Related papers: Design of Orbital Based Molecular Dynamics Method

We introduce a simple spherical model whose structural properties are similar to the ones generated by models with directional interactions, by employing a binary mixture of large and small hard spheres, with a square-well attraction acting…

We propose an easy to use model to solve for interacting atoms in an optical lattice. This model allows for the whole range of weakly to strongly interacting atoms, and it includes the coupling between relative and center-of-mass motion via…

The mechanisms of physical and chemical interactions of low temperature plasmas with surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD simulations follow the detailed motion of sets of interacting atoms…

We discuss various approaches to modeling the interatomic interactions for molecular dynamics with special focus on the geometrical structural properties. The type of interactions considered are so called reactive force fields, i.e.…

A new approach is developed to integrate numerically the equations of motion for systems of interacting rigid polyatomic molecules. With the aid of a leapfrog framework, we directly involve principal angular velocities into the integration,…

We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…

We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…

Atoms with a highly excited electron, called Rydberg atoms, can form unusual types of molecular bonds. The bond differs from the well known ionic and covalent bonds not only by its binding mechanism, but also by its bond length ranging up…

Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…

We develop a model of molecular binding based on the Bohr-Sommerfeld description of atoms together with a constraint taken from conventional quantum mechanics. The model can describe the binding energy curves of H2, H3 and other molecules…

A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…

Attention mechanisms are developing into a viable alternative to convolutional layers as elementary building block of NNs. Their main advantage is that they are not restricted to capture local dependencies in the input, but can draw…

A geometrical model which captures the main ingredients governing atom-diatom collinear chemical reactions is proposed. This model is neither near-integrable nor hyperbolic, yet it is amenable to analysis using a combination of the recently…

In recent years, ultracold atoms in optical lattices have proven their great value as quantum simulators for studying strongly correlated phases and complex phenomena in solid-state systems. Here we reveal their potential as quantum…

A one-dimensional harmonic oscillator in a box is used to introduce the oblique-basis concept. The method is extended to the nuclear shell model by combining traditional spherical states, which yield a diagonal representation of the usual…

Physics students now have access to interactive molecular dynamics simulations that can model and animate the motions of hundreds of particles, such as noble gas atoms, that attract each other weakly at short distances but repel strongly…

With this contribution, we give a complete and comprehensive framework for modeling the dynamics of complex mechanical structures as port-Hamiltonian systems. This is motivated by research on the potential of lightweight construction using…

We consider a hybrid atom-ion system consisting of a pair of bosons interacting with a single ion in a quasi-one-dimensional trapping geometry. Building upon a model potential for the atom-ion interaction developed in earlier theoretical…

We propose random tight-binding models that host macroscopically degenerate zero energy modes and belong to the unitary class. Specifically, we employ the molecular-orbital representation, where a Hamiltonian is constructed by a set of…

This paper introduces a new representation method that is mainly based on chemical bonds among atoms in materials. Each chemical bond and its surrounded atoms are considered as a unified unit or a local structure that is expected to reflect…