FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1980197072> ?p ?o ?g. }

• W1980197072 endingPage "4016" @default.
• W1980197072 startingPage "4007" @default.
• W1980197072 abstract "It is well-known that time-dependent density functional theory (TDDFT) yields substantial errors for the excitation energies of charge-transfer (CT) excited states, when approximate standard exchange-correlation (xc) functionals are used, for example, SVWN, BLYP, or B3LYP. Also, the correct 1/R asymptotic behavior of CT states with respect to a distance coordinate R between the separated charges of the CT state is not reproduced by TDDFT employing these xc-functionals. Here, we demonstrate by analysis of the TDDFT equations that the first failure is due to the self-interaction error in the orbital energies from the ground-state DFT calculation, while the latter is a similar self-interaction error in TDDFT arising through the electron transfer in the CT state. Possible correction schemes, such as inclusion of exact Hartree−Fock or exact Kohn−Sham exchange, as well as aspects of the exact xc-functional are discussed in this context. Furthermore, a practical approach is proposed which combines the benefits of TDDFT and configuration interaction singles (CIS) and which does not suffer from electron-transfer self-interaction. The latter approach is applied to a (1,4)-phenylene-linked zincbacteriochlorin−bacteriochlorin complex and to a bacteriochlorophyll−spheroidene complex, in which CT states may play important roles in energy and electron-transfer processes. The errors of TDDFT alone for the CT states are demonstrated, and reasonable estimates for the true excitation energies of these states are given." @default.
• W1980197072 created "2016-06-24" @default.
• W1980197072 creator A5015311244 @default.
• W1980197072 creator A5036180547 @default.
• W1980197072 date "2004-03-01" @default.
• W1980197072 modified "2023-10-14" @default.
• W1980197072 title "Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes" @default.
• W1980197072 cites W1964124549 @default.
• W1980197072 cites W1970347475 @default.
• W1980197072 cites W1971671866 @default.
• W1980197072 cites W1973336827 @default.
• W1980197072 cites W1983828847 @default.
• W1980197072 cites W1983852130 @default.
• W1980197072 cites W1992244454 @default.
• W1980197072 cites W1992755267 @default.
• W1980197072 cites W1995070318 @default.
• W1980197072 cites W1997907877 @default.
• W1980197072 cites W2001177502 @default.
• W1980197072 cites W2017627877 @default.
• W1980197072 cites W2023628725 @default.
• W1980197072 cites W2026849550 @default.
• W1980197072 cites W2030976617 @default.
• W1980197072 cites W2035097673 @default.
• W1980197072 cites W2036561050 @default.
• W1980197072 cites W2038533471 @default.
• W1980197072 cites W2043347539 @default.
• W1980197072 cites W2052749937 @default.
• W1980197072 cites W2052752040 @default.
• W1980197072 cites W2054839455 @default.
• W1980197072 cites W2057984682 @default.
• W1980197072 cites W2059722687 @default.
• W1980197072 cites W2066594522 @default.
• W1980197072 cites W2069197437 @default.
• W1980197072 cites W2075103166 @default.
• W1980197072 cites W2075270460 @default.
• W1980197072 cites W2077058437 @default.
• W1980197072 cites W2085785877 @default.
• W1980197072 cites W2086458318 @default.
• W1980197072 cites W2086957099 @default.
• W1980197072 cites W2088108127 @default.
• W1980197072 cites W2090802549 @default.
• W1980197072 cites W2092823669 @default.
• W1980197072 cites W2107137921 @default.
• W1980197072 cites W2121700684 @default.
• W1980197072 cites W2124192968 @default.
• W1980197072 cites W2134344701 @default.
• W1980197072 cites W2143981217 @default.
• W1980197072 cites W2152278650 @default.
• W1980197072 cites W2160765180 @default.
• W1980197072 cites W2162349032 @default.
• W1980197072 cites W2170450620 @default.
• W1980197072 cites W2187439399 @default.
• W1980197072 cites W2230728100 @default.
• W1980197072 cites W2476055022 @default.
• W1980197072 cites W2950406847 @default.
• W1980197072 cites W3005008662 @default.
• W1980197072 doi "https://doi.org/10.1021/ja039556n" @default.
• W1980197072 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15038755" @default.
• W1980197072 hasPublicationYear "2004" @default.
• W1980197072 type Work @default.
• W1980197072 sameAs 1980197072 @default.
• W1980197072 citedByCount "1538" @default.
• W1980197072 countsByYear W19801970722012 @default.
• W1980197072 countsByYear W19801970722013 @default.
• W1980197072 countsByYear W19801970722014 @default.
• W1980197072 countsByYear W19801970722015 @default.
• W1980197072 countsByYear W19801970722016 @default.
• W1980197072 countsByYear W19801970722017 @default.
• W1980197072 countsByYear W19801970722018 @default.
• W1980197072 countsByYear W19801970722019 @default.
• W1980197072 countsByYear W19801970722020 @default.
• W1980197072 countsByYear W19801970722021 @default.
• W1980197072 countsByYear W19801970722022 @default.
• W1980197072 countsByYear W19801970722023 @default.
• W1980197072 crossrefType "journal-article" @default.
• W1980197072 hasAuthorship W1980197072A5015311244 @default.
• W1980197072 hasAuthorship W1980197072A5036180547 @default.
• W1980197072 hasConcept C121332964 @default.
• W1980197072 hasConcept C147597530 @default.
• W1980197072 hasConcept C151730666 @default.
• W1980197072 hasConcept C152365726 @default.
• W1980197072 hasConcept C181500209 @default.
• W1980197072 hasConcept C184779094 @default.
• W1980197072 hasConcept C185592680 @default.
• W1980197072 hasConcept C188082385 @default.
• W1980197072 hasConcept C20853536 @default.
• W1980197072 hasConcept C2779343474 @default.
• W1980197072 hasConcept C41999313 @default.
• W1980197072 hasConcept C62520636 @default.
• W1980197072 hasConcept C83581075 @default.
• W1980197072 hasConcept C86803240 @default.
• W1980197072 hasConceptScore W1980197072C121332964 @default.
• W1980197072 hasConceptScore W1980197072C147597530 @default.
• W1980197072 hasConceptScore W1980197072C151730666 @default.
• W1980197072 hasConceptScore W1980197072C152365726 @default.
• W1980197072 hasConceptScore W1980197072C181500209 @default.
• W1980197072 hasConceptScore W1980197072C184779094 @default.
• W1980197072 hasConceptScore W1980197072C185592680 @default.

• next