Constant pressure molecular dynamics simulations for ellipsoidal, cylindrical and cuboidal nano-objects based on inertia tensor information
Abstract
We present an extension to a constant-pressure molecular dynamics method for ellipsoidal finite systems that allows one to deal with nano-objects of cylindrical and cuboidal shapes. The method is based on the inclusion of a pressure × volume term in the system Lagrangian, where the volume is defined as a function of the eigenvalues of the inertia tensor. We illustrate how such a method works for selected systems, including
- This article is part of the themed collection: Solid State Structure Prediction