Monte Carlo Wavefunction Approach to Singlet Fission Dynamics of Molecular Aggregates
Identifieur interne : 000454 ( Main/Exploration ); précédent : 000453; suivant : 000455Monte Carlo Wavefunction Approach to Singlet Fission Dynamics of Molecular Aggregates
Auteurs : Masayoshi Nakano [Japon] ; Kenji Okada ; Takanori Nagami ; Takayoshi Tonami ; Ryohei Kishi ; Yasutaka Kitagawa [Japon]Source :
- Molecules [ 1420-3049 ] ; 2019.
Descripteurs français
- KwdFr :
- MESH :
English descriptors
- KwdEn :
- MESH :
- chemical , chemistry : Naphthacenes.
- Dimerization, Electrons, Kinetics, Models, Chemical, Monte Carlo Method, Quantum Theory, Thermodynamics, Time Factors.
Abstract
We have developed a Monte Carlo wavefunction (MCWF) approach to the singlet fission (SF) dynamics of linear aggregate models composed of monomers with weak diradical character. As an example, the SF dynamics for a pentacene dimer model is investigated by considering the intermolecular electronic coupling and the vibronic coupling. By comparing with the results by the quantum master equation (QME) approach, we clarify the dependences of the MCWF results on the time step (Δ
Url:
DOI: 10.3390/molecules24030541
PubMed: 30717244
PubMed Central: 6384917
Affiliations:
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Monte Carlo Wavefunction Approach to Singlet Fission Dynamics of Molecular Aggregates</title><author><name sortKey="Nakano, Masayoshi" sort="Nakano, Masayoshi" uniqKey="Nakano M" first="Masayoshi" last="Nakano">Masayoshi Nakano</name><affiliation><nlm:aff id="af1-molecules-24-00541">Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan;<email>kenji.okada@cheng.es.osaka-u.ac.jp</email> (K.O.);<email>takanori.nagami@cheng.es.osaka-u.ac.jp</email> (T.N.);<email>takayoshi.tonami@cheng.es.osaka-u.ac.jp</email> (T.T.);<email>rkishi@cheng.es.osaka-u.ac.jp</email> (R.K.);<email>kitagawa@cheng.es.osaka-u.ac.jp</email> (Y.K.)</nlm:aff></affiliation><affiliation wicri:level="1"><nlm:aff id="af2-molecules-24-00541">Center for Spintronics Research Network (CSRN), Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan</nlm:aff><country xml:lang="fr">Japon</country><wicri:regionArea>Center for Spintronics Research Network (CSRN), Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531</wicri:regionArea><wicri:noRegion>Osaka 560-8531</wicri:noRegion></affiliation><affiliation wicri:level="1"><nlm:aff id="af3-molecules-24-00541">Quantum Information and Quantum Biology Division, Institute for Open and Transdisciplinary Research Initiatives, Osaka University, Toyonaka, Osaka 560-8531, Japan</nlm:aff><country xml:lang="fr">Japon</country><wicri:regionArea>Quantum Information and Quantum Biology Division, Institute for Open and Transdisciplinary Research Initiatives, Osaka University, Toyonaka, Osaka 560-8531</wicri:regionArea><wicri:noRegion>Osaka 560-8531</wicri:noRegion></affiliation><affiliation wicri:level="1"><nlm:aff id="af4-molecules-24-00541">Institute for Molecular Science, 38 Nishigo-Naka, Myodaiji, Okazaki 444-8585, Japan</nlm:aff><country 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id="af1-molecules-24-00541">Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan;<email>kenji.okada@cheng.es.osaka-u.ac.jp</email> (K.O.);<email>takanori.nagami@cheng.es.osaka-u.ac.jp</email> (T.N.);<email>takayoshi.tonami@cheng.es.osaka-u.ac.jp</email> (T.T.);<email>rkishi@cheng.es.osaka-u.ac.jp</email> (R.K.);<email>kitagawa@cheng.es.osaka-u.ac.jp</email> (Y.K.)</nlm:aff></affiliation></author><author><name sortKey="Tonami, Takayoshi" sort="Tonami, Takayoshi" uniqKey="Tonami T" first="Takayoshi" last="Tonami">Takayoshi Tonami</name><affiliation><nlm:aff id="af1-molecules-24-00541">Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan;<email>kenji.okada@cheng.es.osaka-u.ac.jp</email> (K.O.);<email>takanori.nagami@cheng.es.osaka-u.ac.jp</email> (T.N.);<email>takayoshi.tonami@cheng.es.osaka-u.ac.jp</email> (T.T.);<email>rkishi@cheng.es.osaka-u.ac.jp</email> (R.K.);<email>kitagawa@cheng.es.osaka-u.ac.jp</email> (Y.K.)