Year: 2016
Type: article
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.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.4953039
Author: Neepa T. Maitra
Institutions: City University of New York, Hunter College
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,500
Awards: Extending the Usefulness of Time-Dependent Density Functional Theory: Dynamics, Excitations, and Coupling to Ions, G3235667134, ELECTRON-ION DYNAMICS WITH TIME-DEPENDENT DENSITY FUNCTIONAL THEORY: TOWARDS PREDICTIVE SOLAR CELL MODELING, G6310483186, G7446108450, ELECTRON-ION DYNAMICS WITH TIME-DEPENDENT DENSITY FUNCTIONAL THEORY: TOWARDS PREDICTIVE SOLAR CELL MODELING
OpenAlex ID: W2419313976