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  Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set

Pemmaraju, C. D., Vila, F. D., Kas, J. J., Sato, S., Rehr, J. J., Yabana, K., et al. (2018). Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set. Computer Physics Communications, 226, 30-38. doi:10.1016/j.cpc.2018.01.013.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0001-AC3C-B Version Permalink: https://hdl.handle.net/21.11116/0000-0002-5021-E
Genre: Journal Article

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 Creators:
Pemmaraju, C. D.1, Author
Vila, F. D.2, Author
Kas, J. J.2, Author
Sato, S.3, Author           
Rehr, J. J.2, Author
Yabana, K.4, Author
Prendergast, D.5, Author
Affiliations:
1Theory Institute for Materials and Energy Spectroscopies, SLAC National Accelerator Laboratory, ou_persistent22              
2Department of Physics, University of Washington, Seattle, ou_persistent22              
3Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
4Center for Computational Sciences, University of Tsukuba, ou_persistent22              
5The Molecular Foundry, Lawrence Berkeley National Laboratory, ou_persistent22              

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Free keywords: Real-time TDDFT, Electron dynamics, X-ray spectroscopy, Core-level spectroscopy
 Abstract: The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-gauge RT-TDDFT equations for electron dynamics within a linear combination of atomic orbitals (LCAO) basis set framework. Numerical results obtained from our LCAO implementation, for the electronic response of periodic systems to both weak and intense laser fields, are compared to those obtained from established real-space grid and Full-Potential Linearized Augmented Planewave approaches. Potential applications of the LCAO based scheme in the context of extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.

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Language(s): eng - English
 Dates: 2018-01-272017-10-272018-01-302018-02-072018-05
 Publication Status: Issued
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.cpc.2018.01.013
arXiv: 1710.08573
 Degree: -

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Project name : The work of CDP, JJR, FDV and JJK is carried out within the Theory Institute for Materials and Energy Spectroscopies (TIMES) at SLAC, supported by the U.S. DOE, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under contract no. DE-AC02-76SF00515. Early development work was performed by C.D.P and D.P as part of a User Project at The Molecular Foundry (TMF), LBNL, supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. DOE, under contract no. DE-AC02- 05CH11231, and by JJR, FDV and JJK at U. Washington under DOE BES Grant DE-FG02-ER45623. Numerical simulations were exe- cuted on the Etna, Vulcan, Mako, and Lawrencium compute clus- ters, administered by the High-Performance Computing Services Group at LBNL. K.Y. is supported by JSPS KAKENHI 15H03674 and by JST CREST Grant Number JPMJCR16N5, Japan.
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Title: Computer Physics Communications
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier B.V.
Pages: - Volume / Issue: 226 Sequence Number: - Start / End Page: 30 - 38 Identifier: ISSN: 0010-4655
CoNE: https://pure.mpg.de/cone/journals/resource/954925392326