Channel-specific core-valence projectors for determining partial Auger decay widths

References

• B.K. Agarwal, X-ray Spectroscopy: An Introduction (Springer, Berlin/Heidelberg/New York, 2013).
   Google Scholar
• T.-C. Jagau, Chem. Comm. 58, 5205–5224 (2022). doi:10.1039/D1CC07090H
   PubMed Web of Science ®Google Scholar
• L.S. Cederbaum, W. Domcke and J. Schirmer, Phys. Rev. A 22, 206–222 (1980). doi:10.1103/PhysRevA.22.206
   Web of Science ®Google Scholar
• J. Wenzel, M. Wormit and A. Dreuw, J. Comput. Chem. 35, 1900 (2014). doi:10.1002/jcc.v35.26
   PubMed Web of Science ®Google Scholar
• J. Wenzel, M. Wormit and A. Dreuw, J. Chem. Theory Comput. 10, 4583 (2014). doi:10.1021/ct5006888
   PubMed Web of Science ®Google Scholar
• X. Zheng and L. Cheng, J. Chem. Theory Comput. 15, 4945–4955 (2019). doi:10.1021/acs.jctc.9b00568
   PubMed Web of Science ®Google Scholar
• S. Coriani and H. Koch, J. Chem. Phys. 143, 181103 (2015). doi:10.1063/1.4935712
   PubMed Web of Science ®Google Scholar
• M.L. Vidal, X. Feng, E. Epifanovsky, A.I. Krylov and S. Coriani, J. Chem. Theory Comput. 15, 3117–3133 (2019). doi:10.1021/acs.jctc.9b00039
   PubMed Web of Science ®Google Scholar
• J. Liu, D. Matthews, S. Coriani and L. Cheng, J. Chem. Theory Comput. 15, 1642–1651 (2019). doi:10.1021/acs.jctc.8b01160
   PubMed Web of Science ®Google Scholar
• J. Tennyson, Phys. Rep. 491, 29–76 (2010). doi:10.1016/j.physrep.2010.02.001
   Web of Science ®Google Scholar
• T.W. Gorczyca, Phys. Rev. A 61, 024702 (2000). doi:10.1103/PhysRevA.61.024702
   Web of Science ®Google Scholar
• J. García, T.R. Kallman, M. Witthoeft, E. Behar, C. Mendoza, P. Palmeri, P. Quinet, M.A. Bautista and M. Klapisch, Astrophys. J. Suppl. S. 185, 477–485 (2009). doi:10.1088/0067-0049/185/2/477
   Web of Science ®Google Scholar
• U. Fano, Phys. Rev. 124, 1866–1878 (1961). doi:10.1103/PhysRev.124.1866
   Web of Science ®Google Scholar
• H. Feshbach, Ann. Phys. (N.Y.) 19, 287–313 (1962). doi:10.1016/0003-4916(62)90221-X
   Web of Science ®Google Scholar
• P.W. Langhoff and C.T. Corcoran, J. Chem. Phys. 61, 146–159 (1974). doi:10.1063/1.1681616
   Web of Science ®Google Scholar
• V. Carravetta and H. Ågren, Phys. Rev. A 35, 1022–1032 (1987). doi:10.1103/PhysRevA.35.1022
   Web of Science ®Google Scholar
• V. Averbukh and L.S. Cederbaum, J. Chem. Phys. 123, 204107 (2005). doi:10.1063/1.2126976
   PubMed Web of Science ®Google Scholar
• P. Kolorenč and V. Averbukh, J. Chem. Phys. 152, 214107 (2020). doi:10.1063/5.0007912
   PubMed Web of Science ®Google Scholar
• P. Kolorenc and V. Averbukh, J. Chem. Phys. 135, 134314 (2011). doi:10.1063/1.3646204
   PubMed Web of Science ®Google Scholar
• F.O. Ellison, J. Chem. Phys. 61, 507 (1974). doi:10.1063/1.1681925
   Web of Science ®Google Scholar
• R. Colle, S. Simonucci and T.O. Woodruff, Phys. Rev. A 38, 694 (1988). doi:10.1103/PhysRevA.38.694
   Web of Science ®Google Scholar
• K. Zähringer, H.-D. Meyer and L.S. Cederbaum, Phys. Rev. A 45, 5643–5652 (1992). doi:10.1103/PhysRevA.46.5643
   Web of Science ®Google Scholar
• V.G. Yarzhemsky and A. Sgamellotti, J. Electron. Spectrosc. Relat. Phenom. 125, 13–24 (2002). doi:10.1016/S0368-2048(02)00042-7
   Web of Science ®Google Scholar
• L. Inhester, C.F. Burmeister, G. Groenhof and H. Grubmüller, J. Chem. Phys. 136, 144304 (2012). doi:10.1063/1.3700233
   PubMed Web of Science ®Google Scholar
• W. Skomorowski and A.I. Krylov, J. Chem. Phys. 154, 084124 (2021). doi:10.1063/5.0036976
   PubMed Web of Science ®Google Scholar
• W. Skomorowski and A.I. Krylov, J. Chem. Phys. 154, 084125 (2021). doi:10.1063/5.0036977
   PubMed Web of Science ®Google Scholar
• N. Moiseyev, Non-Hermitian Quantum Mechanics (Cambridge University Press, Cambridge, 2011).
