Related papers: Fast calculation of the electrostatic potential in…
We develop an efficient and convergent numerical method for solving the inverse problem of determining the potential of nonlinear hyperbolic equations from lateral Cauchy data. In our numerical method we construct a sequence of linear…
We present Tethered Monte Carlo, a simple, general purpose method of computing the effective potential of the order parameter (Helmholtz free energy). This formalism is based on a new statistical ensemble, closely related to the…
The study of accurate methods to estimate the distribution of stellar rotational velocities is important for understanding many aspects of stellar evolution. From such observations we obtain the projected rotational speed v sin(i) in order…
The refraction properties of phononic crystals are revealed by examining the anti-plane shear waves in doubly periodic elastic composites with unit cells containing rectangular and/or elliptical inclusions. The band-structure, group…
A new method for Ewald summation in planar/slablike geometry, i.e. systems where periodicity applies in two dimensions and the last dimension is "free" (2P), is presented. We employ a spectral representation in terms of both Fourier series…
A fast and spectrally accurate Ewald summation method for the evaluation of stokeslet, stresslet and rotlet potentials of three-dimensional Stokes flow is presented. This work extends the previously developed Spectral Ewald method for…
We present a rigorous Ewald summation formula to evaluate the electrostatic interactions in two-dimensionally periodic planar interfaces of three-dimensional systems. By rewriting the Fourier part of the summation formula of the original…
In this article, we study the speed of convergence of the supercell reduced Hartree-Fock~(rHF) model towards the whole space rHF model in the case where the crystal contains a local defect. We prove that, when the defect is charged, the…
We present a highly efficient proximal Markov chain Monte Carlo methodology to perform Bayesian computation in imaging problems. Similarly to previous proximal Monte Carlo approaches, the proposed method is derived from an approximation of…
We analyze the convergence of the exponential Lie and exponential Strang splitting applied to inhomogeneous second-order parabolic equations with Dirichlet boundary conditions. A recent result on the smoothing properties of these methods…
We present two methods of calculating the spatial entanglement of an interacting electron system within the framework of density-functional theory. These methods are tested on the model system of Hooke's atom for which the spatial…
A general synthetic iterative scheme is proposed to solve the Enskog equation within a Monte Carlo framework. The method demonstrates rapid convergence by reducing intermediate Monte Carlo evolution and preserves the asymptotic-preserving…
The coefficients of interatomic potential of simple form Exp-6 for neon are obtained. Repulsive part is calculated ab-initio in the Hartree-Fock approximation using the basis of atomic orbitals orthogonalized exactly on different lattice…
An iterative Monte Carlo inversion method for the calculation of particle pair potentials from given particle pair correlations is proposed in this paper. The new method, which is best referred to as Iterative Ornstein-Zernike Inversion,…
Computing the dispersion relation for two-dimensional photonic crystals is a notoriously challenging task: It involves solving parameterized Helmholtz eigenvalue problems with high-contrast coefficients. To resolve the challenge, we propose…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
We prove a novel inversion theorem for functionals given as power series in infinite-dimensional spaces and apply it to the inversion of the density-activity relation for inhomogeneous systems. This provides a rigorous framework to prove…
It was recently shown that the exact factorization of the electron-nuclear wavefunction allows the construction of a Schr\"odinger equation for the electronic system, in which the potential contains exactly the effect of coupling to the…
Flat-histogram Monte Carlo simulations are well-established, robust methods to perform random walks in a physical observable or parameter space, making them suitable for finding ground states or studying phase transitions in complex systems…
In the author's previous paper (Zhang et al. 2022), exponential convergence was proved for the perfectly matched layers (PML) approximation of scattering problems with periodic surfaces in 2D. However, due to the overlapping of…