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Real-Time Time-Dependent Electronic Structure Theory

Li, Xiaosong·Govind, Niranjan·Isborn, Christine·DePrince, A. Eugene·Lopata, Kenneth
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Abstract

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. Here, 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.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYHamiltoniansapproximationelectron densitytime dependant density functional theorywave function

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Li, Xiaosong, Govind, Niranjan, Isborn, Christine, DePrince, A. Eugene, Lopata, Kenneth. 2020-08-19. Real-Time Time-Dependent Electronic Structure Theory. https://doi.org/10.1021/acs.chemrev.0c00223

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