</nlm:aff></affiliation></author><author><name sortKey="Kishi, Ryohei" sort="Kishi, Ryohei" uniqKey="Kishi R" first="Ryohei" last="Kishi">Ryohei Kishi</name><affiliation><nlm:aff id="af1-molecules-24-00541">Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan;<email>kenji.okada@cheng.es.osaka-u.ac.jp</email> (K.O.);<email>takanori.nagami@cheng.es.osaka-u.ac.jp</email> (T.N.);<email>takayoshi.tonami@cheng.es.osaka-u.ac.jp</email> (T.T.);<email>rkishi@cheng.es.osaka-u.ac.jp</email> (R.K.);<email>kitagawa@cheng.es.osaka-u.ac.jp</email> (Y.K.)</nlm:aff></affiliation></author><author><name sortKey="Kitagawa, Yasutaka" sort="Kitagawa, Yasutaka" uniqKey="Kitagawa Y" first="Yasutaka" last="Kitagawa">Yasutaka Kitagawa</name><affiliation><nlm:aff id="af1-molecules-24-00541">Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan;<email>kenji.okada@cheng.es.osaka-u.ac.jp</email> (K.O.);<email>takanori.nagami@cheng.es.osaka-u.ac.jp</email> (T.N.);<email>takayoshi.tonami@cheng.es.osaka-u.ac.jp</email> (T.T.);<email>rkishi@cheng.es.osaka-u.ac.jp</email> (R.K.);<email>kitagawa@cheng.es.osaka-u.ac.jp</email> (Y.K.)</nlm:aff></affiliation><affiliation wicri:level="1"><nlm:aff id="af2-molecules-24-00541">Center for Spintronics Research Network (CSRN), Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan</nlm:aff><country xml:lang="fr">Japon</country><wicri:regionArea>Center for Spintronics Research Network (CSRN), Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531</wicri:regionArea><wicri:noRegion>Osaka 560-8531</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno 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Osaka 560-8531, Japan;<email>kenji.okada@cheng.es.osaka-u.ac.jp</email> (K.O.);<email>takanori.nagami@cheng.es.osaka-u.ac.jp</email> (T.N.);<email>takayoshi.tonami@cheng.es.osaka-u.ac.jp</email> (T.T.);<email>rkishi@cheng.es.osaka-u.ac.jp</email> (R.K.);<email>kitagawa@cheng.es.osaka-u.ac.jp</email> (Y.K.)</nlm:aff></affiliation><affiliation wicri:level="1"><nlm:aff id="af2-molecules-24-00541">Center for Spintronics Research Network (CSRN), Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan</nlm:aff><country xml:lang="fr">Japon</country><wicri:regionArea>Center for Spintronics Research Network (CSRN), Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531</wicri:regionArea><wicri:noRegion>Osaka 560-8531</wicri:noRegion></affiliation><affiliation wicri:level="1"><nlm:aff id="af3-molecules-24-00541">Quantum Information and Quantum Biology Division, Institute for Open and Transdisciplinary Research Initiatives, Osaka University, Toyonaka, Osaka 560-8531, Japan</nlm:aff><country xml:lang="fr">Japon</country><wicri:regionArea>Quantum Information and Quantum Biology Division, Institute for Open and Transdisciplinary Research Initiatives, Osaka University, Toyonaka, Osaka 560-8531</wicri:regionArea><wicri:noRegion>Osaka 560-8531</wicri:noRegion></affiliation><affiliation wicri:level="1"><nlm:aff id="af4-molecules-24-00541">Institute for Molecular Science, 38 Nishigo-Naka, Myodaiji, Okazaki 444-8585, Japan</nlm:aff><country xml:lang="fr">Japon</country><wicri:regionArea>Institute for Molecular Science, 38 Nishigo-Naka, Myodaiji, Okazaki 444-8585</wicri:regionArea><wicri:noRegion>Okazaki 444-8585</wicri:noRegion></affiliation></author><author><name sortKey="Okada, Kenji" sort="Okada, Kenji" uniqKey="Okada K" first="Kenji" last="Okada">Kenji Okada</name><affiliation><nlm:aff id="af1-molecules-24-00541">Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan;<email>kenji.okada@cheng.es.osaka-u.ac.jp</email> (K.O.);<email>takanori.nagami@cheng.es.osaka-u.ac.jp</email> (T.N.);<email>takayoshi.tonami@cheng.es.osaka-u.ac.jp</email> (T.T.);<email>rkishi@cheng.es.osaka-u.ac.jp</email> (R.K.);<email>kitagawa@cheng.es.osaka-u.ac.jp</email> (Y.K.)