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

We present a new theoretical framework for modelling the fusion process of Lennard-Jones (LJ) clusters. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we…

In recent years, a second fluid-fluid phase transition has been reported in several materials at pressures far above the usual liquid-gas phase transition. In this paper, we introduce a new model of this behavior based on the Lennard-Jones…

Standard lattice fermion algorithms run into the well-known sign problem at real chemical potential. In this paper we investigate the possibility of using imaginary chemical potential, and argue that it has advantages over other methods,…

In this paper we make a novel use of the Johnson-Lindenstrauss Lemma. The Lemma has an existential form saying that there exists a JL transformation $f$ of the data points into lower dimensional space such that all of them fall into…

We introduce and study a novel design for a ratchet potential for soliton excitations. The potential is implemented by means of an array of point-like (delta) inhomogeneities in an otherwise homogeneous potential. We develop a collective…

Dream of developing molecule-based logic and memory device is more than 70-year-old. Presently, molecule-based devices are also considered for quantum computation hardware. The recent studies have shown the molecule connected to metal leads…

Quark number susceptibilities at finite quark chemical potential are investigated in the framework of the Polyakov-loop-extended Nambu Jona-Lasinio (PNJL) model. A detailed comparison is performed between the available lattice data,…

New refractory alloys are being continuously designed and characterised for applications requiring good high-temperature mechanical properties and stability. Computational design from atomistic simulations is limited by interatomic…

A number of problems arise when long-range forces, such as those governed by Bessel functions, are used in particle-particle simulations. If a simple cut-off for the interaction is used, the system may find an equilibrium configuration at…

Recent advances in machine-learning interatomic potentials have enabled the efficient modeling of complex atomistic systems with an accuracy that is comparable to that of conventional quantum mechanics based methods. At the same time, the…

We construct a fast, transferable, general purpose, machine-learning interatomic potential suitable for large-scale simulations of $N_2$. The potential is trained only on high quality quantum chemical molecule-molecule interactions, no…

It is shown that the two-sided jet proper motions observed from the galactic microquasars GRS 1915+105 and GRO J1655-40 in practice only allow us to place lower limits on the Lorentz factors of the outflows. As a consequence, it is not…

We develop a Genetic Programming-based methodology that enables discovery of novel functional forms for classical inter-atomic force-fields, used in molecular dynamics simulations. Unlike previous efforts in the field, that fit only the…

Lund diagrams, a theoretical representation of the phase space within jets, have long been used in discussing parton showers and resummations. We point out that they can be created for individual jets through repeated Cambridge/Aachen…

We study the melting transition in crystals of rare gas Ar, Xe, and Kr by the use of extensive Monte Carlo simulations with the Lennard-Jones potential. The parameters of this potential have been deduced by Bernardes in 1958 from…

We show expansion \textit{\`a la Talay-Tubaro} of a stopped numerical scheme for the Langevin process in the case of a singular potential. In order to achieve this, we provide estimates on the associated semi-group of the process. The class…

We consider the Lawrence-Doniach model for layered superconductors, in which stacks of parallel superconducting planes are coupled via the Josephson effect. We assume that the superconductor is placed in an external magnetic field oriented…

Latent reasoning models (LRMs) have attracted significant research interest due to their low inference cost (relative to explicit reasoning models) and theoretical ability to explore multiple reasoning paths in parallel. However, these…

A chemical potential difference between the legs of a two-leg ladder is found to be harmful for Cooper pairing. The instability of superconductivity in such systems is analyzed by compairing results of various analytical and numerical…

Understanding the structure and properties of refractory oxides are critical for high temperature applications. In this work, a combined experimental and simulation approach uses an automated closed loop via an active-learner, which is…