   Google Scholar
• T.-C. Jagau, K.B. Bravaya and A.I. Krylov, Annu. Rev. Phys. Chem. 68, 525–553 (2017). doi:10.1146/physchem.2017.68.issue-1
   PubMed Web of Science ®Google Scholar
• F. Matz and T.-C. Jagau, J. Chem. Phys. 156, 114117 (2022). doi:10.1063/5.0075646
   PubMed Web of Science ®Google Scholar
• J. Aguilar and J.-M. Combes, Commun. Matz. Phys. 22, 269–279 (1971). doi:10.1007/BF01877510
   Web of Science ®Google Scholar
• E. Balslev and J.-M. Combes, Commun. Matz. Phys. 22, 280–294 (1971). doi:10.1007/BF01877511
   Web of Science ®Google Scholar
• C.W. McCurdy and T.N. Rescigno, Phys. Rev. Lett. 41, 1364–1368 (1978). doi:10.1103/PhysRevLett.41.1364
   Web of Science ®Google Scholar
• N. Moiseyev and C. Corcoran, Phys. Rev. A 20, 814–817 (1979). doi:10.1103/PhysRevA.20.814
   Web of Science ®Google Scholar
• L.S. Cederbaum, J. Zobeley and F. Tarantelli, Phys. Rev. Lett. 79, 4778–4781 (1997). doi:10.1103/PhysRevLett.79.4778
   Web of Science ®Google Scholar
• J. Zobeley, R. Santra and L.S. Cederbaum, J. Chem. Phys. 115, 5076–5088 (2001). doi:10.1063/1.1395555
   Web of Science ®Google Scholar
• A.F. White, M. Head-Gordon and C.W. McCurdy, J. Chem. Phys. 142, 054103 (2015). doi:10.1063/1.4906940
   PubMed Web of Science ®Google Scholar
• E. Brändas and P. Froelich, Phys. Rev. A 16, 2207–2210 (1977). doi:10.1103/PhysRevA.16.2207
   Web of Science ®Google Scholar
• N. Moiseyev, P.R. Certain and F. Weinhold, Mol. Phys. 36, 1613–1630 (1978). doi:10.1080/00268977800102631
   Web of Science ®Google Scholar
• J. Čižek, J. Chem. Phys. 45, 4256–4266 (1966). doi:10.1063/1.1727484
   Web of Science ®Google Scholar
• J. Čižek, Adv. Chem. Phys. 14, 35–89 (1969). doi: 10.1002/9780470143599.ch2
   Google Scholar
• I. Shavitt and R.J. Bartlett, Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory (Cambridge University Press, Cambridge, 2009).
   Google Scholar
• J.F. Stanton and R.J. Bartlett, J. Chem. Phys. 98, 7029–7039 (1993). doi:10.1063/1.464746
   Web of Science ®Google Scholar
• M. Nooijen and J.G. Snijders, Int. J. Quantum Chem. 48, 15–48 (1993). doi:10.1002/(ISSN)1097-461X
   Web of Science ®Google Scholar
• S. Bauch and M. Bonitz, Phys. Rev. A 85, 053416 (2012). doi:10.1103/PhysRevA.85.053416
   Web of Science ®Google Scholar
• E. Pisanty and M. Ivanov, Phys. Rev. A 89, 043416 (2014). doi:10.1103/PhysRevA.89.043416
   Web of Science ®Google Scholar
• T. Driver, E.G. Champenois, J.P. Cryan, S. Li, A. Marinelli, P. Rosenberger, M.F. Kling, L. Ortmann and A. Landsman, Attosecond electron correlation and molecular resonance in K-shell photoexcitation of nitric oxide. APS Division of Atomic and Molecular Physics Meeting 2020.
