https://socictopen.socict.org/files/original/eed6544afe0143b63742bf420b0ae05f.pdf eaa63b832a4712b12beb070e160112d3 Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Coronavirus Description An account of the resource Dominio científico: Coronavirus Text A resource consisting primarily of words for reading. Examples include books, letters, dissertations, poems, newspapers, articles, archives of mailing lists. Note that facsimiles or images of texts are still of the genre Text. Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Monte Carlo Wavefunction Approach to Singlet Fission Dynamics of Molecular Aggregates Creator An entity primarily responsible for making the resource Masayoshi Nakano, Kenji Okada, Takanori Nagami, Takayoshi Tonami, Ryohei Kishi, Yasutaka Kitagawa Description An account of the resource 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 (Δt) and the number of MC trajectories (MC). 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 Δt (~0.03 fs) and a sufficiently large MC (~105). The computational time (treq) in the MCWF approach also exhibits dramatic reduction with increasing the size of aggregates (N-mers) as compared to that in the QME approach, e.g., ~34 times faster at the 20-mer, and the size-dependence of treq shows significant reduction from N5.15 (QME) to N3.09 (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. Date A point or period of time associated with an event in the lifecycle of the resource 2019 Subject The topic of the resource Monte Carlo wavefunction, Singlet Fission, Quantum master equation, molecular aggregate Identifier An unambiguous reference to the resource within a given context DOI: 10.3390/molecules24030541 Source A related resource from which the described resource is derived Molecules Publisher An entity responsible for making the resource available MDPI AG Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant Organic chemistry Language A language of the resource EN