相关论文: Shifted forces in molecular dynamics

Machine learned chemical potentials have shown great promise as alternatives to conventional computational chemistry methods to represent the potential energy of a given atomic or molecular system as a function of its geometry. However,…

The role of cut-off and dimensional regularizations is discussed in the context of obtaining a renormalized nucleon-nucleon potential from the chiral Lagrangian formulation of the effective field theory due to Weinberg. Both types of…

Machine learning (ML) has become a commonplace approach in the development of interatomic potentials for molecular dynamics simulations, and its use also for radiation effect modelling is increasing. In this work, we investigate the effects…

We study fragmentation numerically using a simple model in which an object is taken to be a set of particles that interact pairwisely via a Lennard-Jones potential while the effect of the fragmentation-induced forces is represented by some…

We present a theory for how nucleon polarizability could be used to extract energy from nucleons by special electromagnetic conditions. A presentation of an experiment that validates the theory is presented. Also an new theory for a long…

We review the role played by long-distance symmetries within the context of the similarity renormalization group approach. This is based on phase-shift-preserving continuous unitary transformations that evolve Hamiltonians with a cutoff on…

Naively, the "best" method of renormalization is the one where a momentum cutoff is taken to infinity while maintaining stable results due to a cutoff-dependent adjustment of counterterms. We have applied this renormalization method in the…

We extend our subtractive-renormalization method in order to evaluate the 1S0 and 3S1-3D1 NN scattering phase shifts up to next-to-next-to-leading order (NNLO) in chiral effective theory. We show that, if energy-dependent contact terms are…

A potential between mesons is extracted from 4-point functions within lattice gauge theory taking 2+1 dimensional QED as an example. This theory possesses confinement and dynamical fermions. The resulting meson-meson potential has a…

Cutting off the tail of the Woods-Saxon and generalized Woods-Saxon potentials changes the distribution of the poles of the $S$-matrix considerably. Here we modify the tail of the cut-off Woods-Saxon (CWS) and cut-off generalized…

Physically motivated expressions for the transport cross sections describing classical scattering in the Lennard-Jones potential are proposed. These expressions, which agree with the numerical results better than to within $\pm 1%$, can be…

We use functional, Fr\'echet, derivatives to quantify how thermodynamic outputs of a molecular dynamics (MD) simulation depend on the potential used to compute atomic interactions. Our approach quantifies the sensitivity of the quantities…

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…

We have developed a subtractive renormalization method with which we can evaluate nucleon-nucleon (NN) scattering phase shifts produced by the NN potential obtained at leading, next-to-leading, and next-to-next-to-leading order (NNLO) in…

The properties of nuclear matter are studied in the cut-off field theory. It is found that, under the Hartree approximation, the small cut-off makes the equations of state hard, especially at higher densities. The theory is modified in the…

Molecular dynamics simulates the~movements of atoms. Due to its high cost, many methods have been developed to "push the~simulation forward". One of them, metadynamics, can hasten the~molecular dynamics with the~help of variables describing…

We investigate the low-lying eigenvalues of the improved Wilson-Dirac operator in the Schroedinger functional with two dynamical quark flavors. At a lattice spacing of approximately 0.1 fm we find more very small eigenvalues than in the…

The exchange of a pair of neutrinos between two objects, seperated by a distance $r$, leads to a long-range effective potential proportional to $1/r_{}^5$, assuming massless neutrinos and four-fermion contact interactions. In this paper, we…

Cutoff regularized subleading order ${}^1S_0$ NN potential of effective field theory (EFT) is iterated using Lippmann-Schwinger equation. It is shown that the scattering amplitudes calculated in cutoff and subtractively renormalized EFT are…

Finite cut-off effects strongly influence the thermodynamics of lattice regularized QCD at high temperature in the standard Wilson formulation. We analyze the reduction of finite cut-off effects in formulations of the thermodynamics of…