Related papers: Locality of Interatomic Interactions in Self-Consi…
We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…
We investigate the formation of polycrystalline structures in a class of particle systems. The atomistic energy is modeled as a sum of particle energies that favor atoms being locally isometric to a reference lattice. The discrete frame…
Using concepts from perturbation and local molecular field theories of liquids we divide the potential of the SPC/E water model into short and long ranged parts. The short ranged parts define a minimal reference network model that captures…
We are surrounded by spatio-temporal patterns resulting from the interaction of the numerous basic units constituting natural or human-made systems. In presence of diffusive-like coupling, Turing theory has been largely applied to explain…
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…
Consistently atomistic understanding of the mechanism behind the intriguing behavior of low-dimensional systems including monatomic chains, hollow tubes, surface skins, nanocavities, nanowires, and nanograins has long been a high challenge.…
Topological defects in low-dimensional non-linear systems feature a sliding-to-pinning transition of relevance for a variety of research fields, ranging from biophysics to nano- and solid-state physics. We find that the dynamics after a…
We present the results of a self-consistent, unified molecular dynamics study of simple model heteropolymers in the continuum with emphasis on folding, sequence design and the determination of the interaction parameters of the effective…
By adjusting the tunnelling couplings over longer than nearest neighbor distances it is possible in discrete lattice models to reproduce the properties of the lowest energy band of a real, continuous periodic potential. We propose to…
Extensive systematization of theoretical and experimental nuclear densities and of optical potential strengths exctracted from heavy-ion elastic scattering data analyses at low and intermediate energies are presented.The energy-dependence…
Thermodynamic and electronic properties are obtained for a lattice-gas model fluid with self-consistent, partial, occupation of its sites; the self consistency consists in obtaining ionic configurations from grand-canonical Monte Carlo…
We develop an analytic and environment-dependent interatomic potential for the overlap repulsion in solid argon, based on an approximate treatment of the non-orthogonal Tight-Binding theory for the closed-shell systems. The present model…
Naturally occuring or man-made systems displaying periodic spatial modulations of their properties on a nanoscale constitute superlattices. Such modulated structures are important both as prototypes of simple nanotechnological devices and…
We use inverse methods of statistical mechanics to explore trade-offs associated with designing interactions to stabilize self-assembled structures against changes in density or temperature. Specifically, we find isotropic,convex-repulsive…
A theory of structure is formulated for systems of many structureless classical particles with stable local interactions in Euclidean space. Such systems are shown to have their structure in thermodynamic equilibrium determined exactly by a…
In this paper we present local Sternberg conjugation theorems near attracting fixed points for lattice systems. The interactions are spatially decaying and are not restricted to finite distance. The conjugations obtained retain the same…
Molecular dynamics simulations and integral equation calculations of a simple equimolar mixture of diatomic molecules and monomers interacting via attractive and repulsive short-range potentials show the existence of pattern formation…
We study a material modeled as a network of nodes connected by edges. Using a discrete approach, we build a nonlinear algebraic system that connects applied forces to internal forces and node positions. The model can describe elasticity,…
It is shown that, an entire class of off-diagonally disordered linear lattices composed of two basic building blocks and described within a tight binding model can be tailored to generate absolutely continuous energy bands. It can be…
The primary structure of proteins, that is their sequence, represents one of the most abundant set of experimental data concerning biomolecules. The study of correlations in families of co--evolving proteins by means of an inverse…