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Density functional based methods for light harvesting molecules

Technical Report ·
OSTI ID:1866531
 [1]
  1. Univ. of Texas at El Paso, TX (United States)
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The goal of the proposal was to computationally study the photoinduced charge transfer excited states of organic molecules. The systems of interest are the large organic supramolecules that have potential for photovoltaic applications. The simulation of the charge transfer excited states in large supramolecular assemblies require quantum mechanical methods that can be applied to systems with hundreds of atoms. Through this project we have implemented a perturbative delta-self-consistent field method that can easily describe the charge transfer excited states with regular density functionals without range separation. The cost of the calculations of an excited state is similar to that of the ground state. The method also allows for calculation of the energy gradients of the excited state. The developed method was applied to study a number of different supramolecular systems containing hundreds of atoms with excellent agreement with experiment. The absorption characteristics and the influence of density functional approximations were also examined. These led to several studies on the variety of organic electron donor and acceptor molecules. Apart from these developments through this project we also improved the code capabilities by implementing new meta-GGA functionals. This was a major step since the code is purely density functional and earlier the functional capabilities were limited only to generalized gradient approximations. A total of 23 peer-reviewed publications in top chemical physics journals resulted from this grant.

Research Organization:
Univ. of Texas at El Paso, TX (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)
DOE Contract Number:
SC0002168
OSTI ID:
1866531
Report Number(s):
DOE-UTEP-2168
Country of Publication:
United States
Language:
English

References (8)

Electronic structure calculation of vanadium-and scandium-based endohedral fullerenes VSc 2 N@C 2 n (2 n = 70, 76, 78, 80) journal September 2018
Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations journal March 2021
Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional journal October 2019
Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew–Zunger and locally scaled self-interaction corrected methods journal October 2020
A DFT analysis of the ground and charge-transfer excited states of Sc 3 N@I h –C 80 fullerene coupled with metal-free and zinc-phthalocyanine journal January 2018
Effect of geometrical orientation on the charge-transfer energetics of supramolecular (tetraphenyl)-porphyrin/C 60 dyads journal February 2013
Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT journal April 2016
How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations? journal January 2021

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY