相关论文: Improved cutoff functions for short-range potentia…
We present a new reciprocal space analytical method to cutoff the long range interactions in supercell calculations for systems that are infinite and periodic in 1 or 2 dimensions, extending previous works for finite systems. The proposed…
We show that finite-range alternatives to the standard long-range BKS pair potential for silica might be used in molecular dynamics simulations. We study two such models that can be efficiently simulated since no Ewald summation is…
Theoretical estimates for the cutoff errors in the Ewald summation method for dipolar systems are derived. Absolute errors in the total energy, forces and torques, both for the real and reciprocal space parts, are considered. The…
This paper compares the Wolf method to the shifted forces (SF) method for efficient computer simulation of isotropic systems interacting via Coulomb forces, taking results from the Ewald summation method as representing the true behavior.…
The evaluation of electrostatic energy for a set of point charges in a periodic lattice is a computationally expensive part of molecular dynamics simulations (and other applications) because of the long-range nature of the Coulomb…
We study the convergence properties of the original and away-step Frank-Wolfe algorithms for linearly constrained stochastic optimization assuming the availability of unbiased objective function gradient estimates. The objective function is…
A classical observation in analysis asserts that lacunary systems of dilated functions show many properties which are also typical for systems of independent random variables. For example, if $(n_k)_{k \ge 1}$ is a sequence of integers…
The wide use of a speed-independent distance as a cut-off impact parameter together with Rutherford's scattering formula, within the cut-off theory, to account for charge screening in plasma environment embodies a clear inconsistency. A new…
A fictitious discussion is taken as a point of origin to present novel physical insight into the nature of gauge theory and the potential energy of QCD and QED at short distance. Emphasized is the considerable freedom in the cut-off…
We prove a functional inequality in any dimension controlling the derivative along a transport of the Riesz modulated energy in terms of the modulated energy itself. This modulated energy was introduced by the third author and collaborators…
We develop a subtractive renormalization scheme to evaluate the P-wave NN scattering phase shifts using chiral effective theory potentials. This allows us to consider arbitrarily high cutoffs in the Lippmann-Schwinger equation (LSE). We…
Nucleon-nucleon potentials evolved to low momentum, which show great promise in few- and many-body calculations, have generally been formulated with a sharp cutoff on relative momenta. However, a sharp cutoff has technical disadvantages and…
The Frank-Wolfe (FW) optimization algorithm has lately re-gained popularity thanks in particular to its ability to nicely handle the structured constraints appearing in machine learning applications. However, its convergence rate is known…
We show how the exact renormalization group for the effective action with a sharp momentum cutoff, may be organised by expanding one-particle irreducible parts in terms of homogeneous functions of momenta of integer degree (Taylor…
A general method has been developed to solve the Schr\"odinger equation for an arbitrary derivative of the $\delta$-function potential in 1-d using cutoff regularization. The work treats both the relativistic and nonrelativistic cases. A…
Ewald summation is widely used to calculate electrostatic interactions in computer simulations of condensed-matter systems. We present an analysis of the errors arising from truncating the infinite real- and Fourier-space lattice sums in…
The Frank-Wolfe method has become increasingly useful in statistical and machine learning applications, due to the structure-inducing properties of the iterates, and especially in settings where linear minimization over the feasible set is…
This paper is devoted to the investigation of multidimensional analogues of refined Bohr-type inequalities for bounded holomorphic mappings on the unit polydisc $\mathbb{D}^n$. We establish a sharp extension of the classical Bohr…
We study for bounded multiplicative functions $f$ sums of the form \begin{align*} \sum_{\substack{n\leq x \atop n\equiv a\pmod q}}f(n), \end{align*} establishing that their variance over residue classes $a \pmod q$ is small as soon as…
Recent variational calculations of the deuteron and the triton illustrate that simple wave function ansatze become more effective after evolving the nucleon-nucleon potential to lower momentum (``V_lowk''). However, wave function artifacts…