{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,23]],"date-time":"2026-08-23T18:01:56Z","timestamp":1787508116559,"version":"build-2736575974"},"reference-count":81,"publisher":"AIP Publishing","issue":"9","funder":[{"DOI":"10.13039\/501100000781","name":"European Research Council","doi-asserted-by":"publisher","award":["227597"],"award-info":[{"award-number":["227597"]}],"id":[{"id":"10.13039\/501100000781","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000781","name":"European Research Council","doi-asserted-by":"publisher","award":["FP7\/2007-2013"],"award-info":[{"award-number":["FP7\/2007-2013"]}],"id":[{"id":"10.13039\/501100000781","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["PHQL_P21289"],"award-info":[{"award-number":["PHQL_P21289"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2011,3,7]]},"abstract":"<jats:p>Electronically excited states of atoms and molecules in an environment may decay in interatomic processes by transferring excess energy to neighboring species and ionizing them. The corresponding interatomic decay width is the most important characteristic of the decay allowing to calculate its efficiency and the final states\u2019 distribution. In this paper we present calculations of interatomic widths by the Fano\u2013Stieltjes method applied to Lanczos pseudospectra, which has been previously shown to provide accurate autoionization widths in atoms and molecules. The use of Lanczos pseudospectra allows one to avoid the full diagonalization bottleneck and makes the method applicable to larger systems. We apply the present method to the calculation of interatomic decay widths in NeMg, NeAr and HCN\u00b7Mgn, n = 1, 2 clusters. The results are compared with widths obtained analytically and by other ab initio methods where available.<\/jats:p>","DOI":"10.1063\/1.3558739","type":"journal-article","created":{"date-parts":[[2011,3,4]],"date-time":"2011-03-04T11:37:27Z","timestamp":1299238647000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":35,"title":["<i>Ab initio<\/i>\n                    interatomic decay widths of excited states by applying Stieltjes imaging to Lanczos pseudospectra"],"prefix":"10.1063","volume":"134","author":[{"given":"S.","family":"Kopelke","sequence":"first","affiliation":[{"name":"Universit\u00e4t Heidelberg 1 Theoretische Chemie, Physikalisch-Chemisches Institut, , Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"K.","family":"Gokhberg","sequence":"additional","affiliation":[{"name":"Universit\u00e4t Heidelberg 1 Theoretische Chemie, Physikalisch-Chemisches Institut, , Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"V.","family":"Averbukh","sequence":"additional","affiliation":[{"name":"Imperial College London 2 Department of Physics, , South Kensington Campus, London SW7 2AZ, United Kingdom"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"F.","family":"Tarantelli","sequence":"additional","affiliation":[{"name":"Universit\u00e0 degli Studi di Perugia 3 Dipartimento di Chimica, and CNR I.S.T.M., Via Elce di Sotto 8, 06123 Perugia, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"L. S.","family":"Cederbaum","sequence":"additional","affiliation":[{"name":"Universit\u00e4t Heidelberg 1 Theoretische Chemie, Physikalisch-Chemisches Institut, , Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2011,3,3]]},"reference":[{"key":"2023062701013571500_c1","doi-asserted-by":"publisher","first-page":"4778","DOI":"10.1103\/PhysRevLett.79.4778","volume":"79","year":"1997","journal-title":"Phys. Rev. Lett."},{"key":"2023062701013571500_c2","doi-asserted-by":"publisher","first-page":"203401","DOI":"10.1103\/PhysRevLett.90.203401","volume":"90","year":"2003","journal-title":"Phys. Rev. Lett."},{"key":"2023062701013571500_c3","doi-asserted-by":"publisher","first-page":"163401","DOI":"10.1103\/PhysRevLett.93.163401","volume":"93","year":"2004","journal-title":"Phys. Rev. Lett."