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

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2015-09-11

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Abstract

© 2015 IOP Publishing Ltd and Deutsche Physikalische Gesellschaft.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.

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10.1088/1367-2630/17/9/093020

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Ihrig, AC, J Wieferink, IY Zhang, M Ropo, X Ren, P Rinke, M Scheffler, V Blum, 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). 10.1088/1367-2630/17/9/093020 Retrieved from https://hdl.handle.net/10161/11210.

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Scholars@Duke

Blum

Volker Blum

Rooney Family Associate Professor of Mechanical Engineering and Materials Science

Volker Blum heads the "Ab initio materials simulations" group at Duke University. Dr. Blum's research focuses on first-principles computational materials science: using the fundamental laws of quantum mechanics to predict the properties of real materials from the atomic scale on upwards.

Specific focus areas are interface and nanoscale systems with electronic and energy applications, as well as work on molecular structure and spectroscopy. He is actively working on novel semiconductor materials, including hybrid organic-inorganic perovskites and complex chalcogenide materials. Both groups of materials hold promise as absorbers for photovoltaics (i.e., solar cells), as materials for spin-based electronics and optoelectronics, and other semiconductor applications.

Dr. Blum is the coordinator of a major computer package for computational materials and molecular science based on electronic structure theory, FHI-aims. Work in his group is interdisciplinary (touching areas of physics and chemistry in addition to materials science), with opportunities for international collaboration and exchange.


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