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  All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals

Liu, C., Kloppenburg, J., Yao, Y., Ren, X., Appel, H., Kanai, Y., et al. (2020). All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals. The Journal of Chemical Physics, 152(4): 044105. doi:10.1063/1.5123290.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0005-8CE4-C Version Permalink: http://hdl.handle.net/21.11116/0000-0005-8E69-6
Genre: Journal Article

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This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in J. Chem. Phys. 152 (4) and may be found at https://aip.scitation.org/doi/10.1063/1.5123290
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Downloaded from arxiv.org: 2020-01-27 | This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in J. Chem. Phys. 152 (4) and may be found at https://aip.scitation.org/doi/10.1063/1.5123290
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https://dx.doi.org/10.1063/1.5123290 (Publisher version)
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https://arxiv.org/abs/1908.01431 (Postprint)
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 Creators:
Liu, C.1, Author
Kloppenburg, J.2, Author
Yao, Y.3, 4, Author
Ren, X.5, Author
Appel, H.6, 7, Author              
Kanai, Y.3, Author
Blum, V.1, 4, Author
Affiliations:
1Department of Chemistry, Duke University, ou_persistent22              
2Institute of Condensed Matter and Nanoscience, Université Catholique de Louvain, ou_persistent22              
3Department of Chemistry, University of North Carolina, ou_persistent22              
4Department of Mechanical Engineering and Materials Science, Duke University, ou_persistent22              
5CAS Key Laboratory of Quantum Information, University of Science and Technology of China, ou_persistent22              
6Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
7Center for Free Electron Laser Science, ou_persistent22              

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 Abstract: The Bethe-Salpeter equation (BSE) based on GW quasiparticle levels is a successful approach for calculating the optical gaps and spectra of solids and also for predicting the neutral excitations of small molecules. We here present an all-electron implementation of the GW+BSE formalism for molecules, using numeric atom-centered orbital (NAO) basis sets. We present benchmarks for low-lying excitation energies for a set of small organic molecules, denoted in the literature as “Thiel’s set.” Literature reference data based on Gaussian-type orbitals are reproduced to about one millielectron-volt precision for the molecular benchmark set, when using the same GW quasiparticle energies and basis sets as the input to the BSE calculations. For valence correlation consistent NAO basis sets, as well as for standard NAO basis sets for ground state density-functional theory with extended augmentation functions, we demonstrate excellent convergence of the predicted low-lying excitations to the complete basis set limit. A simple and affordable augmented NAO basis set denoted “tier2+aug2” is recommended as a particularly efficient formulation for production calculations. We finally demonstrate that the same convergence properties also apply to linear-response time-dependent density functional theory within the NAO formalism.

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Language(s): eng - English
 Dates: 2019-08-042019-11-122020-01-242020-01-31
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1063/1.5123290
arXiv: 1908.01431
 Degree: -

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Project name : This work was financially supported by the NSF under Award Nos. DMR-1729297 and DMR-1728921, as well as through the Research Triangle MRSEC (Grant No. DMR-11-21107). An award of computer time was provided by the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program. This research used resources of the Argonne Leadership Computing Facility (ALCF), which is a DOE Office of Science User Facility supported under Contract No. DE-AC02-06CH11357. The authors would like to thank the University of North Carolina at Chapel Hill and the Research Computing group for providing computational resources and support that have contributed to these research results. X.R. acknowledges the financial support from the Chinese National Science Foundation (Grant Nos. 11574283 and 11874335)and the Max Planck Partner Group project. The authors are grateful to the reviewers of this work for their careful reading and numerous helpful suggestions that the authors were fortunate to be able to include in this work.
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Source 1

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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 152 (4) Sequence Number: 044105 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226