Efficient approximate screening techniques for integrals over London atomic orbitals

Simon Blaschke

doi:10.1063/5.0217246

Efficient approximate screening techniques for integrals over London atomic orbitals

2024-07-12

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DOI：10.1063/5.0217246

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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. (C) 2024 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license(https://creativecommons.org/licenses/by/4.0/).

Keywords:

DENSITY-FUNCTIONAL THEORY

STRONG MAGNETIC-FIELDS

BASIS-SETS

MOLECULES

DERIVATIVES

GRADIENT

SYSTEMS

SPIN

Efficient approximate screening techniques for integrals over London atomic orbitals

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