Efficient approximate screening techniques for integrals over London atomic orbitals

Abstract

Efficient integral screening techniques are essential for the investigation of extended molecular structures. This work presents a critical assessment of well-established approximate screening techniques and extends them for integrals over London atomic orbitals, which are required in the presence of strong, external magnetic fields. Through the examination of helium clusters in such extreme environments, we demonstrate that seemingly straightforward extensions of field-free screening techniques as proposed in the recent literature can lead to significant errors. To rectify this, we propose two alternative screening techniques that lead to the desired speedups while still maintaining strict error control.