   Google Scholar
• J. Del Bene, R. Ditchfield and J.A. Pople, J. Chem. Phys. 55, 2236–2241 (1971). doi:10.1063/1.1676398
   Web of Science ®Google Scholar
• A. Dreuw and M. Head-Gordon, Chem. Rev. 105, 4009–4037 (2005). doi:10.1021/cr0505627
   PubMed Web of Science ®Google Scholar
• E. Epifanovsky, A.T.B. Gilbert, X. Feng, J. Lee, Y. Mao, N. Mardirossian, P. Pokhilko, A.F. White, M.P. Coons, A.L. Dempwolff, Z. Gan, D. Hait, P.R. Horn, L.D. Jacobson, I. Kaliman, J. Kussmann, A.W. Lange, K.U. Lao, D.S. Levine, J. Liu, S.C. McKenzie, A.F. Morrison, K.D. Nanda, F. Plasser, D.R. Rehn, M.L. Vidal, Z.-Q. You, Y. Zhu, B. Alam, B.J. Albrecht, A. Aldossary, E. Alguire, J.H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y.A. Bernard, E.J. Berquist, H.G.A. Burton, A. Carreras, K. Carter-Fenk, R. Chakraborty, A.D. Chien, K.D. Closser, V. Cofer-Shabica, S. Dasgupta, M. de Wergifosse, J. Deng, M. Diedenhofen, H. Do, S. Ehlert, P.-T. Fang, S. Fatehi, Q. Feng, T. Friedhoff, J. Gayvert, Q. Ge, G. Gidofalvi, M. Goldey, J. Gomes, C.E. González-Espinoza, S. Gulania, A.O. Gunina, M.W.D. Hanson-Heine, P.H.P. Harbach, A. Hauser, M.F. Herbst, M.H. Vera, M. Hodecker, Z.C. Holden, S. Houck, X. Huang, K. Hui, B.C. Huynh, M. Ivanov, A. Jász, H. Ji, H. Jiang, B. Kaduk, S. Kähler, K. Khistyaev, J. Kim, G. Kis, P. Klunzinger, D. Kosenkov, C.M. Krauter, K. Kue, A. Kunitsa, T. Kus, I. Ladjánszki, A. Landau, K.V. Lawler, D. Lefrancois, S. Lehtola, R.R. Li, Y.-P. Li, J. Liang, M. Liebenthal, H.-H. Lin, Y.-S. Lin, F. Liu, K.-Y. Liu, M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S.F. Manzer, T. Markovich, S. Mason, S.A. Maurer, P.F. McLaughlin, M.F.S.J. Menger, J.-M. Mewes, S.A. Mewes, P. Morgante, J.W. Mullinax, K.J. Oosterbaan, G. Paran, A.C. Paul, S.K. Paul, F. Pavošević, Z. Pei, S. Prager, E.I. Proynov, A. Rák, E. Ramos-Cordoba, B. Rana, A.E. Rask, A. Rettig, R.M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, N. Sergueev, S.M. Sharada, W. Skomorowski, D.W. Small, C.J. Stein, Y.-C. Su, E.J. Sundstrom, Z. Tao, J. Thirman, G.J. Tornai, T. Tsuchimochi, N.M. Tubman, S.P. Veccham, O. Vydrov, J. Wenzel, J. Witte, A. Yamada, K. Yao, S. Yeganeh, S.R. Yost, A. Zech, I.Y. Zhang, X. Zhang, Y. Zhang, D. Zuev, A. Aspuru-Guzik, A.T. Bell, N.A. Besley, K.B. Bravaya, B.R. Brooks, D. Casanova, J.-D. Chai, S. Coriani, C.J. Cramer, G. Cserey, A.E. DePrince, R.A. DiStasio, A. Dreuw, B.D. Dunietz, T.R. Furlani, W.A. Goddard, S. Hammes-Schiffer, T. Head-Gordon, W.J. Hehre, C.-P. Hsu, T.-C. Jagau, Y. Jung, A. Klamt, J. Kong, D.S. Lambrecht, W. Liang, N.J. Mayhall, C.W. McCurdy, J.B. Neaton, C. Ochsenfeld, J.A. Parkhill, R. Peverati, V.A. Rassolov, Y. Shao, L.V. Slipchenko, T. Stauch, R.P. Steele, J.E. Subotnik, A.J.W. Thom, A. Tkatchenko, D.G. Truhlar, T.V. Voorhis, T.A. Wesolowski, K.B. Whaley, H.L. Woodcock, P.M. Zimmerman, S. Faraji, P.M.W. Gill, M. Head-Gordon, J.M. Herbert and A.I. Krylov, J. Chem. Phys. 155, 084801 (2021). doi:10.1063/5.0055522
