Title

Real-Time Time-Dependent Electronic Structure Theory

Document Type

Article

Publication Date

9-23-2020

Abstract

Copyright © 2020 American Chemical Society. Real-time electronic structure methods provide an unprecedented view of electron dynamics and ultrafast spectroscopy on the atto- and femtosecond time scale with vast potential to yield new insights into the electronic behavior of molecules and materials. In this Review, we discuss the fundamental theory underlying various real-time electronic structure methods as well as advantages and disadvantages of each. We give an overview of the numerical techniques that are widely used for real-time propagation of the quantum electron dynamics with an emphasis on Gaussian basis set methods. We also showcase many of the chemical applications and scientific advances made by using real-time electronic structure calculations and provide an outlook of possible new directions.

Publication Source (Journal or Book title)

Chemical Reviews

First Page

9951

Last Page

9993

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