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

We calculate the exchange coupling J between electrons in a double-well potential in a two-dimensional semiconductor environment within the Heitler-London (HL) approach. Two functional forms are considered for the double-well potential. We…

We report on a computer simulation study of a Lennard-Jones liquid confined in a narrow slit pore with tunable attractive walls. In order to investigate how freezing in this system occurs, we perform an analysis using different order…

A qualitative discussion on the range of the potentials as they result from the phenomenological meson-exchange picture and from lattice simulations by the HAL QCD Collaboration is presented. For the former pion- and/or $\eta$-meson…

We compare higher moments of baryon numbers measured at the RHIC heavy ion collision experiments with those by the lattice QCD calculations. We employ the canonical approach, in which we can access the real chemical potential regions…

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…

Tens of Zr inter-atomic potentials (force fields) have been developed to enable atomic-scale simulations of Zr alloys. These can provide critical insight in the in-reactor behaviour of nuclear fuel cladding and structural components…

We simulate lattice QCD at non--zero baryon density and zero temperature in the quenched approximation, both in the scaling region and in the infinite coupling limit. We investigate the nature of the forbidden region -- the range of…

Quasi-saddles or inherent saddles of the potential energy surface, $U$, of a liquid are defined as configurations which correspond to absolute minima of the pseudo-potential surface, $W =\wf$, as identified by a multi-dimensional…

This paper studies liquid-model systems with almost identical constant-potential-energy hypersurfaces. We simulated continuous interpolations between such systems, specifically between the Lennard-Jones (LJ), Weeks-Chandler-Andersen (WCA),…

Digital computing currently uses irreversible logic gates whose energy dissipation is fundamentally limited. Reversible logic gates can provide an energy-efficient alternative since they can operate with reversible processes that have no…

Recently, a novel type of a multiscale simulation, called Relative Resolution (RelRes), was introduced. In a single system, molecules switch their resolution in terms of their relative separation, with near neighbors interacting via…

We have performed a case study investigating a recently proposed scheme to obtain an effective pair potential for active Brownian particles [Farage et al., Phys. Rev. E 91, 042310 (2015)]. Applying this scheme to the Lennard-Jones…

Exact mechanisms of thermal conductivity in liquids are not well understood, despite rich research history. A vibrational model of energy transfer in dense simple liquids with soft pairwise interactions seems adequate to partially fill this…

Machine learning (ML) based interatomic potentials are emerging tools for materials simulations but require a trade-off between accuracy and speed. Here we show how one can use one ML potential model to train another: we use an existing,…

In this paper, we establish a set of criteria which are applied to discuss various formulations under which Lagrangian stochastic models can be found. These models are used for the simulation of fluid particles in single-phase turbulence as…

We simulate lattice QCD at finite quark-number chemical potential to study nuclear matter, using the complex Langevin equation (CLE). The CLE is used because the fermion determinant is complex so that standard methods relying on importance…

This series of papers is devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids with more than 90% correlation between their virial W and potential energy U fluctuations in the NVT ensemble.…

Machine-learned interatomic potentials (MLIPs) are revolutionizing computational materials science and chemistry by offering an efficient alternative to {\em ab initio} molecular dynamics (MD) simulations. However, fitting high-quality…

In the past two decades, machine learning potentials (MLP) have reached a level of maturity that now enables applications to large-scale atomistic simulations of a wide range of systems in chemistry, physics and materials science. Different…

Linearly-sloped or `ramp' potentials belong to a class of core-softened models which possess a liquid-liquid critical point (LLCP) in addition to the usual liquid-gas critical point. Furthermore they exhibit thermodynamic anomalies in the…