{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,7,30]],"date-time":"2025-07-30T15:09:28Z","timestamp":1753888168091,"version":"3.41.2"},"reference-count":48,"publisher":"AIP Publishing","issue":"1","license":[{"start":{"date-parts":[[2021,1,2]],"date-time":"2021-01-02T00:00:00Z","timestamp":1609545600000},"content-version":"am","delay-in-days":366,"URL":"https:\/\/publishing.aip.org\/authors\/rights-and-permissions"}],"funder":[{"DOI":"10.13039\/100000015","name":"U.S. Department of Energy","doi-asserted-by":"crossref","award":["DE-AC06-76RLO-1830","DE-AC05-00OR22725"],"award-info":[{"award-number":["DE-AC06-76RLO-1830","DE-AC05-00OR22725"]}],"id":[{"id":"10.13039\/100000015","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2020,1,7]]},"abstract":"<jats:p>Accurate description of the ionization process in DNA is crucial to the understanding of the DNA damage under exposure to ionizing radiation and the exploration of the potential application of DNA strands in nanoelectronics. In this work, by employing our recently developed Green\u2019s function coupled-cluster library on supercomputing facilities, we have studied the spectral functions of several guanine\u2013cytosine (G\u2013C) base pair structures ([G\u2013C]n, n = 1\u20133) for the first time in a relatively broad near-valence regime ([\u221225.0, \u22125.0] eV) in the coupled-cluster with singles and doubles level. Our focus is to give a preliminary many-body coupled-cluster understanding and guideline of the vertical ionization energy (VIE), spectral profile, and ionization feature changes of these systems as the system size expands in this near-valence regime. The results show that, as the system size expands, even though the lowest VIEs keep decreasing, the changes of spectral function profile and the relative peak positions get unexpectedly smaller. Further analysis of the ionized states associated with the most intensive peak in the spectral functions reveals non-negligible |2h, 1p\u27e9\u2019s in the ionized wave functions of the considered G\u2013C base pair systems. The leading |2h, 1p\u27e9\u2019s associated with the main ionizations from the cytosine part of the G\u2013C base pairs feature a transition from the intra-base-pair cytosine \u03c0 \u2192 \u03c0* excitation to the inter-base-pair electron excitation as the size of G\u2013C base pairs expands, which also indicates the minimum quantum region in the many-body calculations of DNA systems.<\/jats:p>","DOI":"10.1063\/1.5138658","type":"journal-article","created":{"date-parts":[[2020,1,2]],"date-time":"2020-01-02T14:05:52Z","timestamp":1577973952000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":7,"title":["Green\u2019s function coupled cluster simulation of the near-valence ionizations of DNA-fragments"],"prefix":"10.1063","volume":"152","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4226-7294","authenticated-orcid":false,"given":"Bo","family":"Peng","sequence":"first","affiliation":[{"name":"Advanced Computing, Mathematics, and Data Division, Battelle, Pacific Northwest National Laboratory 1 , K8-91, P.O. Box 999, Richland, Washington 99352, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6357-785X","authenticated-orcid":false,"given":"Karol","family":"Kowalski","sequence":"additional","affiliation":[{"name":"William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory 2 , K8-91, P.O. Box 999, Richland, Washington 99352, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ajay","family":"Panyala","sequence":"additional","affiliation":[{"name":"High Performance Computing, Battelle, Pacific Northwest National Laboratory 3 , K8-91, P.O. Box 999, Richland, Washington 99352, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sriram","family":"Krishnamoorthy","sequence":"additional","affiliation":[{"name":"High Performance Computing, Battelle, Pacific Northwest National Laboratory 3 , K8-91, P.O. 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