles trajectories for flows in a generic geometry. The principal result of…