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In this work, we present an efficient nonadiabatic molecular dynamics (NAMD) simulation method based on time-dependent density functional tight-binding (TDDFTB) theory. Specifically, the adiabatic electronic structure, an essential NAMD input, is described at the TDDFTB level. The nonadiabatic effects originating from the coupled motions of electrons and nuclei are treated by the trajectory surface hopping algorithm. To improve the computational efficiency, nonadiabatic couplings between excited states within the TDDFTB method are derived and implemented using an analytical approach. Furthermore, the time-dependent nonadiabatic coupling scalars are calculated based on the overlap between molecular orbitals rather than the Slater determinants to speed up the simulations. In addition, the electronic decoherence scheme and a state reassigned unavoided crossings algorithm, which has been implemented in the NEXMD software, are used to improve the accuracy of the simulated dynamics and handle trivial unavoided crossings. Finally, the photoinduced nonadiabatic dynamics of a benzene molecule are simulated to demonstrate our implementation. The results for excited state NAMD simulations of benzene molecule based on TDDFTB method compare well to those obtained with numerically expensive time-dependent density functional theory. The proposed methodology provides an attractive theoretical simulation tool for predicting the photophysical and photochemical properties of complex materials.<\/jats:p>","DOI":"10.1063\/5.0100339","type":"journal-article","created":{"date-parts":[[2022,7,19]],"date-time":"2022-07-19T14:59:50Z","timestamp":1658242790000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":16,"title":["Nonadiabatic molecular dynamics simulations based on time-dependent density functional tight-binding method"],"prefix":"10.1063","volume":"157","author":[{"given":"Xiaoyan","family":"Wu","sequence":"first","affiliation":[{"name":"Shenzhen JL Computational Science and Applied Research Institute 1 , Longhua District, Shenzhen 518110, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shizheng","family":"Wen","sequence":"additional","affiliation":[{"name":"Jiangsu Province Key Laboratory of Modern Measurement Technology and Intelligent Systems, School of Physics and Electronic Electrical Engineering, Huaiyin Normal University 2 , 223300 Huaian, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Huajing","family":"Song","sequence":"additional","affiliation":[{"name":"Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory 3 , Los Alamos, New Mexico 87545, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Thomas","family":"Frauenheim","sequence":"additional","affiliation":[{"name":"Shenzhen JL Computational Science and Applied Research Institute 1 , Longhua District, Shenzhen 518110, China"},{"name":"Beijing Computational Science Research Center 4 , Haidian District, Beijing 100193, China"},{"name":"Bremen Center for Computational Materials Science, University of Bremen 5 , Am Fallturm 1, 28359 Bremen, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5547-3647","authenticated-orcid":false,"given":"Sergei","family":"Tretiak","sequence":"additional","affiliation":[{"name":"Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory 3 , Los Alamos, New Mexico 87545, USA"},{"name":"Center of Integrated Nanotechnologies, Los Alamos National Laboratory 6 , Los Alamos, New Mexico 87545, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3860-2934","authenticated-orcid":false,"given":"ChiYung","family":"Yam","sequence":"additional","affiliation":[{"name":"Shenzhen JL Computational Science and Applied Research Institute 1 , Longhua District, Shenzhen 518110, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8938-1927","authenticated-orcid":false,"given":"Yu","family":"Zhang","sequence":"additional","affiliation":[{"name":"Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory 3 , Los Alamos, New Mexico 87545, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2022,8,24]]},"reference":[{"key":"2023082400042114100_c1","doi-asserted-by":"publisher","first-page":"2215","DOI":"10.1021\/acs.chemrev.9b00447","volume":"120","year":"2020","journal-title":"Chem. 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