Related papers: Shifted forces in molecular dynamics
Aiming to approach the thermodynamical properties of hard-core systems by standard molecular dynamics simulation, we propose setting a repulsive constant-force for overlapping particles. That is, the discontinuity of the pair potential is…
We present our updated results of the nucleon-nucleon potential in quenched lattice QCD simulations with the plaquette gauge action and the Wilson quark action on the 32^4(\simeq (4.4 fm)^4) lattice. From the equal-time Bethe-Salpeter (BS)…
Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…
Molecular dynamics simulations have been performed to understand true atomic resolution, which has been observed on the Si(111)-7$\times$7 surface by dynamic force microscopy in ultra high vacuum(UHV). Stable atomic-scale contrast is…
This paper introduces a new version of the smoothly trimmed mean with a more general version of weights, which can be used as an alternative to the classical trimmed mean. We derive its asymptotic variance and to further investigate its…
The theory of interaction at one point is developed for the one-dimensional Schrodinger equation. In analog with the three-dimensional case, the resulting interaction is referred to as the Fermi pseudo-potential. The dominant feature of…
The long-range terms of the subleading chiral three-nucleon force [published in Phys.\,Rev.\,C77, 064004 (2008)] are specified to the case of three neutrons. From these $3n$-interactions an effective density-dependent neutron-neutron…
Force fields for molecular dynamics are usually developed manually, limiting their transferability and making systematic exploration of functional forms challenging. We developed a graph neural network that assigns all force field…
The solid-liquid interface free energy \gamma sl is a key parameter controlling nucleation and growth during solidification and other phenomena. There are intrinsic difficulties in obtaining accurate experimental values, and the previous…
A weighted difference of the $g$-factors of the Li- and H-like ion of the same element is studied and optimized in order to maximize the cancellation of nuclear effects. To this end, a detailed theoretical investigation is performed for the…
Many practical reinforcement learning environments have a discrete factored action space that induces a large combinatorial set of actions, thereby posing significant challenges. Existing approaches leverage the regular structure of the…
By means of molecular dynamics simulations, we study the stationary points of the potential energy in a Lennard-Jones liquid, giving a purely geometric characterization of the energy landscape of the system. We find a linear relation…
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…
Using deep neural nets as function approximator for reinforcement learning tasks have recently been shown to be very powerful for solving problems approaching real-world complexity. Using these results as a benchmark, we discuss the role…
We give an analysis of a continuation algorithm for the numerical solution of the force-based quasicontinuum equations. The approximate solution of the force-based quasicontinuum equations is computed by an iterative method using an…
Machine learning techniques are increasingly being applied in high-energy nuclear physics data analysis thanks to their outstanding performance. One key challenge in such applications is the construction of training samples that can…
Post-transcriptional modifications are crucial for RNA function and can affect its structure and dynamics. Force-field based classical molecular dynamics simulations are a fundamental tool to characterize biomolecular dynamics and their…
A recently proposed renormalization scheme can be used to deal with nonrelativistic potential scattering exhibiting ultraviolet divergence in momentum space. A numerical application of this scheme is made in the case of potential scattering…
A deformation of the standard prolongation operation, defined on sets of vector fields in involution rather than on single ones, was recently introduced and christened "\sigma-prolongation"; correspondingly one has "\sigma-symmetries" of…
We determine the curvature of the pseudo-critical line of strong interactions by means of numerical simulations at imaginary chemical potentials. We consider $N_f=2+1$ stout improved staggered fermions with physical quark masses and the…