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The method is employed to calculate the optical properties of various Si nanocrystals (NCs). The calculated light absorption spectra of small Si NCs from TDDFTB were found to be comparable with many body perturbation methods utilizing planewave basis sets. For large Si NCs (more than a thousand atoms) that are beyond the reach of conventional approaches, the TDDFTB method is able to produce reasonable results that are consistent with prior experiments. We also employed the method to study the effects of surface chemistry on the optical properties of large Si NCs. We learned that the optical properties of Si NCs can be manipulated with small molecule passivations such as methyl, hydroxyl, amino, and fluorine. In general, the shifts and profiles in the absorption spectra can be tuned with suitably chosen passivants.<\/jats:p>","DOI":"10.1063\/1.4918588","type":"journal-article","created":{"date-parts":[[2015,4,17]],"date-time":"2015-04-17T18:04:21Z","timestamp":1429293861000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":11,"title":["Modeling optical properties of silicon clusters by first principles: From a few atoms to large nanocrystals"],"prefix":"10.1063","volume":"142","author":[{"given":"Argo","family":"Nurbawono","sequence":"first","affiliation":[{"name":"National University of Singapore 1 Department of Physics and the Centre for Advanced 2D Materials, , 2 Science Drive 3, Singapore"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3253-5491","authenticated-orcid":false,"given":"Shuanglong","family":"Liu","sequence":"additional","affiliation":[{"name":"National University of Singapore 1 Department of Physics and the Centre for Advanced 2D Materials, , 2 Science Drive 3, Singapore"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1581-5806","authenticated-orcid":false,"given":"Chun","family":"Zhang","sequence":"additional","affiliation":[{"name":"National University of Singapore 1 Department of Physics and the Centre for Advanced 2D Materials, , 2 Science Drive 3, Singapore"},{"name":"National University of Singapore 2 Department of Chemistry, , 3 Science Drive 3, Singapore"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2015,4,17]]},"reference":[{"key":"2023062615080941800_c1","doi-asserted-by":"publisher","first-page":"7260","DOI":"10.1103\/PhysRevB.58.7260","volume":"58","year":"1998","journal-title":"Phys. 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