| Literature DB >> 27305987 |
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.Entities:
Year: 2016 PMID: 27305987 DOI: 10.1063/1.4953039
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488