Quantum Transport Calculations Using Periodic Boundary Conditions

TL;DR

This paper introduces a computationally efficient method for quantum transport calculations that leverages periodic boundary conditions and standard ab initio programs, enabling large system analysis with minimal additional effort.

Contribution

The paper presents a novel approach that simplifies quantum transport calculations by integrating periodic boundary conditions into existing ground state ab initio frameworks.

Findings

Method is computationally efficient, requiring only a few times more effort than standard ground state calculations.

Enables accurate quantum transport simulations for large systems.

Compatible with conventional ab initio programs without major modifications.

Abstract

An efficient new method is presented to calculate the quantum transports using periodic boundary conditions. This method allows the use of conventional ground state ab initio programs without big changes. The computational effort is only a few times of a normal ground state calculation, thus it makes accurate quantum transport calculations for large systems possible.