Ab initio calculation of X-ray and related core-level spectroscopies: Green's function approaches
X-Ray and related spectroscopies are powerful probes of atomic, vibrational, and electronic structure. In order to unlock the full potential of such experimental techniques, accurate and efficient theoretical and computational approaches are essential. Here we review the status of a variety of first...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2022-06, Vol.24 (22), p.13461-13473 |
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| container_title | Physical chemistry chemical physics : PCCP |
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| creator | Kas, Joshua J Vila, Fernando D Tan, Tun S Rehr, John J |
| description | X-Ray and related spectroscopies are powerful probes of atomic, vibrational, and electronic structure. In order to unlock the full potential of such experimental techniques, accurate and efficient theoretical and computational approaches are essential. Here we review the status of a variety of first-principles and nearly first principles techniques for X-ray spectroscopies such as X-ray absorption, X-ray emission, and X-ray photoemission, with a focus on Green's function based methods. In particular, we describe the current state of multiple scattering Green's function techniques available in the FEFF10 code and cumulant Green's function techniques for including the effects of many-body electronic excitations. Illustrative examples are shown for a variety of materials and compared with other theoretical and experimental results. |
| doi_str_mv | 10.1039/d2cp01167k |
| format | Article |
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| ispartof | Physical chemistry chemical physics : PCCP, 2022-06, Vol.24 (22), p.13461-13473 |
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| language | eng |
| recordid | cdi_osti_scitechconnect_1870028 |
| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Electronic structure First principles Green's functions Photoelectric emission X ray absorption X-ray spectroscopy |
| title | Ab initio calculation of X-ray and related core-level spectroscopies: Green's function approaches |
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