Chapter title |
Ensemble DFT Approach to Excited States of Strongly Correlated Molecular Systems
|
---|---|
Chapter number | 630 |
Book title |
Density-Functional Methods for Excited States
|
Published in |
Topics in current chemistry, January 2015
|
DOI | 10.1007/128_2015_630 |
Pubmed ID | |
Book ISBNs |
978-3-31-922080-2, 978-3-31-922081-9
|
Authors |
Michael Filatov |
Abstract |
Ensemble density functional theory (DFT) is a novel time-independent formalism for obtaining excitation energies of many-body fermionic systems. A considerable advantage of ensemble DFT over the more common Kohn-Sham (KS) DFT and time-dependent DFT formalisms is that it enables one to account for strong non-dynamic electron correlation in the ground and excited states of molecular systems in a transparent and accurate fashion. Despite its positive aspects, ensemble DFT has not so far found its way into the repertoire of methods of modern computational chemistry, probably because of the perceived lack of practically affordable implementations of the theory. The spin-restricted ensemble-referenced KS (REKS) method is perhaps the first computationally feasible implementation of the ideas behind ensemble DFT which enables one to describe accurately electronic transitions in a wide class of molecular systems, including strongly correlated molecules (biradicals, molecules undergoing bond breaking/formation), extended π-conjugated systems, donor-acceptor charge transfer adducts, etc. |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Unknown | 17 | 100% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Student > Ph. D. Student | 5 | 29% |
Professor | 2 | 12% |
Student > Postgraduate | 2 | 12% |
Student > Master | 2 | 12% |
Student > Doctoral Student | 1 | 6% |
Other | 4 | 24% |
Unknown | 1 | 6% |
Readers by discipline | Count | As % |
---|---|---|
Chemistry | 12 | 71% |
Physics and Astronomy | 1 | 6% |
Computer Science | 1 | 6% |
Social Sciences | 1 | 6% |
Engineering | 1 | 6% |
Other | 0 | 0% |
Unknown | 1 | 6% |