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
Recommended Citation
Li, X., Govind, N., Isborn, C., Deprince, A., & Lopata, K. (2020). Real-Time Time-Dependent Electronic Structure Theory. Chemical Reviews, 120 (18), 9951-9993. https://doi.org/10.1021/acs.chemrev.0c00223
