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Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems

Hanson-Heine, Magnus W.D.; George, Michael W.; Besley, Nicholas A.

Authors

Magnus W.D. Hanson-Heine

Nicholas A. Besley



Abstract

The restricted excitation subspace approximation is explored as a basis to reduce the memory storage required in linear response time-dependent density functional theory (TDDFT) calculations within the Tamm-Dancoff approximation. It is shown that excluding the core orbitals and up to 70% of the virtual orbitals in the construction of the excitation subspace does not result in significant changes in computed UV/vis spectra for large molecules. The reduced size of the excitation subspace greatly reduces the size of the subspace vectors that need to be stored when using the Davidson procedure to determine the eigenvalues of the TDDFT equations. Furthermore, additional screening of the two-electron integrals in combination with a reduction in the size of the numerical integration grid used in the TDDFT calculation leads to significant computational savings. The use of these approximations represents a simple approach to extend TDDFT to the study of large systems and make the calculations increasingly tractable using modest computing resources.

Citation

Hanson-Heine, M. W., George, M. W., & Besley, N. A. (in press). Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems. Molecular Physics, 116(11), https://doi.org/10.1080/00268976.2018.1430388

Journal Article Type Article
Acceptance Date Jan 8, 2018
Online Publication Date Feb 6, 2018
Deposit Date Jan 19, 2018
Publicly Available Date Mar 29, 2024
Journal Molecular Physics
Print ISSN 0026-8976
Electronic ISSN 1362-3028
Publisher Taylor & Francis Open
Peer Reviewed Peer Reviewed
Volume 116
Issue 11
DOI https://doi.org/10.1080/00268976.2018.1430388
Keywords TDDFT; large systems; restricted subspace approximation
Public URL https://nottingham-repository.worktribe.com/output/909793
Publisher URL http://www.tandfonline.com/doi/full/10.1080/00268976.2018.1430388

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Copyright Statement
Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by/4.0




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