Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units

Excited-state calculations are implemented in a development version of the GPU-based TeraChem software package using the configuration interaction singles (CIS) and adiabatic linear response Tamm–Dancoff time-dependent density functional theory (TDA-TDDFT) methods. The speedup of the CIS and TDDFT m...

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Detalles Bibliográficos
Autores principales: Isborn, Christine M., Luehr, Nathan, Ufimtsev, Ivan S., Martínez, Todd J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2011
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3114462/
https://www.ncbi.nlm.nih.gov/pubmed/21687784
http://dx.doi.org/10.1021/ct200030k

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3114462/
https://www.ncbi.nlm.nih.gov/pubmed/21687784
http://dx.doi.org/10.1021/ct200030k

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