Perspective: Fundamental aspects of time-dependent density functional theory

Journal Article · Tue Jun 14 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4953039· OSTI ID:22660716

Maitra, Neepa T. ^[1]

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1. 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 (United States)

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.

• OSTI ID: 22660716
• Journal Information: Journal of Chemical Physics, Vol. 144, Issue 22; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
COMPUTER CALCULATIONS
DENSITY FUNCTIONAL METHOD
ELECTRON SPECTRA
SOLID STATE PHYSICS
TIME DEPENDENCE