Calculating Quantum Transports Using Periodic Boundary Conditions

TL;DR

This paper introduces a faster, more stable method for calculating quantum transport using periodic boundary conditions, enabling scattering states to be solved at any energy with computational efficiency comparable to ground state calculations.

Contribution

It presents an improved method for quantum transport calculations that allows solving scattering states at any energy efficiently and with enhanced numerical stability.

Findings

Method is faster than previous approaches

Enables solving scattering states at arbitrary energies

Computational time similar to ground state calculations

Abstract

An efficient new method is presented to calculate the quantum transports using periodic boundary conditions. This new method is based on a method we developed previously, but with an essential change in solving the Schrodinger's equation. As a result of this change, the scattering states can be solved at any given energy. Compared to the previous method, the current method is faster and numerically more stable. The total computational time of the current method is similar to a conventional ground state calculation. Details of the procedure is presented in the current paper.