What is it about?
Time-dependent methods can be used to study excited states. Here we have provided a new approach to analyze the time-dependent density and extract information about the nature of the excited states. We have used that information to build the excited state wave functions and compute excited state absorption spectra for different chemical systems. Even though this method has only been applied using a semiempirical Hamiltonian, it can be extended to any time-dependent electronic structure methods.
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Why is it important?
Studying excited states of different chemical systems is extremely important. Even though there are many electronic structure methods available for studying ground state absorption, not many methods can calculate excited state absorption in a computationally efficient way. Here, We have used a semiempirical Hamiltonian. It can be used for larger systems and we have shown that accuarcy of the method is compararble to the ab-initio methods. Our proposed approach to analyze the time-dependent density is versatlie and simple. It can be used for different ab-initio methods as well.
Perspectives
This work is an extension of my previous work published in J. Chem. Theory Comput. 2017, 13, 9, 4410. This work is a move towards my goal of using real-time semiempirical approaches to study excited state and charge dynamics.
Soumen Ghosh
Read the Original
This page is a summary of: A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics, The Journal of Chemical Physics, March 2019, American Institute of Physics,
DOI: 10.1063/1.5061746.
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