相关论文: Fast calculation of the electrostatic potential in…
We describe a Monte Carlo scheme which, in a single simulation, yields a measurement of the chemical potential of a crystalline solid. Within the isobaric ensemble, this immediately provides an estimate of the system free energy, with…
We propose a new method to accelerate the convergence of optimization algorithms. This method simply adds a power coefficient $\gamma\in[0,1)$ to the gradient during optimization. We call this the Powerball method and analyze the…
The anisotropic diffusion equation is imperative in understanding cosmic ray diffusion across the Galaxy, the heliosphere, and its interplay with the ambient magnetic field. This diffusion term contributes to the highly stiff nature of the…
We introduce a practical and efficient approach for calculating the all-electron full potential bandstructure in real space, employing a finite element basis. As an alternative to the k-space method, the method involves the self-consistent…
The evaluation of a matrix exponential function is a classic problem of computational linear algebra. Many different methods have been employed for its numerical evaluation [Moler C and van Loan C 1978 SIAM Review 20 4], none of which…
Results on the rational approximation of functions containing singularities are presented. We build further on the ''lightning method'', recently proposed by Trefethen and collaborators, based on exponentially clustering poles close to the…
We introduce a scheme to entangle Rydberg ions in a linear ion crystal, using the high electric polarizability of the Rydberg electronic states in combination with mutual Coulomb coupling of ions that establishes common modes of motion.…
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…
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…
An exact method for direct calculation of the Jost function and Jost solutions for a repulsive singular potential is presented. Within this method the Schrodinger equation is replaced by an equivalent system of linear first-order…
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…
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…
Periodic configurations of electrodes, in particular of microelectrodes, have been of interest since the advent of microfabrication. In this report, theory which is common to any periodic cell (or any cell that can be extended periodically)…
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…
We introduce a direct Boltzmann inversion method to infer the interaction potential in particle systems using as input particle configurations generated at an arbitrary state point of the system. Unlike iterative Boltzmann inversion, the…
We study the computation of equilibrium points of electrostatic potentials: locations in space where the electrostatic force arising from a collection of charged particles vanishes. This is a novel scenario of optimization in which…
The order dependent mapping method, its convergence has recently been proven for the energy eigenvalue of the anharmonic oscillator, is applied to re-sum the standard perturbation series for Stark effect of the hydrogen atom. We perform a…
We describe a rapidly converging algorithm for solving the Kohn--Sham equations and equations of similar structure that appear frequently in calculations of the structure of inhomogeneous electronic many--body systems. The algorithm has its…
We propose two easy-to-implement fast algorithms based on moment-matching to compute the nonlocal potential $\varphi(\textbf{x})=(U\ast \rho)(\textbf{x})$ on bounded domain, where the kernel $U$ is singular at the origin and the density…
We present a systematical method for obtaining analytical long-range embedded-atom potentials based on the lattice-inversion method. The potentials converge faster (exponentially) than Sutton and Chen's power-law potentials (Philos. Mag.…