Block bond-order potential as a convergent moments-based method

TL;DR

This paper introduces a new block bond-order potential based on the Lanczos algorithm, enabling rapid, convergent calculations of energies and forces across various materials and large systems, including molecular dynamics simulations.

Contribution

It presents a novel moments-based bond-order potential using block Lanczos algorithm that achieves rapid convergence and simplifies calculations for large-scale systems.

Findings

First convergent results for vacancies in semiconductors.

Application to large-scale deformation simulation of carbon nanotubes.

Efficient O(N) computational method for diverse materials.

Abstract

The theory of a novel bond-order potential, which is based on the block Lanczos algorithm, is presented within an orthogonal tight-binding representation. The block scheme handles automatically the very different character of sigma and pi bonds by introducing block elements, which produces rapid convergence of the energies and forces within insulators, semiconductors, metals, and molecules. The method gives the first convergent results for vacancies in semiconductors using a moments-based method with a low number of moments. Our use of the Lanczos basis simplifies the calculations of the band energy and forces, which allows the application of the method to the molecular dynamics simulations of large systems. As an illustration of this convergent O(N) method we apply the block bond-order potential to the large scale simulation of the deformation of a carbon nanotube.