相关论文: Direct Wolf summation of a polarizable force field…

We propose a fast and scalable Polyatomic Frank-Wolfe (P-FW) algorithm for the resolution of high-dimensional LASSO regression problems. The latter improves upon traditional Frank-Wolfe methods by considering generalized greedy steps with…

One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…

We investigate variants of the Frank-Wolfe (FW) algorithm for smoothing and strongly convex optimization over polyhedral sets, with the goal of designing algorithms that achieve linear convergence while minimizing per-iteration complexity…

We introduce an efficient algorithmic procedure for implementing the direct formula that represents the product of splines in the B-spline basis. We first demonstrate the relevance of this direct approach through numerical evidence showing…

We extend the applicability range of fermionic path integral Monte Carlo simulations to heavier elements and lower temperatures by introducing various localized nodal surfaces. Hartree-Fock nodes yield the most accurate prediction for…

We use the Direct Simulation Monte Carlo (DSMC) method combined with an n-body code to study the dynamics of the interaction between a gas-rich spiral galaxy and intracluster or intragroup medium, often known as the ram pressure scenario.…

Recently, the butterfly approximation scheme and hierarchical approximations have been proposed for the efficient computation of integral transforms with oscillatory and with asymptotically smooth kernels. Combining both approaches, we…

The approximate computation of all gravitational forces between $N$ interacting particles via the fast multipole method (FMM) can be made as accurate as direct summation, but requires less than $\mathcal{O}(N)$ operations. FMM groups…

We apply the Direct Simulation Monte Carlo (DSMC) method, developed originally to calculate rarefied gas dynamical problems, to study the gas flow in an accretion disc in a close binary system. The method involves viscosity and thermal…

In this work, we propose a linear machine learning force matching approach that can directly extract pair atomic interactions from ab initio calculations in amorphous structures. The local feature representation is specifically chosen to…

Fast Ewald summation efficiently evaluates Coulomb interactions and is widely used in molecular dynamics simulations. It is based on a split into a short-range and a long-range part, where evaluation of the latter is accelerated using the…

The ionization of atoms and molecules by strong laser fields has been studied extensively, both theoretically and experimentally. The strong-field approximation (SFA) allows for the analytical solution of the Schr\"{o}dinger equation and…

In this paper, we consider Frank-Wolfe-based algorithms for composite convex optimization problems with objective involving a logarithmically-homogeneous, self-concordant functions. Recent Frank-Wolfe-based methods for this class of…

A major challenge of many diffraction calculations, using some form of the Rayleigh-Sommerfeld formulas, is the integration of a highly oscillatory integrand. Here we derive a potentially useful alternative form of solution to the Helmholtz…

Diffraction tomography using coherent holographic imaging has been proposed by Emil Wolf in 1969 to extract 3D information from transparent, inhomogeneous objects. At the same time, the Wolf equations describe the propagation correlations…

In this paper, we study the properties of the Frank-Wolfe algorithm to solve the \ExactSparse reconstruction problem. We prove that when the dictionary is quasi-incoherent, at each iteration, the Frank-Wolfe algorithm picks up an atom…

We present simulation results for the 2-flavour Schwinger model with dynamical Ginsparg-Wilson fermions. Our Dirac operator is constructed by inserting an approximately chiral hypercube operator into the overlap formula, which yields the…

Developing accurate, transferable, and computationally-efficient interatomic forcefields is key to facilitate the modeling of silicate glasses. However, the high number of forcefield parameters that need to be optimized render traditional…

Renormalization-group methods in soft-collinear effective theory are used to perform the resummation of large perturbative logarithms for deep-inelastic scattering in the threshold region x->1. The factorization theorem for the structure…

In the context of gridless sparse optimization, the Sliding Frank Wolfe algorithm recently introduced has shown interesting analytical and practical properties. Nevertheless, is application to large data, such as in the case of 3D…