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视角:含时密度泛函理论的基本方面

Perspective: Fundamental aspects of time-dependent density functional theory.

作者信息

Maitra Neepa T

机构信息

Department of Physics and Astronomy, Hunter College and the Physics Program at the Graduate Center of the City University of New York, 695 Park Avenue, New York, New York 10065, USA.

出版信息

J Chem Phys. 2016 Jun 14;144(22):220901. doi: 10.1063/1.4953039.

Abstract

In the thirty-two years since the birth of the foundational theorems, time-dependent density functional theory has had a tremendous impact on calculations of electronic spectra and dynamics in chemistry, biology, solid-state physics, and materials science. Alongside the wide-ranging applications, there has been much progress in understanding fundamental aspects of the functionals and the theory itself. This Perspective looks back to some of these developments, reports on some recent progress and current challenges for functionals, and speculates on future directions to improve the accuracy of approximations used in this relatively young theory.

摘要

自基础定理诞生后的三十二年里,含时密度泛函理论对化学、生物学、固态物理学和材料科学中的电子光谱及动力学计算产生了巨大影响。在广泛应用的同时,人们对泛函和理论本身的基本方面的理解也取得了很大进展。本展望回顾了其中一些进展,报告了泛函方面的一些最新进展和当前挑战,并推测了未来方向,以提高这个相对年轻的理论中所用近似方法的准确性。

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