相关论文: Direct Wolf summation of a polarizable force field…
The quality of biomolecular simulations critically depends on the accuracy of the force field used to calculate the potential energy of the molecular configurations. Currently, most simulations employ non-polarisable force fields, which…
Space plasma studies frequently use in situ magnetic field measurements taken from many spacecraft simultaneously. A useful data product of these measurements is the reconstructed magnetic field in a volume near the spacecraft observatory.…
Stokes flows with near-touching rigid particles induce near-singular lubrication forces under relative motion, making their accurate numerical treatment challenging. With the aim of controlling the accuracy with a computationally cheap…
We construct an effective field theory valid for processes in which highly energetic light-like particles interact with collinear and soft degrees of freedom, using the decay B -> X_s + gamma near the endpoint of the photon spectrum, x = 2…
We propose an enhanced zeroth-order stochastic Frank-Wolfe framework to address constrained finite-sum optimization problems, a structure prevalent in large-scale machine-learning applications. Our method introduces a novel double variance…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
We apply Soft-Collinear Effective Theory to prove at leading power in Lambda_QCD/m_b a factorization formula for the radiative leptonic decay B -> gamma l nu. Large logarithms entering the hard-scattering kernel are systematically resummed…
Density functional approximations are known to significantly overestimate the polarizabilities of long chain-like molecules. We study the static electric dipole polarizabilities and the vertical ionization potentials of polyacenes from…
We present an implementation of the fast multipole method for computing coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole moments. We demonstrate the expected $O(N)$ scaling of that…
We have extended the multilevel summation (MLS) method, originally developed to evaluate long-range Coulombic interactions in molecular dynamics (MD) simulations [Skeel et al., J. Comput. Chem., 23, 673 (2002)], to handle dispersion…
In this paper we provide an introduction to the Frank-Wolfe algorithm, a method for smooth convex optimization in the presence of (relatively) complicated constraints. We will present the algorithm, introduce key concepts, and establish…
The Linearized Poisson--Boltzmann (LPB) equation is a popular and widely accepted model for accounting solvent effects in computational (bio-) chemistry. In the present article we derive the analytical forces of the…
We study vacuum polarisation effects of a Dirac field coupled to an external scalar field and derive a semi-classical expansion of the regu-larised vacuum energy. The leading order of this expansion is given by a classical formula due to…
For many physical quantities, theory supplies weak- and strong-coupling expansions of the types $\sum a_n \alpha ^n$ and $ \alpha ^p\sum b_n (\alpha^{-2/q) ^n$, respectively. Either or both of these may have a zero radius of convergence. We…
The Frank-Wolfe (FW) method is a popular approach for solving optimization problems with structured constraints that arise in machine learning applications. In recent years, stochastic versions of FW have gained popularity, motivated by…
We construct and explore the physical properties of \textit{scalaroca stars}: spherically symmetric solitonic solutions made of a complex scalar field $\Phi$ and a complex Proca field $A^\mu$. We restrict our attention to configurations in…
We report a Monte Carlo simulation of deposition of magnetic particles on a one-dimensional substrate. Incoming particles interact with those that are already part of the deposit via a dipole-dipole potential. The strength of the dipolar…
We consider the Frank-Wolfe algorithm for solving variational inequalities over compact, convex sets under a monotone $C^1$ operator and vanishing, nonsummable step sizes. We introduce a continuous-time interpolation of the discrete…
We provide a worldline representation of the one-loop effective action for a Dirac particle coupled to external scalar, pseudoscalar, vector and axialvector fields. Extending previous work by two of the authors on the pure…
The accuracy of atomistic simulations depends on the precision of force fields. Traditional numerical methods often struggle to optimize the empirical force field parameters for reproducing target properties. Recent approaches rely on…