FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2802283105> ?p ?o ?g. }

• W2802283105 endingPage "3195" @default.
• W2802283105 startingPage "3184" @default.
• W2802283105 abstract "Linear-response time-dependent density functional theory (LR-TD-DFT) has become a valuable tool in the calculation of excited states of molecules of various sizes. However, standard generalized-gradient approximation and hybrid exchange-correlation (xc) functionals often fail to correctly predict charge-transfer (CT) excitations with low orbital overlap, thus limiting the scope of the method. The Coulomb-attenuation method (CAM) in the form of the CAM-B3LYP functional has been shown to reliably remedy this problem in many CT systems, making accurate predictions possible. However, in spite of a rather consistent performance across different orbital overlap regimes, some pitfalls remain. Here, we present a fully flexible and adaptable implementation of the CAM for Γ-point calculations within the plane-wave pseudopotential molecular dynamics package CPMD and explore how customized xc functionals can improve the optical spectra of some notorious cases. We find that results obtained using plane waves agree well with those from all-electron calculations employing atom-centered bases, and that it is possible to construct a new Coulomb-attenuated xc functional based on simple considerations. We show that such a functional is able to outperform CAM-B3LYP in some cases, while retaining similar accuracy in systems where CAM-B3LYP performs well." @default.
• W2802283105 created "2018-05-17" @default.
• W2802283105 creator A5076450769 @default.
• W2802283105 creator A5087482363 @default.
• W2802283105 date "2018-04-16" @default.
• W2802283105 modified "2023-10-17" @default.
• W2802283105 title "Plane-Wave Implementation and Performance of <i>à-la-Carte</i> Coulomb-Attenuated Exchange-Correlation Functionals for Predicting Optical Excitation Energies in Some Notorious Cases" @default.
• W2802283105 cites W1508697289 @default.
• W2802283105 cites W1563033401 @default.
• W2802283105 cites W1965851511 @default.
• W2802283105 cites W1970000657 @default.
• W2802283105 cites W1971969568 @default.
• W2802283105 cites W1973336827 @default.
• W2802283105 cites W1981368803 @default.
• W2802283105 cites W1982356449 @default.
• W2802283105 cites W1985568486 @default.
• W2802283105 cites W1989060947 @default.
• W2802283105 cites W1993654091 @default.
• W2802283105 cites W1996943850 @default.
• W2802283105 cites W1999343265 @default.
• W2802283105 cites W2003122057 @default.
• W2802283105 cites W2008423326 @default.
• W2802283105 cites W2019321155 @default.
• W2802283105 cites W2023271753 @default.
• W2802283105 cites W2023390323 @default.
• W2802283105 cites W2027028367 @default.
• W2802283105 cites W2028879953 @default.
• W2802283105 cites W2030976617 @default.
• W2802283105 cites W2040526052 @default.
• W2802283105 cites W2045596260 @default.
• W2802283105 cites W2050266903 @default.
• W2802283105 cites W2052986987 @default.
• W2802283105 cites W2057854466 @default.
• W2802283105 cites W2058398316 @default.
• W2802283105 cites W2062852634 @default.
• W2802283105 cites W2062917591 @default.
• W2802283105 cites W2066455581 @default.
• W2802283105 cites W2066870295 @default.
• W2802283105 cites W2067745358 @default.
• W2802283105 cites W2069006374 @default.
• W2802283105 cites W2072014711 @default.
• W2802283105 cites W2073761889 @default.
• W2802283105 cites W2075844159 @default.
• W2802283105 cites W2076751112 @default.
• W2802283105 cites W2079101324 @default.
• W2802283105 cites W2080875894 @default.
• W2802283105 cites W2083962703 @default.
• W2802283105 cites W2084342966 @default.
• W2802283105 cites W2085069429 @default.
• W2802283105 cites W2085093563 @default.
• W2802283105 cites W2086957099 @default.
• W2802283105 cites W2088108127 @default.
• W2802283105 cites W2093317031 @default.
• W2802283105 cites W2094466547 @default.
• W2802283105 cites W2116373706 @default.
• W2802283105 cites W2148284063 @default.
• W2802283105 cites W2150345533 @default.
• W2802283105 cites W2151324716 @default.
• W2802283105 cites W2156614993 @default.
• W2802283105 cites W2158966318 @default.
• W2802283105 cites W2160765180 @default.
• W2802283105 cites W2230728100 @default.
• W2802283105 cites W2264327221 @default.
• W2802283105 cites W2323921122 @default.
• W2802283105 cites W2324976564 @default.
• W2802283105 cites W2962784850 @default.
• W2802283105 doi "https://doi.org/10.1021/acs.jctc.8b00069" @default.
• W2802283105 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29660274" @default.
• W2802283105 hasPublicationYear "2018" @default.
• W2802283105 type Work @default.
• W2802283105 sameAs 2802283105 @default.
• W2802283105 citedByCount "11" @default.
• W2802283105 countsByYear W28022831052018 @default.
• W2802283105 countsByYear W28022831052019 @default.
• W2802283105 countsByYear W28022831052020 @default.
• W2802283105 countsByYear W28022831052021 @default.
• W2802283105 countsByYear W28022831052022 @default.
• W2802283105 crossrefType "journal-article" @default.
• W2802283105 hasAuthorship W2802283105A5076450769 @default.
• W2802283105 hasAuthorship W2802283105A5087482363 @default.
• W2802283105 hasBestOaLocation W28022831052 @default.
• W2802283105 hasConcept C121332964 @default.
• W2802283105 hasConcept C121864883 @default.
• W2802283105 hasConcept C132378524 @default.
• W2802283105 hasConcept C147120987 @default.
• W2802283105 hasConcept C152365726 @default.
• W2802283105 hasConcept C17825722 @default.
• W2802283105 hasConcept C181500209 @default.
• W2802283105 hasConcept C184779094 @default.
• W2802283105 hasConcept C22693506 @default.
• W2802283105 hasConcept C2524010 @default.
• W2802283105 hasConcept C30475298 @default.
• W2802283105 hasConcept C33923547 @default.
• W2802283105 hasConcept C40308292 @default.
• W2802283105 hasConcept C62520636 @default.
• W2802283105 hasConcept C9342510 @default.
• W2802283105 hasConceptScore W2802283105C121332964 @default.
• W2802283105 hasConceptScore W2802283105C121864883 @default.

• next