On the feasibility of ab initio electronic structure calculations for Cu using a single s orbital basis

Ganesh Hegde,R Chris Bowen

doi:10.1063/1.4935092

Abstract

The accuracy of a single s-orbital representation of Cu towards enabling multi-thousand atom ab initio calculations of electronic structure is evaluated in this work. If an electrostatic compensation charge of 0.3 electron per atom is used in this basis representation, the electronic transmission in bulk and nanocrystalline Cu can be made to compare accurately to that obtained with a Double Zeta Polarized basis set. The use of this representation is analogous to the use of single band effective mass representation for semiconductor electronic structure. With a basis of just one s-orbital per Cu atom, the representation is extremely computationally efficient and can be used to provide much needed ab initio insight into electronic transport in nanocrystalline Cu interconnects at realistic dimensions of several thousand atoms.

Highlights

On the feasibility of ab initio electronic structure calculations for Cu using a single s orbital basis
The accuracy of a single s-orbital representation of Cu towards enabling multithousand atom ab initio calculations of electronic structure is evaluated in this work
If an electrostatic compensation charge of 0.3 electron per atom is used in this basis representation, the electronic transmission in bulk and nanocrystalline Cu can be made to compare accurately to that obtained with a Double Zeta Polarized basis set

Summary

Introduction

On the feasibility of ab initio electronic structure calculations for Cu using a single s orbital basis. The accuracy of a single s-orbital representation of Cu towards enabling multithousand atom ab initio calculations of electronic structure is evaluated in this work.

Results

Conclusion