Real-Time Time-Dependent Electronic Structure Theory.,Chemical Reviews

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Real-Time Time-Dependent Electronic Structure Theory.
Chemical Reviews ( IF 51.4 ) Pub Date : 2020-08-19 , DOI: 10.1021/acs.chemrev.0c00223
Xiaosong Li ₁ , Niranjan Govind ₂ , Christine Isborn ₃ , A Eugene DePrince ₄ , Kenneth Lopata ₅

Affiliation

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.

中文翻译：

实时时变电子结构理论。

实时电子结构方法提供了在十亿分之一秒和飞秒级的电子动力学和超快光谱学的空前视野，并具有巨大的潜力，可以为分子和材料的电子行为提供新的见解。在这篇综述中，我们讨论了各种实时电子结构方法的基础理论，以及每种方法的优缺点。我们概述了广泛用于量子电子动力学实时传播的数值技术，重点是高斯基集方法。我们还将展示通过使用实时电子结构计算得出的许多化学应用和科学进展，并展望可能的新方向。

更新日期：2020-09-23

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