相关论文: A Brief Review on Results and Computational Algori…
The simplified Lennard-Jones (LJ) potential minimization problem is minimize f(x)=4\sum_{i=1}^N \sum_{j=1,j<i}^N (\tau_{ij}^{-6} -\tau_{ij}^{-3}) subject to x\in \mathbb{R}^n, where $\tau_{ij}=(x_{3i-2}-x_{3j-2})^2…
The simplified Lennard-Jones (LJ) potential minimization problem is $f(x)=4\sum_{i=1}^N \sum_{j=1,j<i}^N (\frac{1}{\tau_{ij}^6} -\frac{1}{\tau_{ij}^3}) {subject to} x\in \mathbb{R}^n,$ where $\tau_{ij}=(x_{3i-2}-x_{3j-2})^2…
It is well-known that any Lennard-Jones type potential energy must have a periodic ground state given by a triangular lattice in dimension 2. In this paper, we describe a computer-assisted method that rigorously shows such global minimality…
The Lennard-Jones 12-6 potential (LJ) is arguably the most widely used pair potential in Molecular Simulations. In fact, it is so popular that the question is rarely asked whether it is fit for purpose. In this paper, we argue that, whilst…
A variational method for computing conformational properties of molecules with Lennard-Jones potentials for the monomer-monomer interactions is presented. The approach is tailored to deal with angular degrees of freedom, {\it rotors}, and…
In molecular mechanics, current generation potential energy functions provide a reasonably good compromise between accuracy and effectiveness. This paper firstly reviewed several most commonly used classical potential energy functions and…
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…
Good a-priori bounds on the smallest pairwise distance $r_{\rm{{min}}}(\mbox{LJ}_N^{\rm{gmin}})$ for a three-dimensional (3D) Lennard-Jones $N$-body cluster of globally minimal energy can significantly reduce the computational search space…
In this paper we consider the problem of characterizing the minimum energy configurations of a finite system of particles interacting between them due to attracting or repulsive forces given by a certain inter molecular potential. We limit…
We show that the stability constant of the Lennard-Jones potential in $\mathbb R^3$, $\Phi(x)=\lVert x \rVert^{-12}-2 \lVert x \rVert^{-6}$, is smaller than $14.316$. This is remarkably smaller than the best previously known bound. Our…
Molecular dynamics simulations are used to generate an ensemble of saddles of the potential energy of a Lennard-Jones liquid. Classifying all extrema by their potential energy u and number of unstable directions k, a well defined relation…
We consider minimizers of the N-particle interaction potential energy and briefly review numerical methods used to calculate them. We consider simple pair potentials which are repulsive at short distances and attractive at long distances,…
The optimal conversion of a continuous inter-particle potential to a discrete equivalent is considered here. Existing and novel algorithms are evaluated to determine the best technique for creating accurate discrete forms using the minimum…
In this paper, two finite difference numerical schemes are proposed and analyzed for the droplet liquid film model, with a singular Leonard-Jones energy potential involved. Both first and second order accurate temporal algorithms are…
Different computational techniques in combination with molecular dynamics computer simulation are used to to determine the wall-liquid and the wall-crystal interfacial free energies of a modified Lennard-Jones (LJ) system in contact with a…
The aim of this paper is to present an analytical calculation of the chemical potential of a Lennard Jones fluid. The integration range is divided into two regions. In the small distance region,which is $r\leq\sigma$ in the usual…
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…
We study the two dimensional Lennard-Jones energy per particle of lattices and we prove that the minimizer among Bravais lattices with sufficiently large density is triangular and that is not the case for sufficiently small density. We give…
In this paper, our goal is to design ABO3 crystal structure with simple interatomic Lennard-Jones (LJ) potentials and without setting any initial Bravais lattice and it is carried out by molecular dynamics (MD) simulation. In the…
Quantum annealing is a new method for finding extrema of multidimensional functions. Based on an extension of classical, simulated annealing, this approach appears robust with respect to avoiding local minima. Further, unlike some of its…