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dc.contributor.authorChen, Lipengen_US
dc.contributor.authorSun, Keweien_US
dc.contributor.authorShalashilin, Dmitrii V.en_US
dc.contributor.authorGelin, Maxim F.en_US
dc.contributor.authorZhao, Yangen_US
dc.identifier.citationChen, L., Sun, K., Shalashilin, D. V., Gelin, M. F. & Zhao, Y. (2021). Efficient simulation of time- and frequency-resolved four-wave-mixing signals with a multiconfigurational Ehrenfest approach. Journal of Chemical Physics, 154(5), 054105-.
dc.description.abstractWe have extended the multiconfigurational Ehrenfest approach to the simulation of four-wave-mixing signals of systems involving multiple electronic and vibrational degrees of freedom. As an illustration, we calculate signals of three widely used spectroscopic techniques, time- and frequency-resolved fluorescence spectroscopy, transient absorption spectroscopy, and two-dimensional (2D) electronic spectroscopy, for a two-electronic-state, twenty-four vibrational-mode conical intersection model. It has been shown that all these three spectroscopic signals characterize fast population transfer from the higher excited electronic state to the lower excited electronic state. While the time- and frequency-resolved spectrum maps the wave packet propagation exclusively on the electronically excited states, the transient absorption and 2D electronic spectra reflect the wave packet dynamics on both electronically excited states and the electronic ground state. Combining trajectory-guided Gaussian basis functions and the nonlinear response function formalism, the present approach provides a promising general technique for the applications of various Gaussian basis methods to the calculations of four-wave-mixing spectra of polyatomic molecules.en_US
dc.description.sponsorshipMinistry of Education (MOE)en_US
dc.relationMOE2019- T2-1-085en_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.rights© 2021 Author(s). All rights reserved. This paper was published by AIP Publishing in Journal of Chemical Physics and is made available with permission of Author(s).en_US
dc.titleEfficient simulation of time- and frequency-resolved four-wave-mixing signals with a multiconfigurational Ehrenfest approachen_US
dc.typeJournal Articleen
dc.contributor.schoolSchool of Materials Science and Engineeringen_US
dc.contributor.departmentDivision of Materials Scienceen_US
dc.description.versionPublished versionen_US
dc.subject.keywordsAbsorption Spectroscopyen_US
dc.subject.keywordsElectronic Statesen_US
dc.description.acknowledgementL. Chen acknowledges support from the Max-Planck Gesellschaft via the MPI-PKS visitors program. K. Sun would like to thank the Natural Science Foundation of Zhejiang Province (Grant No. LY18A040005) for support. M. F. Gelin acknowledges the support of Hangzhou Dianzi University through the startup funding. Y. Zhao would like to thank the support of the Singapore Ministry of Education Academic Research Fund Tier 1 (Grant Nos. 2018-T1- 002-175 and 2020-T1-002-075) and Tier 2 (Grant No. MOE2019- T2-1-085). D.V.S. acknowledges EPSRC (Grant No. EP/P021123/1).en_US
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