Shift current with Gaussian basis sets $\&$ general prescription for maximally-symmetric summations in the irreducible Brillouin zone

TL;DR

This paper introduces a Gaussian basis set method for calculating the shift current in non-centrosymmetric materials, leveraging symmetry to improve computational efficiency and understanding of the conductivity tensor.

Contribution

It presents a novel approach for evaluating shift conductivity using localized Gaussian basis sets in both gauges, incorporating symmetry considerations for enhanced efficiency.

Findings

Method enables shift current calculations with Gaussian basis sets.

Symmetry exploitation reduces computational effort.

Provides detailed symmetry analysis of the conductivity tensor.

Abstract

The bulk photovoltaic effect is an experimentally verified phenomenon by which a direct charge current is induced within a non-centrosymmetric material by light illumination. Calculations of its intrinsic contribution, the shift current, are nowadays amenable from first-principles employing plane-waves bases. In this work we present a general method for evaluating the shift conductivity in the framework of localized Gaussian basis sets that can be employed in both the length and velocity gauges, carrying the idiosyncrasies of the quantum-chemistry approach. The (possibly magnetic) symmetry of the system is exploited in order to fold the reciprocal space summations to the representation domain, allowing to reduce computation time and unveiling the complete symmetry properties of the conductivity tensor under general light polarization.