Related papers: Fast calculation of the electrostatic potential in…
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…
This letter is about effective approximation for a stochastic parabolic equation with a large potential in a periodic medium. Under a condition on the spectral properties of the associated cell problem, we prove that the solution can be…
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,…
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…
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…
The optical manifold method to compute the one-loop effective action in a static space-time is extended from the massless scalar field to the Maxwell field in any Feynman-like covariant gauge. The method is applied to the case of the…
We calculate the scalar potential in the gauged N=2 supergravity with a single hypermultiplet, whose generic quaternionic moduli space metric has an abelian isometry. This isometry is gauged by the use of a graviphoton gauge field. The…
The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is the particle-mesh interpolation. In this work, the optimal…
The 1/r Coulomb potential is calculated for a two dimensional system with periodic boundary conditions. Using polynomial splines in real space and a summation in reciprocal space we obtain numerically optimized potentials which allow us…
We consider the geometry relaxation of an isolated point defect embedded in a homogeneous crystalline solid, within an atomistic description. We prove a sharp convergence rate for a periodic supercell approximation with respect to uniform…
Ions are critical to the structure and stability of polyelectrolytes such as nucleic acids. In this work, we systematically calculated the potentials of mean force between two like-charged nanoparticles in salt solutions by Monte Carlo…
The use of electrostatic ion beam traps require to set many potentials on the electrodes (ten in our case), making the tuning much more difficult than with quadrupole traps. In order to obtain the best trapping conditions, an analytical…
In this work, we provide the mathematical elements we think essential for a proper understanding of the calculus of the electrostatic energy of point-multipoles of arbitrary order under periodic boundary conditions. The emphasis is put on…
To minimise systematic errors in Monte Carlo simulations of charged particles, long range electrostatic interactions have to be calculated accurately and efficiently. Standard approaches, such as Ewald summation or the naive application of…
In this paper, we propose, analyze and demonstrate a dynamic momentum method to accelerate power and inverse power iterations with minimal computational overhead. The method can be applied to real diagonalizable matrices, is provably…
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…
In this article, we propose an efficient method for sampling the relevant state space in condensed phase reactions. In the present method, the reaction is described by solving the electronic Schr\"{o}dinger equation for the solute atoms in…
In this work, an efficient approximation scheme has been proposed for getting accurate approximate solution of nonlinear partial differential equations with constant or variable coefficients satisfying initial conditions in a series of…
We consider approximating analytic functions on the interval $[-1,1]$ from their values at a set of $m+1$ equispaced nodes. A result of Platte, Trefethen \& Kuijlaars states that fast and stable approximation from equispaced samples is…
We consider an ionic fluid made with two species of mobile particles carrying either a positive or a negative charge. We derive a sum rule for the fourth moment of equilibrium charge correlations. Our method relies on the study of the…