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Efficient approximate screening techniques for integrals over London atomic orbitals.

Authors :
Blaschke, Simon
Stopkowicz, Stella
Pausch, Ansgar
Source :
Journal of Chemical Physics. 7/14/2024, Vol. 161 Issue 2, p1-11. 11p.
Publication Year :
2024

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. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
161
Issue :
2
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
178423138
Full Text :
https://doi.org/10.1063/5.0217246