abstracts[] |
{'sha1': 'de6c7b913167f6c62eba00a451e274eaba9f8609', 'content': 'We present an implementation of a time-dependent multiconfiguration\nself-consistent-field (TD-MCSCF) method [R. Anzaki et al., Phys. Chem. Chem.\nPhys. 19, 22008 (2017)] with the full configuration interaction expansion for\ncoupled electron-nuclear dynamics in diatomic molecules subject to a strong\nlaser field. In this method, the total wave function is expressed as a\nsuperposition of different configurations constructed from time-dependent\nelectronic Slater determinants and time-dependent orthonormal nuclear basis\nfunctions. The primitive basis functions of nuclei and electrons are strictly\nindependent of each other without invoking the Born-Oppenheimer approximation.\nOur implementation treats the electronic motion in its full dimensionality on\ncurvilinear coordinates, while the nuclear wave function is propagated on a\none-dimensional stretching coordinate with rotational nuclear motion neglected.\nWe apply the present implementation to high-harmonic generation and\ndissociative ionization of a hydrogen molecule and discuss the role of\nelectron-nuclear correlation.', 'mimetype': 'text/plain', 'lang': 'en'}
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contribs[] |
{'index': 0, 'creator_id': None, 'creator': None, 'raw_name': 'Yang Li', 'given_name': None, 'surname': None, 'role': 'author', 'raw_affiliation': None, 'extra': None}
{'index': 1, 'creator_id': None, 'creator': None, 'raw_name': 'Takeshi Sato', 'given_name': None, 'surname': None, 'role': 'author', 'raw_affiliation': None, 'extra': None}
{'index': 2, 'creator_id': None, 'creator': None, 'raw_name': 'Kenichi L. Ishikawa', 'given_name': None, 'surname': None, 'role': 'author', 'raw_affiliation': None, 'extra': None}
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{'doi': None, 'wikidata_qid': None, 'isbn13': None, 'pmid': None, 'pmcid': None, 'core': None, 'arxiv': '2106.14777v1', 'jstor': None, 'ark': None, 'mag': None, 'doaj': None, 'dblp': None, 'oai': None, 'hdl': None}
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[]
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en
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CC-BY
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[]
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release_date |
2021-06-28
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release_stage |
submitted
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release_type |
article
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release_year |
2021
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subtitle |
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title |
Implementation of a time-dependent multiconfiguration self-consistent-field method for coupled electron-nuclear dynamics in diatomic molecules driven by intense laser pulses
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v1
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[]
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wf7x6xnfabdbxegbel4ufxen2m
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