</nlm:aff></affiliation></author><author><name sortKey="Nagami, Takanori" sort="Nagami, Takanori" uniqKey="Nagami T" first="Takanori" last="Nagami">Takanori Nagami</name><affiliation><nlm:aff id="af1-molecules-24-00541">Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan;<email>kenji.okada@cheng.es.osaka-u.ac.jp</email> (K.O.);<email>takanori.nagami@cheng.es.osaka-u.ac.jp</email> (T.N.);<email>takayoshi.tonami@cheng.es.osaka-u.ac.jp</email> (T.T.);<email>rkishi@cheng.es.osaka-u.ac.jp</email> (R.K.);<email>kitagawa@cheng.es.osaka-u.ac.jp</email> (Y.K.)</nlm:aff></affiliation></author><author><name sortKey="Tonami, Takayoshi" sort="Tonami, Takayoshi" uniqKey="Tonami T" first="Takayoshi" last="Tonami">Takayoshi Tonami</name><affiliation><nlm:aff id="af1-molecules-24-00541">Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan;<email>kenji.okada@cheng.es.osaka-u.ac.jp</email> (K.O.);<email>takanori.nagami@cheng.es.osaka-u.ac.jp</email> (T.N.);<email>takayoshi.tonami@cheng.es.osaka-u.ac.jp</email> (T.T.);<email>rkishi@cheng.es.osaka-u.ac.jp</email> (R.K.);<email>kitagawa@cheng.es.osaka-u.ac.jp</email> (Y.K.)</nlm:aff></affiliation></author><author><name sortKey="Kishi, Ryohei" sort="Kishi, Ryohei" uniqKey="Kishi R" first="Ryohei" last="Kishi">Ryohei Kishi</name><affiliation><nlm:aff id="af1-molecules-24-00541">Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan;<email>kenji.okada@cheng.es.osaka-u.ac.jp</email> (K.O.);<email>takanori.nagami@cheng.es.osaka-u.ac.jp</email> (T.N.);<email>takayoshi.tonami@cheng.es.osaka-u.ac.jp</email> (T.T.);<email>rkishi@cheng.es.osaka-u.ac.jp</email> (R.K.);<email>kitagawa@cheng.es.osaka-u.ac.jp</email> (Y.K.)</nlm:aff></affiliation></author><author><name sortKey="Kitagawa, Yasutaka" sort="Kitagawa, Yasutaka" uniqKey="Kitagawa Y" first="Yasutaka" last="Kitagawa">Yasutaka Kitagawa</name><affiliation><nlm:aff id="af1-molecules-24-00541">Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan;<email>kenji.okada@cheng.es.osaka-u.ac.jp</email> (K.O.);<email>takanori.nagami@cheng.es.osaka-u.ac.jp</email> (T.N.);<email>takayoshi.tonami@cheng.es.osaka-u.ac.jp</email> (T.T.);<email>rkishi@cheng.es.osaka-u.ac.jp</email> (R.K.);<email>kitagawa@cheng.es.osaka-u.ac.jp</email> (Y.K.)</nlm:aff></affiliation><affiliation wicri:level="1"><nlm:aff id="af2-molecules-24-00541">Center for Spintronics Research Network (CSRN), Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan</nlm:aff><country xml:lang="fr">Japon</country><wicri:regionArea>Center for Spintronics Research Network (CSRN), Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531</wicri:regionArea><wicri:noRegion>Osaka 560-8531</wicri:noRegion></affiliation></author></analytic><series><title level="j">Molecules</title><idno type="eISSN">1420-3049</idno><imprint><date when="2019">2019</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Dimerization</term><term>Electrons</term><term>Kinetics</term><term>Models, Chemical</term><term>Monte Carlo Method</term><term>Naphthacenes (chemistry)</term><term>Quantum Theory</term><term>Thermodynamics</term><term>Time Factors</term></keywords><keywords scheme="KwdFr" xml:lang="fr"><term>Cinétique</term><term>Dimérisation</term><term>Facteurs temps</term><term>Modèles chimiques</term><term>Méthode de Monte-Carlo</term><term>Naphtacènes ()</term><term>Thermodynamique</term><term>Théorie quantique</term><term>Électrons</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Naphthacenes</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Dimerization</term><term>Electrons</term><term>Kinetics</term><term>Models, Chemical</term><term>Monte