Buchumschlag

Benchmarking excited-state calculations using exciton properties

Benchmarking is an every-day task in computational chemistry, yet making meaningful comparisons between different methods is nontrivial. Benchmark studies often focus on the most obvious quantities such as energy differences. But to gain insight, it is desirable to explain the discrepancies between...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Hauptverfasser: Mewes, Stefanie (VerfasserIn) , Plasser, Felix (VerfasserIn) , Krylov, Anna (VerfasserIn) , Dreuw, Andreas (VerfasserIn)
Dokumenttyp: Article (Journal)
Sprache:Englisch
Veröffentlicht: January 11, 2018
In: Journal of chemical theory and computation
Year: 2018, Jahrgang: 14, Heft: 2, Pages: 710-725
ISSN:1549-9626
DOI:10.1021/acs.jctc.7b01145
Online-Zugang:Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1021/acs.jctc.7b01145
Volltext
Verfasserangaben:Stefanie A. Mewes, Felix Plasser, Anna Krylov, and Andreas Dreuw

MARC

LEADER 00000caa a2200000 c 4500
001 1694250210
003 DE-627
005 20230427094943.0
007 cr uuu---uuuuu
008 200408s2018 xx |||||o 00| ||eng c
024 7 |a 10.1021/acs.jctc.7b01145  |2 doi 
035 |a (DE-627)1694250210 
035 |a (DE-599)KXP1694250210 
035 |a (OCoLC)1341314092 
040 |a DE-627  |b ger  |c DE-627  |e rda 
041 |a eng 
084 |a 30  |2 sdnb 
100 1 |a Mewes, Stefanie  |e VerfasserIn  |0 (DE-588)1063814901  |0 (DE-627)812621638  |0 (DE-576)423245937  |4 aut 
245 1 0 |a Benchmarking excited-state calculations using exciton properties  |c Stefanie A. Mewes, Felix Plasser, Anna Krylov, and Andreas Dreuw 
264 1 |c January 11, 2018 
300 |a 16 
336 |a Text  |b txt  |2 rdacontent 
337 |a Computermedien  |b c  |2 rdamedia 
338 |a Online-Ressource  |b cr  |2 rdacarrier 
500 |a Gesehen am 08.04.2020 
520 |a Benchmarking is an every-day task in computational chemistry, yet making meaningful comparisons between different methods is nontrivial. Benchmark studies often focus on the most obvious quantities such as energy differences. But to gain insight, it is desirable to explain the discrepancies between theoretical methods in terms of underlying wave functions and, consequently, physically relevant quantities. We present a new strategy of benchmarking excited-state calculations, which goes beyond excitation energies and oscillator strengths and involves the analysis of exciton properties based on the one-particle transition density matrix. By using this approach, we compare the performance of many-body excited-state methods (equation-of-motion coupled-cluster and algebraic diagrammatic construction) and time-dependent density functional theory. The selected examples illustrate the utility of different exciton descriptors in assigning state character and explaining the discrepancies among different methods. The examples include Rydberg, valence, and charge-transfer states, as well as delocalized excitonic states in large conjugated systems and states with substantial doubly excited character. 
700 1 |a Plasser, Felix  |e VerfasserIn  |4 aut 
700 1 |a Krylov, Anna  |e VerfasserIn  |4 aut 
700 1 |a Dreuw, Andreas  |d 1972-  |e VerfasserIn  |0 (DE-588)1060214598  |0 (DE-627)799305626  |0 (DE-576)416304974  |4 aut 
773 0 8 |i Enthalten in  |t Journal of chemical theory and computation  |d Washington, DC : [Verlag nicht ermittelbar], 2004  |g 14(2018), 2, Seite 710-725  |h Online-Ressource  |w (DE-627)470961430  |w (DE-600)2166976-4  |w (DE-576)115650474  |x 1549-9626  |7 nnas  |a Benchmarking excited-state calculations using exciton properties 
773 1 8 |g volume:14  |g year:2018  |g number:2  |g pages:710-725  |g extent:16  |a Benchmarking excited-state calculations using exciton properties 
856 4 0 |u https://doi.org/10.1021/acs.jctc.7b01145  |x Verlag  |x Resolving-System  |z lizenzpflichtig  |3 Volltext 
951 |a AR 
992 |a 20200408 
993 |a Article 
994 |a 2018 
998 |g 1060214598  |a Dreuw, Andreas  |m 1060214598:Dreuw, Andreas  |d 700000  |d 708000  |e 700000PD1060214598  |e 708000PD1060214598  |k 0/700000/  |k 1/700000/708000/  |p 4  |y j 
998 |g 1063814901  |a Mewes, Stefanie  |m 1063814901:Mewes, Stefanie  |d 700000  |d 708000  |e 700000PM1063814901  |e 708000PM1063814901  |k 0/700000/  |k 1/700000/708000/  |p 1  |x j 
999 |a KXP-PPN1694250210  |e 3620437742 
BIB |a Y 
SER |a journal 
JSO |a {"physDesc":[{"extent":"16 S."}],"id":{"doi":["10.1021/acs.jctc.7b01145"],"eki":["1694250210"]},"title":[{"title_sort":"Benchmarking excited-state calculations using exciton properties","title":"Benchmarking excited-state calculations using exciton properties"}],"type":{"media":"Online-Ressource","bibl":"article-journal"},"origin":[{"dateIssuedKey":"2018","dateIssuedDisp":"January 11, 2018"}],"relHost":[{"recId":"470961430","name":{"displayForm":["American Chemical Society"]},"origin":[{"publisherPlace":"Washington, DC","dateIssuedKey":"2004","dateIssuedDisp":"2004-","publisher":"[Verlag nicht ermittelbar]"}],"title":[{"title_sort":"Journal of chemical theory and computation","title":"Journal of chemical theory and computation","subtitle":"JCTC"}],"physDesc":[{"extent":"Online-Ressource"}],"id":{"eki":["470961430"],"issn":["1549-9626"],"zdb":["2166976-4"]},"pubHistory":["1.2005(2004) -"],"note":["Gesehen am 18.11.08"],"language":["eng"],"part":{"year":"2018","volume":"14","issue":"2","pages":"710-725","extent":"16","text":"14(2018), 2, Seite 710-725"},"titleAlt":[{"title":"JCTC"}],"disp":"Benchmarking excited-state calculations using exciton propertiesJournal of chemical theory and computation","type":{"media":"Online-Ressource","bibl":"periodical"}}],"name":{"displayForm":["Stefanie A. Mewes, Felix Plasser, Anna Krylov, and Andreas Dreuw"]},"language":["eng"],"note":["Gesehen am 08.04.2020"],"recId":"1694250210","person":[{"given":"Stefanie","display":"Mewes, Stefanie","role":"aut","family":"Mewes"},{"display":"Plasser, Felix","given":"Felix","role":"aut","family":"Plasser"},{"family":"Krylov","role":"aut","display":"Krylov, Anna","given":"Anna"},{"given":"Andreas","display":"Dreuw, Andreas","role":"aut","family":"Dreuw"}]} 
SRT |a MEWESSTEFABENCHMARKI1120 

Ähnliche Einträge