相关论文: Shifted forces in molecular dynamics

We consider the effect of a small cut-off epsilon on the velocity of a traveling wave in one dimension. Simulations done over more than ten orders of magnitude as well as a simple theoretical argument indicate that the effect of the cut-off…

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…

The accurate treatment of long-range energy terms such as van der Waals interactions is crucial for reliable free energy calculations in molecular simulations. Methods like force switching, potential switching, potential shifting, and Ewald…

The Lennard-Jones 12-6 potential (LJ) is arguably the most widely used pair potential in Molecular Simulations. In fact, it is so popular that the question is rarely asked whether it is fit for purpose. In this paper, we argue that, whilst…

Separable nucleon-nucleon potentials are calculated using inverse scattering techniques as presented in previously published work. The dependence of the potentials on the momentum cut-off of the scattering phase-shifts is studied. Some…

We discuss kinematical enhancements of cutoff effects at short and intermediate distances. Starting from a pedagogical example with periodic boundary conditions, we switch to the case of the Schroedinger Functional, where the theoretical…

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 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…

The optimal conversion of a continuous inter-particle potential to a discrete equivalent is considered here. Existing and novel algorithms are evaluated to determine the best technique for creating accurate discrete forms using the minimum…

We present a lattice QCD study for the cutoff effects on nuclear forces. Two-nucleon forces are determined from Nambu-Bethe-Salpeter (NBS) wave functions using the HAL QCD method. Lattice QCD simulations are performed employing N_f = 2…

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 report the improvement of five argon force fields by scaling Lennard-Jones energy ($\epsilon$) and distance ($\sigma$) parameters to reproduce liquid-vapor phase diagram and surface tension simultaneously, with molecular dynamics.…

Machine learning interatomic potentials (MLIPs) have proven to be wildly useful for molecular dynamics simulations, powering countless drug and materials discovery applications. However, MLIPs face two primary bottlenecks preventing them…

In Molecular Dynamics (MD), the forces applied to atoms derive from potentials which describe the energy of bonds, valence angles, torsion angles, and Lennard-Jones interactions of which molecules are made. These de finitions are classic;…

In order to incorporate the finite range effect into effective interactions, a modification of the Skyrme force by introducing a cut-off factor for high momentum transfers is proposed. The parameters of the cut-off factor are determined by…

Even though the computation of local properties, such as densities or radial distribution functions, remains one of the most standard goals of molecular simulation, it still largely relies on straighforward histogram-based strategies. Here…

We present an efficient method to mix well converged ab initio forces with simpler and faster ones in molecular dynamics. While the cheap forces are evaluated every time step, the converged ones correct the trajectory only every n time…

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…

We propose that future experiments aiming at the detection of deviations from the inverse square gravitational law on submillimetric scales can be used to test the modified Newtonian dynamics theory (MOND). Current experiments are able to…

We derive the non-retarded energy shift of a neutral atom for two different geometries. For an atom close to a cylindrical wire we find an integral representation for the energy shift, give asymptotic expressions, and interpolate…