相关论文: The Lennard-Jones potential: when (not) to use it

It is established that liquid metals exhibit surface layering at the liquid-vapor interface, while dielectric simple systems, like those interacting through Lennard-Jones potentials, show a monotonic decay from the liquid density to that of…

This note advertises a simple necessary condition for optimality that any list $N\mapsto v^x(N)$ of computer-generated putative lowest average pair energies $v^x(N)$ of clusters that consist of $N$ monomers has to satisfy, whenever the…

Machine-learned interatomic potentials (MLIPs) are increasingly used to replace computationally demanding electronic-structure calculations to model matter at the atomic scale. The most commonly used model architectures are constrained to…

We develop, discuss, and compare several inference techniques to constrain theory parameters in collider experiments. By harnessing the latent-space structure of particle physics processes, we extract extra information from the simulator.…

We extend our recently developed interatomic potentials for UO_{2} to the mixed oxide fuel system (U,Pu,Np)O_{2}. We do so by fitting against an extensive database of ab initio results as well as to experimental measurements. The…

Integrating the physically realistic Lennard--Jones (LJ) potential into Direct Simulation Monte Carlo (DSMC) remains challenging because the long-range potential complicates collision-rate definition and makes repeated scattering-angle…

We calculate for the first time the complex potential between a heavy quark and antiquark at finite temperature across the deconfinement transition in lattice QCD. The real and imaginary part of the potential at each separation distance $r$…

A modification of the Gay-Berne potential is proposed which is about 10% to 20% more speed efficient (that is, the original potential runs 15% to 25% slower, depending on architecture) and statistically more accurate in reproducing the…

A simple Lennard-Jones fluid confined in a slit nanopore with hard walls is studied on the basis of a multilayer structured model. Each layer is homogeneous and parallel to the walls of the pore. The Helmholtz energy of this system is…

We investigate the thermohydrodynamic lubrication of the Lennard-Jones (LJ) fluid in the parallel-plate channel composed of the LJ particles by using molecular dynamics (MD) simulation. We discover a counterintuitive solidification of the…

The paper presents the theory of planar ballistic SNS junctions with equal Fermi velocities and effective masses in all layers. The theory takes into account phase gradients in superconducting layers commonly ignored in the past. At $T=0$…

We point out that a newly introduced recursive algorithm for lattice polymers has a much wider range of applicability. In particular, we apply it to the simulation of off-lattice polymers with Lennard-Jones potentials between non-bonded…

Machine learning, as a tool to learn and model complicated (non)linear relationships between input and output data sets, has shown preliminary success in some HPC problems. Using machine learning, scientists are able to augment existing…

Machine learning potentials (MLPs) are becoming powerful tools for performing accurate atomistic simulations and crystal structure optimizations. An approach to developing MLPs employs a systematic set of polynomial invariants including…

Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…

The supercooled dynamics of a Lennard-Jones model liquid is numerically investigated studying relevant points of the potential energy surface, i.e. the minima of the square gradient of total potential energy $V$. The main findings are:…

We test the reliability of the the Polyakov-loop extended Nambu-Jona-Lasinio (PNJL) model, comparing the model result with the lattice data at nonzero imaginary chemical potential. The PNJL model with the vector-type four-quark and…

This study demonstrates that the transport properties of alkali metals are determined principally by the repulsive wall of the pair interaction potential function. The (hard-wall) Lennard-Jones(15-6) effective pair potential function is…

Machine learning potentials have emerged as a means to enhance the accuracy of biomolecular simulations. However, their application is constrained by the significant computational cost arising from the vast number of parameters compared to…

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…