Published June 14, 2016 | Version v1
Journal article

Perspective: Fundamental aspects of time-dependent density functional theory

  • 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)

Description

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.

Additional details

Identifiers

Publishing Information

Journal Title
Journal of Chemical Physics
Journal Volume
144
Journal Issue
22
Journal Page Range
vp.
ISSN
0021-9606
CODEN
JCPSA6

INIS

Country of Publication
United States
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
49006199
Subject category
S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
Descriptors DEI
COMPUTER CALCULATIONS; DENSITY FUNCTIONAL METHOD; ELECTRON SPECTRA; SOLID STATE PHYSICS; TIME DEPENDENCE
Descriptors DEC
CALCULATION METHODS; PHYSICS; SPECTRA; VARIATIONAL METHODS

Optional Information

Notes
(c) 2016 Author(s)