Related papers: Improved cutoff functions for short-range potentia…
A number of problems arise when long-range forces, such as those governed by Bessel functions, are used in particle-particle simulations. If a simple cut-off for the interaction is used, the system may find an equilibrium configuration at…
We show that using renormalization-group summation to generate the QCD radiative corrections to the $\pi-\gamma$ transition form factor, calculated with lightcone sum rules (LCSR), renders the strong coupling free of Landau singularities…
Our previously-developed calculational method (the partial wave cutoff method) is employed to evaluate explicitly scalar one-loop effective actions in a class of radially symmetric background gauge fields. Our method proves to be…
Machine learning approaches relying on such criteria as adversarial robustness or multi-agent settings have raised the need for solving game-theoretic equilibrium problems. Of particular relevance to these applications are methods targeting…
In the current work we revisit the pair-potential recently proposed by Wang et al. (Phys. Chem. Chem. Phys. 10624, 22, 2020) as a well defined finite-range alternative to the widely used Lennard-Jones interaction model. The advantage of…
We address a large-scale and nonconvex optimization problem, involving an aggregative term. This term can be interpreted as the sum of the contributions of N agents to some common good, with N large. We investigate a relaxation of this…
The Newton, Gauss--Newton and Levenberg--Marquardt methods all use the first derivative of a vector function (the Jacobian) to minimise its sum of squares. When the Jacobian matrix is ill-conditioned, the function varies much faster in some…
We present a unified analytical and numerical study of the one-dimensional Feshbach--Villars (FV) equation for spin-0 particles in the presence of several representative external potentials. Starting from the FV formulation of the…
The analysis of Frank Wolfe (FW) variants is often complicated by the presence of different kinds of "good" and "bad" steps. In this article we aim to simplify the convergence analysis of some of these variants by getting rid of such a…
Quantum mechanics for many-body systems may be reduced to the evaluation of integrals in 3N dimensions using Monte-Carlo, providing the Quantum Monte Carlo ab initio methods. Here we limit ourselves to expectation values for trial…
We demonstrate that valid inequalities, or lifted nonlinear cuts (LNC), can be projected to tighten the Second Order Cone (SOC), Convex DistFlow (CDF), and Network Flow (NF) relaxations of the AC Optimal Power Flow (AC-OPF) problem. We…
We develop new accelerated first-order algorithms in the Frank-Wolfe (FW) family for minimizing smooth convex functions over compact convex sets, with a focus on two prominent constraint classes: (1) polytopes and (2) matrix domains given…
This article establishes cutoff convergence or abrupt convergence of three statistical quantities for multivariate (Hurwitz) stable geometric Brownian motion: the autocorrelation function, the Wasserstein distance between the current state…
We consider the problem of finding the minimizer of a convex function $F: \mathbb R^d \rightarrow \mathbb R$ of the form $F(w) := \sum_{i=1}^n f_i(w) + R(w)$ where a low-rank factorization of $\nabla^2 f_i(w)$ is readily available. We…
Building upon recent developments of force-based estimators with a reduced variance for the computation of densities, radial distribution functions or local transport properties from molecular simulations, we show that the variance can be…
We extend correlated sampling from classical auxiliary-field quantum Monte Carlo to the quantum-classical (QC-AFQMC) framework, enabling accurate nuclear force computations crucial for geometry optimization and reaction dynamics. Stochastic…
The matrix Numerov method provides an efficient framework for solving the time-independent Schr\"odinger equation as a matrix eigenvalue problem. However, for singular potentials such as the Coulomb interaction, the expected fourth-order…
We construct a priori error estimation for the force error of the twin-range cutoff method, which is widely used to treat the short-range non-bonded interactions in molecular simulations. Based on the error and cost estimation, we develop a…
We address the efficient computation of power-law-based interaction potentials of homogeneous $d$-dimensional bodies with an infinite $n$-dimensional array of copies, including their higher-order derivatives. This problem forms a serious…
This paper presents a family of rapidly convergent summation formulas for various finite sums of analytic functions. These summation formulas are obtained by applying a series acceleration transformation involving Stirling numbers of the…