Linear Scaling Electronic Structure Calculations for Nanosystems with Tens of Thousands of Atoms

摘要

Understanding the electronic structures in nanosystems is one of the main tasks in nanoscience. In the past decade, we have developed a systematic approach to calculate the electronic structures of nanosystems containing tens of thousands of atoms. These include the nonself-consistent charge patching method, as well as the self-consistent linear scaling three dimensional fragment method. All these methods have ab initio accuracy in their eigen state energies and total energies. In this short review, we will discuss these methods and also present two examples using these methods to study the electronic properties of the nanosystems.