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

TL;DR

This paper evaluates a simplified single s-orbital basis for copper, enabling large-scale ab initio calculations of electronic structure with high efficiency and comparable accuracy to more complex basis sets.

Contribution

It demonstrates that a single s-orbital basis with electrostatic charge correction can accurately model Cu's electronic transport, significantly reducing computational cost.

Findings

Single s-orbital basis reproduces bulk and nanocrystalline Cu transmission.

Electrostatic charge correction of 0.3 electrons per atom is effective.

Enables large-scale ab initio simulations of Cu interconnects.

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 approximately 0.3 electrons per atom is used in this basis representation of copper, the electronic transmission in bulk and nanocrystalline Cu compares 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.