   PubMed Web of Science ®Google Scholar
• K.B. Bravaya, D. Zuev, E. Epifanovsky and A.I. Krylov, J. Chem. Phys. 138, 124106 (2013). doi:10.1063/1.4795750
   PubMed Web of Science ®Google Scholar
• D. Zuev, T.-C. Jagau, K.B. Bravaya, E. Epifanovsky, Y. Shao, E. Sundstrom, M. Head-Gordon and A.I. Krylov, J. Chem. Phys. 141, 024102 (2014). doi:10.1063/1.4885056
   PubMed Web of Science ®Google Scholar
• A.F. White, C.W. McCurdy and M. Head-Gordon, J. Chem. Phys. 143, 074103 (2015). doi:10.1063/1.4928529
   PubMed Web of Science ®Google Scholar
• A.F. White, E. Epifanovsky, C.W. McCurdy and M. Head-Gordon, J. Chem. Phys. 146, 234107 (2017). doi:10.1063/1.4986950
   PubMed Web of Science ®Google Scholar
• A.T.B Gilbert, N.A. Besley and P.M.W. Gill, J. Phys. Chem. A 112, 13164–13171 (2008). doi:10.1021/jp801738f
   PubMed Web of Science ®Google Scholar
• L. Inhester, C.F. Burmeister, G. Groenhof and H. Grubmüller, J. Chem. Phys. 141, 069904 (2014). doi:10.1063/1.4892982
   Web of Science ®Google Scholar
• A. Müller, D. Bernhardt, J. Hellhund, K. Holste, A.L.D. Kilcoyne, S. Klumpp, M. Martins, S. Ricz, J. Seltmann, J. Viefhaus and S. Schippers, Astrophys. J. 836, 166 (2017). doi:10.3847/1538-4357/836/2/166
   Web of Science ®Google Scholar
• R. Sankari, M. Ehara, H. Nakatsuji, Y. Senba, K. Hosokawa, H Yoshida, A. De Fanis, Y. Tamenori, S. Aksela and K. Ueda, Chem. Phys. Lett. 380, 647–653 (2003). doi:10.1016/j.cplett.2003.08.108
   Web of Science ®Google Scholar
• X.T. Carroll, N. Berrah, J. Bozek, J. Hahne, E. Kukk, L.J. Saethre and T.D. Thomas, Phys. Rev. A59, 3386–3393 (1999). doi:10.1103/PhysRevA.59.3386
   Web of Science ®Google Scholar
• L. Asplund, U. Gelius, S. Hedman, K. Helenelund, K. Siegbahn and P.E.M. Siegbahn, J. Phys. B 18, 1569–1579 (1985). doi:10.1088/0022-3700/18/8/014
   Web of Science ®Google Scholar
• P.A. Heimann, L.J. Medhurst, M.R.F. Siggel, D.A. Shirley, C.T. Chen, Y. Ma and F. Sette, Chem. Phys. Lett. 183, 234–238 (1991). doi:10.1016/0009-2614(91)80056-4
   Web of Science ®Google Scholar
• H.M. Köppe, B.S. Itchkawitz, A.L.D. Kilcoyne, J. Feldhaus, B. Kempgens, A. Kivimäki, M. Neeb and A.M. Bradshaw, Phys. Rev. A 53, 4120–4126 (1996). doi:10.1103/PhysRevA.53.4120
   PubMed Web of Science ®Google Scholar
• E.J. McGuire, Phys. Rev. 185, 1–6 (1969). doi:10.1103/PhysRev.185.1
   Web of Science ®Google Scholar
• M.F. Hasoglu, D. Nikolic, T.W. Gorczyca, S.T. Manson, M.H. Chen and N.R. Badnell, Phys. Rev. A78, 032509 (2008). doi:10.1103/PhysRevA.78.032509
   Web of Science ®Google Scholar
• T. Jahnke, U. Hergenhahn, B. Winter, R. Dörner, U. Frühling, P.V. Demekhin, K. Gokhberg, L.S. Cederbaum, A. Ehresmann, A. Knie and A. Dreuw, Chem. Rev. 120, 11295–11369 (2020). doi:10.1021/acs.chemrev.0c00106
   PubMed Web of Science ®Google Scholar