An efficient method for calculating spatially extended electronic states of large systems with a divide-and-conquer approach

TL;DR

This paper introduces a fast post-processing method for calculating extended electronic states in large nanosystems by leveraging a divide-and-conquer approach to density functional theory, significantly reducing computational costs.

Contribution

The method enables efficient calculation of spatially extended electronic states in large systems by deriving the total Hamiltonian from subsystem orbitals without redundant computations.

Findings

Reduces Hamiltonian size for large systems

Enables fast calculation of extended electronic states

Applicable to various large nanosystems

Abstract

We present an efficient post-processing method for calculating the electronic structure of nanosystems based on the divide-and-conquer approach to density functional theory (DC-DFT), in which a system is divided into subsystems whose electronic structure is solved separately. In this post process, the Kohn-Sham Hamiltonian of the total system is easily derived from the orbitals and orbital energies of subsystems obtained by DC-DFT without time-consuming and redundant computation. The resultant orbitals spatially extended over the total system are described as linear combinations of the orbitals of the subsystems. The size of the Hamiltonian matrix can be much reduced from that for conventional calculation, so that our method is fast and applicable to general huge systems for investigating the nature of electronic states.