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We implemented the LC term by the entrywise product for the effective utilization of the math kernel library. Test calculations of formaldehyde in explicit water molecules demonstrate the efficiency of the developed method. Furthermore, the DC-TD-LCDFTB method was applied to 2,2\u2032-bipyridine-3,3\u2032-diol (BP\u00ad(OH)2), which exhibits excited-state intramolecular proton transfer in polar solvents.<\/jats:p>","DOI":"10.1021\/acs.jctc.9b01268","type":"journal-article","created":{"date-parts":[[2020,2,19]],"date-time":"2020-02-19T17:22:30Z","timestamp":1582132950000},"page":"2369-2378","source":"Crossref","is-referenced-by-count":27,"title":["Large-Scale Molecular Dynamics Simulation for Ground\nand Excited States Based on Divide-and-Conquer Long-Range Corrected\nDensity-Functional Tight-Binding Method"],"prefix":"10.1021","volume":"16","author":[{"given":"Nana","family":"Komoto","sequence":"first","affiliation":[{"name":"Waseda University , , 3-4-1 Okubo , , ,","place":["Shinjuku-ku, Tokyo, Japan, 169-8555"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7489-5252","authenticated-orcid":true,"given":"Takeshi","family":"Yoshikawa","sequence":"additional","affiliation":[{"name":"Waseda University , , 3-4-1 Okubo , , ,","place":["Shinjuku-ku, Tokyo, Japan, 169-8555"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yoshifumi","family":"Nishimura","sequence":"additional","affiliation":[{"name":"Waseda University , , 3-4-1 Okubo , , ,","place":["Shinjuku-ku, Tokyo, Japan, 169-8555"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5646-2931","authenticated-orcid":true,"given":"Hiromi","family":"Nakai","sequence":"additional","affiliation":[{"name":"Waseda University , , 3-4-1 Okubo , , ,","place":["Shinjuku-ku, Tokyo, Japan, 169-8555"]},{"name":"Waseda University , , 3-4-1 Okubo , , ,","place":["Shinjuku-ku, Tokyo, Japan, 169-8555"]},{"name":"Kyoto University , , , ,","place":["Katsura, Kyoto, Japan, 615-8520"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2020,2,19]]},"reference":[{"key":"2026081721170811400_cit1","doi-asserted-by":"publisher","first-page":"10017","DOI":"10.1073\/pnas.0504598102","article-title":"Primary charge-recombination in an artificial photosynthetic reaction\ncenter","volume":"102","author":"Kobori","year":"2005","journal-title":"Proc. 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Theory Comput."},{"key":"2026081721170811400_cit34","doi-asserted-by":"publisher","first-page":"4801","DOI":"10.1021\/ct500489d","article-title":"Density-Functional Tight-Binding\nCombined with the Fragment Molecular Orbital Method","volume":"10","author":"Nishimoto","year":"2014","journal-title":"J. Chem. Theory Comput."},{"key":"2026081721170811400_cit35","doi-asserted-by":"publisher","first-page":"5034","DOI":"10.1021\/acs.jpclett.5b02490","article-title":"Large-Scale Quantum-Mechanical\nMolecular Dynamics Simulations Using Density-Functional Tight-Binding\nCombined with the Fragment Molecular Orbital Method","volume":"6","author":"Nishimoto","year":"2015","journal-title":"J. Phys. Chem. Lett."},{"key":"2026081721170811400_cit36","doi-asserted-by":"publisher","first-page":"90","DOI":"10.1016\/j.cplett.2015.07.022","article-title":"Third-order density-functional\ntight-binding\ncombined with the fragment molecular orbital method","volume":"636","author":"Nishimoto","year":"2015","journal-title":"Chem. Phys. Lett."},{"key":"2026081721170811400_cit37","doi-asserted-by":"publisher","first-page":"406","DOI":"10.1002\/jcc.24693","article-title":"Three-body expansion of the fragment\nmolecular orbital\nmethod combined with density-functional tight-binding","volume":"38","author":"Nishimoto","year":"2017","journal-title":"J. Comput. Chem."},{"key":"2026081721170811400_cit38","doi-asserted-by":"publisher","first-page":"064115","DOI":"10.1063\/1.5012935","article-title":"Adaptive frozen orbital treatment for the fragment\nmolecular orbital method combined with density-functional tight-binding","volume":"148","author":"Nishimoto","year":"2018","journal-title":"J. Chem. 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Comput.\nChem."},{"key":"2026081721170811400_cit47","doi-asserted-by":"publisher","first-page":"1417","DOI":"10.1021\/ct3010134","article-title":"A Variational\nLinear-Scaling Framework\nto Build Practical, Efficient Next-Generation Orbital-Based Quantum\nForce Fields","volume":"9","author":"Giese","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"2026081721170811400_cit48","doi-asserted-by":"publisher","first-page":"2706","DOI":"10.1002\/qua.22229","article-title":"Electronic temperature in divide-and-conquer\nelectronic structure calculation revisited: assessment and improvement\nof self-consistent field convergence","volume":"109","author":"Akama","year":"2009","journal-title":"Int. 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Jpn."},{"key":"2026081721170811400_cit53","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1021\/acs.jpca.7b10664","article-title":"Density-functional\ntight-binding molecular dynamics simulations of excess proton diffusion\nin ice Ih, Ice Ic, Ice III, and melted ice VI phases","volume":"122","author":"Sakti","year":"2018","journal-title":"J. Phys. Chem. A"},{"key":"2026081721170811400_cit54","doi-asserted-by":"publisher","first-page":"351","DOI":"10.1021\/acs.jctc.7b00855","article-title":"Rigorous pKa estimation\nof amine\nspecies using density-functional tight-binding-based metadynamics\nsimulations","volume":"14","author":"Sakti","year":"2018","journal-title":"J. Chem. Theory Comput."},{"key":"2026081721170811400_cit55","doi-asserted-by":"publisher","first-page":"2600","DOI":"10.1021\/acs.jpcb.7b10589","article-title":"Theoretical\nanalysis of carrier ion\ndiffusion in superconcentrated electrolyte solutions for sodium-ion\nbatteries","volume":"122","author":"Okoshi","year":"2018","journal-title":"J. Phys. Chem. B"},{"key":"2026081721170811400_cit56","doi-asserted-by":"publisher","first-page":"8024","DOI":"10.1002\/anie.201901573","article-title":"Reversible sodium metal\nelectrodes:\nIs fluorine an essential interphasial component?","volume":"58","author":"Doi","year":"2019","journal-title":"Angew. Chem., Int. Ed."},{"key":"2026081721170811400_cit57","doi-asserted-by":"publisher","first-page":"14202","DOI":"10.1002\/anie.201908830","article-title":"Sodium- and potassium-hydrate melts\ncontaining asymmetric imide anions for high-voltage aqueous batteries","volume":"58","author":"Zheng","year":"2019","journal-title":"Angew. Chem., Int. 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