Design of Orbital Based Molecular Dynamics Method

TL;DR

This paper introduces a novel orbital-based molecular dynamics model that simplifies many-body interactions into environment-dependent pair interactions, enabling flexible bond formation and breaking with complex internal atomic behavior.

Contribution

It proposes a new effective interatomic interaction model using orbital arrangements and internal vectors, simplifying many-body potentials into pair interactions with environmental adaptability.

Findings

Model captures sigma and pi bonds through pair interactions.

Enables formation and breaking of bonds based on environment.

Applicable to elements like carbon, hydrogen, silicon, and sulfur.

Abstract

This paper presents a proposal of a rather new type of effective interatomic interaction for molecular dynamics and similar applications. The model consists of atoms with prescribed geometric arrangement of active orbitals, represented by arms of the length of half of the relevant bond lengths. The interactions have a repulsive part between the atomic centers and an attraction between the arm ends of different atoms. For each atom pair only the closest pair of arms interacts attempting to form the bond. This is a picture of sigma bonds, the pi bonds are modeled by alignment of additional internal vectors which might characterize a given atom. Also these are primarily pair interactions. Thus there are only pair interactions of several types present. The intrinsic arrangement of the model elements, arms and internal vectors can be switched depending on the environment. Thus the complexity of the many-body potentials is replaced by pair interactions between atoms with complex internal behaviour. The proposed model thus allows formation of new geometries, establishing new and breaking existing bonds with the use of only pair interactions and environment scanning. We discuss in some detail the carbon case and shortly also hydrogen, silicon and sulfur.