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Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory

MPG-Autoren
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Ihrig,  Arvid
Theory, Fritz Haber Institute, Max Planck Society;

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Wieferink,  Jürgen
Theory, Fritz Haber Institute, Max Planck Society;

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Zhang,  Igor Ying
Theory, Fritz Haber Institute, Max Planck Society;

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Ropo,  Matti
Theory, Fritz Haber Institute, Max Planck Society;
Tampere University of Technology, Department of Physics;
COMP/Department of Applied Physics, Aalto University School of Science;

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Ren,  Xinguo
Theory, Fritz Haber Institute, Max Planck Society;
Key Laboratory of Quantum Information, University of Science and Technology of China;

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Rinke,  Patrick
Theory, Fritz Haber Institute, Max Planck Society;
COMP/Department of Applied Physics, Aalto University School of Science;

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Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

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Blum,  Volker
Theory, Fritz Haber Institute, Max Planck Society;
Duke University, MEMS Department, Durham, NC 27708, USA;

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Zitation

Ihrig, A., Wieferink, J., Zhang, I. Y., Ropo, M., Ren, X., Rinke, P., et al. (2015). Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory. New Journal of Physics, 17(9): 093020. doi:10.1088/1367-2630/17/9/093020.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0029-0AED-C
Zusammenfassung
A key component in calculations of exchange and correlation energies is the Coulomb operator, which requires the evaluation of two-electron integrals. For localized basis sets, these four-center integrals are most efficiently evaluated with the resolution of identity (RI) technique, which expands basis-function products in an auxiliary basis. In this work we show the practical applicability of a localized RI-variant ('RI-LVL'), which expands products of basis functions only in the subset of those auxiliary basis functions which are located at the same atoms as the basis functions. We demonstrate the accuracy of RI-LVL for Hartree–Fock calculations, for the PBE0 hybrid density functional, as well as for RPA and MP2 perturbation theory. Molecular test sets used include the S22 set of weakly interacting molecules, the G3 test set, as well as the G2–1 and BH76 test sets, and heavy elements including titanium dioxide, copper and gold clusters. Our RI-LVL implementation paves the way for linear-scaling RI-based hybrid functional calculations for large systems and for all-electron many-body perturbation theory with significantly reduced computational and memory cost.