Excited-State Absorption from Real-Time Time-Dependent Density Functional Theory: Optical Limiting in Zinc Phthalocyanine

Sean A. Fischer, Chris Cramer, Niranjan Govind

Research output: Contribution to journalArticlepeer-review

32 Scopus citations


Optical-limiting materials are capable of attenuating light to protect delicate equipment from high-intensity light sources. Phthalocyanines have attracted a lot of attention for optical-limiting applications due to their versatility and large nonlinear absorption. With excited-state absorption (ESA) being the primary mechanism for optical limiting behavior in phthalocyanines, the ability to tune the optical absorption of ground and excited states in phthalocyanines would allow for the development of advanced optical limiters. We recently developed a method for the calculation of ESA based on real-time time-dependent density functional theory propagation of an excited-state density. In this work, we apply the approach to zinc phthalocyanine, demonstrating the ability of our method to efficiently identify the optical limiting potential of a molecular complex.

Original languageEnglish (US)
Pages (from-to)1387-1391
Number of pages5
JournalJournal of Physical Chemistry Letters
Issue number7
StatePublished - Apr 21 2016

Bibliographical note

Funding Information:
This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences and the Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) program under Award Numbers KC-030106062653 (S.A.F., N.G.) and DE-SC0008666 (C.J.C.). The research was performed using EMSL, a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research and located at the Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle Memorial Institute for the United States Department of Energy under DOE contract number DE-AC05-76RL1830. The research also benefited from resources provided by the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, and resources provided by PNNL Institutional Computing (PIC).

Publisher Copyright:
© 2016 American Chemical Society.


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