相关论文: The Lennard Jones Potential Revisited -- Analytica…

A smooth path of rearrangement from the body-centered cubic (bcc) to the face-centered cubic (fcc) lattice is obtained by introducing a single parameter to cuboidal lattice vectors. As a result, we obtain analytical expressions in terms of…

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…

We derive analytic expansions for the finite-volume energies of weakly-interacting two-particle systems, using the general relations between scattering amplitudes and energies derived by L\"uscher and others. The relations hold for ground…

A Hamiltonian lattice formulation of lattice gauge theories opens the possibility for quantum simulations of the non-perturbative dynamics of QCD. By parametrizing the gauge invariant Hilbert space in terms of plaquette degrees of freedom,…

The Lennard-Jones potential is perhaps one of the most widely-used models for the interaction of uncharged particles, such as noble gas solids. The phase diagram of the classical LJ solid is known to exhibit transitions between hcp and fcc…

In this paper, we focus on finite Bravais lattice energies per point in two dimensions. We compute the first and second derivatives of these energies. We prove that the Hessian at the square and the triangular lattice are diagonal and we…

The ground-state of two-dimensional (2D) systems of classical particles interacting pairwisely by the generalized Lennard-Jones potential is studied. Taking the surface area per particle $A$ as a free parameter and restricting oneself to…

The Riesz potential $f_s(r)=r^{-s}$ is known to be an important building block of many interactions, including Lennard-Jones type potentials $f_{n,m}^{\rm{LJ}}(r):=a r^{-n}-b r^{-m}$, $n>m$ that are widely used in Molecular Simulations. In…

The diffusionless Burgers-Bain phase transition from a hcp arrangement to a cuboidal lattice (fcc and bcc) is analysed in great detail for Lennard-Jones solids. From the lattice vectors of an underlying bi-lattice smoothly connecting these…

The crucial problem for better understanding the nature of glass transition and related relaxation phenomena is to find proper interrelations between molecular dynamics and thermodynamics of viscous systems. To gain this aim the recently…

We calculate thermodynamic properties of soft-core lattice bosons with on-site $n$-body interactions using up to twelfth and tenth order strong coupling expansion in one and two dimensional cubic lattices at zero temperature. Using linked…

The aim of this work is to provide further insight into the qualitative behavior of mechanical systems that are well described by Lennard-Jones type interactions on an atomistic scale. By means of $\Gamma$-convergence techniques, we study…

We derive an explicit analytic expression for the first quantum correction to the second virial coefficient of a $d$-dimensional fluid whose particles interact via the generalized Lennard-Jones $(2n,n)$ potential. By introducing an…

We investigate the local and global optimality of the triangular, square, simple cubic, face-centred-cubic (FCC), body-centred-cubic (BCC) lattices and the hexagonal-close-packing (HCP) structure for a potential energy per point generated…

We present results on the QCD equation of state, obtained with two different improved dynamical staggered fermion actions and almost physical quark masses. Lattice cut-off effects are discussed in detail as results for three different…

A novel method for the calculation of the energy dispersion relation (EDR) and density of states (DOS) in one (1D) and two (2D) dimensions is introduced and applied to linear lattices (1D) and square and hexagonal lattices (2D). The (van…

The Lennard-Jones (LJ) Potential Energy Problem is to construct the most stable form of $N$ atoms of a molecule with the minimal LJ potential energy. This problem has a simple mathematical form $f(x) = 4\sum_{i=1}^N \sum_{j=1,j<i}^N…

The Monte Carlo results in lattice QCD for the pressure and energy density at small temperature $T < 155$ MeV and zero baryonic chemical potential are analyzed within the hadron resonance gas model. Two extensions of the ideal hadron…

This work provides a rigorous analysis of Bain-type cuboidal lattice transformations, which connect the face-centered cubic (fcc), mean-centered cubic (mcc), body-centered cubic (bcc) and axially centered cubic (acc) lattices. Our study…

Drawing on experimental data for baryon resonances, Hamiltonian effective field theory (HEFT) is used to predict the positions of the finite-volume energy levels to be observed in lattice QCD simulations. We have studied the low-lying…