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

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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Bibliographic Details
Main Authors: Isborn, Christine M., Luehr, Nathan, Ufimtsev, Ivan S., Martínez, Todd J.
Format: Online
Language:English
Published: American Chemical Society 2011
Online Access:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3114462/

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https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3114462/

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