The Transferability of Interatomic Potentials and the Knowledgebase of Interatomic Models (


A Novel Spectral Scheme for Ab Initio Simulations of Objective Structures

Objective structures are atomic/molecular configurations which generalize the notion of crystals and are such that all the constituent atoms/molecules of the structure "see" the same environment up to orthogonal transformations and translations. These structures are ubiquitously present in all of materials science, biology, and nanotechnology, and due to their association with large degrees of symmetry, they are likely to be a fertile source of materials with remarkable material properties. Drawing analogies from the classical plane-wave density functional theory method of solid state physics, these researchers have created a spectral scheme for studying objective structures using Kohn-Sham Density Functional Theory. This opens up the possibility of carrying out efficient and accurate ab initio simulations of a large class of nanomaterials and structures.

This approach has been implemented in a parallel code which is currently being used to simulate prototypical problems and explore the scalability and performance of the code. Future plans are to use this code to explore new and interesting science problems in the search for collective properties in atomistic clusters. The researchers also plan to extend the methodology and code to look at nanotube and rod-like structures and again look for collective behavior that arrises due to the existence of symmetry in these systems.

A bibliography for papers acknowledging MSI resources is attached.

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