Related papers: Design of Orbital Based Molecular Dynamics Method
Basic problems of the semiclassical microscopic modelling of strongly interactingsystems are discussed within the framework of Quantum Molecular Dynamics (QMD). This model allows to study the influence of several types of nucleonic…
A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sampling from thermodynamic ensembles and hoping for an…
In the present work, irregular complex joints of the human arm are modelled in the computer-aided design environment. Accurately the geometric models of the joints and surrounding bony regions are developed from computed tomography data set…
Intraatomic orbital hybridization and interatomic bond formation are the two fundamental processes when real atoms are condensed to form matter. Artificial atoms mimic real atoms by demonstrating discrete energy levels attributable to…
Standard analytical construction of the many-body wave function of interacting particles in one dimension, beyond mean-field theory, is based on the Jastrow approach. The many-body interacting ground state is build up from the ground state…
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
We present fully atomistic Molecular Dynamics simulation results on a main-chain polymer, 1,4-Polybutadiene, in the merging region of the $\alpha$- and $beta$-relaxations. A real space analysis reveals the occurrence of localized motions…
The particle contact model is important for powder simulations. Although several contact models have been proposed, their validity has not yet been well established. Therefore, we perform molecular dynamics (MD) simulations to clarify the…
The formation of molecules and supramolecular structures results from bonding by conservative forces acting among electrons and nuclei and giving rise to equilibrium configurations defined by minima of the interaction potential. Here we…
Efforts toward a comprehensive description of behavior have indeed facilitated the development of representation-based approaches that utilize deep learning to capture behavioral information. As behavior complexity increases, the expressive…
This paper evaluates state-of-the-art contact models at predicting the motions and forces involved in simple in-hand robotic manipulations. In particular it focuses on three primitive actions --linear sliding, pivoting, and rolling-- that…
We present a simple, experimentally realizable method to make coherent three-body interactions dominate the physics of an ultracold lattice gas. Our scheme employs either lattice modulation or laser-induced tunneling to reduce or turn off…
Molecular dynamics simulations are used to study different definitions of contact at the atomic scale. The roles of temperature, adhesive interactions and atomic structure are studied for simple geometries. An elastic, crystalline substrate…
We consider a system composed of a trapped atom and a trapped ion. The ion charge induces in the atom an electric dipole moment, which attracts it with an r^{-4} dependence at large distances. In the regime considered here, the…
Active particle systems of interacting self-propelled particles offer a versatile framework for modeling complex systems. When employed to describe aspects of animal behavior, the complexity of animal movement and decision-making often…
We propose an integrable model of one-dimensional (1D) interacting electrons coupled with the local orbitals arrayed periodically in the chain. Since the local orbitals are introduced in a way that double occupation is forbidden, the model…
Nano- to micro-sized particles with differently charged surface areas exhibit complex interaction patterns, characterized by both opposite-charge attraction and like-charge repulsion. While several successful models have been proposed in…
A theoretical approach is described for an exact numerical treatment of a pair of ultracold atoms interacting via a central potential that are trapped in a finite three-dimensional optical lattice. The coupling of center-of-mass and…
Instead of the Yukawa mechanism for intermediate- and short-range interaction some new approach based on formation of the symmetric six-quark bag in the state $|(0s)^6[6]_X,L=0>$ dressed due to strong coupling to $\pi$, $\sigma$ and $\rho$…
The self-propelled motion of microscopic bodies immersed in a fluid medium is studied using molecular dynamics simulation. The advantage of the atomistic approach is that the detailed level of description allows complete freedom in…