Carlo Method</term><term>Quantum Theory</term><term>Thermodynamics</term><term>Time Factors</term></keywords><keywords scheme="MESH" xml:lang="fr"><term>Cinétique</term><term>Dimérisation</term><term>Facteurs temps</term><term>Modèles chimiques</term><term>Méthode de Monte-Carlo</term><term>Naphtacènes</term><term>Thermodynamique</term><term>Théorie quantique</term><term>Électrons</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>We have developed a Monte Carlo wavefunction (MCWF) approach to the singlet fission (SF) dynamics of linear aggregate models composed of monomers with weak diradical character. As an example, the SF dynamics for a pentacene dimer model is investigated by considering the intermolecular electronic coupling and the vibronic coupling. By comparing with the results by the quantum master equation (QME) approach, we clarify the dependences of the MCWF results on the time step (Δ<italic>t</italic>) and the number of MC trajectories (<italic>M</italic><sub>C</sub>). The SF dynamics by the MCWF approach is found to quantitatively (within an error of 0.02% for SF rate and of 0.005% for double-triplet (TT) yield) reproduce that by the QME approach when using a sufficiently small Δ<italic>t</italic> (~0.03 fs) and a sufficiently large <italic>M</italic><sub>C</sub> (~10<sup>5</sup>). The computational time (<italic>t</italic><sub>req</sub>) in the MCWF approach also exhibits dramatic reduction with increasing the size of aggregates (<italic>N</italic>-mers) as compared to that in the QME approach, e.g., ~34 times faster at the 20-mer, and the size-dependence of <italic>t</italic><sub>req</sub> shows significant reduction from <italic>N</italic><sup>5.15</sup> (QME) to <italic>N</italic><sup>3.09</sup> (MCWF). These results demonstrate the promising high performance of the MCWF approach to the SF dynamics in extended multiradical molecular aggregates including a large number of quantum dissipation, e.g., vibronic coupling, modes.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct><analytic><author><name sortKey="Smith, M B" uniqKey="Smith M">M.B. Smith</name></author><author><name sortKey="Michl, J" uniqKey="Michl J">J. Michl</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Smith, M B" uniqKey="Smith M">M.B. 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Aspuru-Guzik</name></author></analytic></biblStruct></listBibl></div1></back></TEI><affiliations><list><country><li>Japon</li></country></list><tree><noCountry><name sortKey="Kishi, Ryohei" sort="Kishi, Ryohei" uniqKey="Kishi R" first="Ryohei" last="Kishi">Ryohei Kishi</name><name sortKey="Nagami, Takanori" sort="Nagami, Takanori" uniqKey="Nagami T" first="Takanori" last="Nagami">Takanori Nagami</name><name sortKey="Okada, Kenji" sort="Okada, Kenji" uniqKey="Okada K" first="Kenji" last="Okada">Kenji Okada</name><name sortKey="Tonami, Takayoshi" sort="Tonami, Takayoshi" uniqKey="Tonami T" first="Takayoshi" last="Tonami">Takayoshi Tonami</name></noCountry><country name="Japon"><noRegion><name sortKey="Nakano, Masayoshi" sort="Nakano, Masayoshi" uniqKey="Nakano M" first="Masayoshi" last="Nakano">Masayoshi Nakano</name></noRegion><name sortKey="Kitagawa, Yasutaka" sort="Kitagawa, Yasutaka" uniqKey="Kitagawa Y" first="Yasutaka" last="Kitagawa">Yasutaka Kitagawa</name><name sortKey="Nakano, Masayoshi" sort="Nakano, Masayoshi" uniqKey="Nakano M" first="Masayoshi" last="Nakano">Masayoshi Nakano</name><name sortKey="Nakano, Masayoshi" sort="Nakano, Masayoshi" uniqKey="Nakano M" first="Masayoshi" last="Nakano">Masayoshi Nakano</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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