},{"key":"2023062701013571500_c4","doi-asserted-by":"publisher","first-page":"173401","DOI":"10.1103\/PhysRevLett.93.173401","volume":"93","year":"2004","journal-title":"Phys. Rev. Lett."},{"key":"2023062701013571500_c5","doi-asserted-by":"publisher","first-page":"241102","DOI":"10.1063\/1.1937395","volume":"122","year":"2005","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c6","doi-asserted-by":"publisher","first-page":"243401","DOI":"10.1103\/PhysRevLett.97.243401","volume":"97","year":"2006","journal-title":"Phys. Rev. Lett."},{"key":"2023062701013571500_c7","doi-asserted-by":"publisher","first-page":"243402","DOI":"10.1103\/PhysRevLett.96.243402","volume":"96","year":"2006","journal-title":"Phys. Rev. Lett."},{"key":"2023062701013571500_c8","doi-asserted-by":"publisher","first-page":"153401","DOI":"10.1103\/PhysRevLett.99.153401","volume":"99","year":"2007","journal-title":"Phys. Rev. Lett."},{"key":"2023062701013571500_c9","doi-asserted-by":"publisher","first-page":"139","DOI":"10.1038\/nphys1498","volume":"6","year":"2010","journal-title":"Nat. Phys."},{"key":"2023062701013571500_c10","doi-asserted-by":"publisher","first-page":"143","DOI":"10.1038\/nphys1500","volume":"6","year":"2010","journal-title":"Nat. Phys."},{"key":"2023062701013571500_c11","doi-asserted-by":"publisher","first-page":"4490","DOI":"10.1103\/PhysRevLett.85.4490","volume":"85","year":"2000","journal-title":"Phys. Rev. Lett."},{"key":"2023062701013571500_c12","doi-asserted-by":"publisher","first-page":"245104","DOI":"10.1103\/PhysRevB.64.245104","volume":"64","year":"2001","journal-title":"Phys. Rev. B"},{"key":"2023062701013571500_c13","doi-asserted-by":"publisher","first-page":"153401","DOI":"10.1103\/PhysRevLett.90.153401","volume":"90","year":"2003","journal-title":"Phys. Rev. Lett."},{"key":"2023062701013571500_c14","doi-asserted-by":"publisher","first-page":"263002","DOI":"10.1103\/PhysRevLett.93.263002","volume":"93","year":"2004","journal-title":"Phys. Rev. Lett."},{"key":"2023062701013571500_c15","doi-asserted-by":"publisher","first-page":"8393","DOI":"10.1063\/1.1794654","volume":"121","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c16","doi-asserted-by":"publisher","first-page":"144315","DOI":"10.1063\/1.2187472","volume":"124","year":"2006","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c17","doi-asserted-by":"publisher","first-page":"228","DOI":"10.1209\/epl\/i2005-10227-7","volume":"72","year":"2005","journal-title":"Europhys. Lett."},{"key":"2023062701013571500_c18","doi-asserted-by":"publisher","first-page":"013417","DOI":"10.1103\/PhysRevA.81.013417","volume":"81","year":"2010","journal-title":"Phys. Rev. A"},{"key":"2023062701013571500_c19","doi-asserted-by":"publisher","first-page":"508","DOI":"10.1038\/nphys1685","volume":"6","year":"2010","journal-title":"Nat. Phys."},{"key":"2023062701013571500_c20","doi-asserted-by":"publisher","first-page":"9691","DOI":"10.1063\/1.464348","volume":"98","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c21","doi-asserted-by":"publisher","first-page":"215","DOI":"10.1007\/s004600050086","volume":"38","year":"1996","journal-title":"Z. Phys. D: At., Mol. Clusters"},{"key":"2023062701013571500_c22","doi-asserted-by":"publisher","first-page":"2092","DOI":"10.1063\/1.1531996","volume":"118","year":"2003","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c23","doi-asserted-by":"publisher","first-page":"013422","DOI":"10.1103\/PhysRevA.82.013422","volume":"82","year":"2010","journal-title":"Phys. Rev. A"},{"key":"2023062701013571500_c24","doi-asserted-by":"publisher","first-page":"4593","DOI":"10.1088\/0953-4075\/26\/23\/021","volume":"26","year":"1993","journal-title":"J. Phys. B"},{"key":"2023062701013571500_c25","doi-asserted-by":"publisher","first-page":"2279","DOI":"10.1088\/0953-4075\/31\/10\/016","volume":"31","year":"1998","journal-title":"J. Phys. B"},{"key":"2023062701013571500_c26","doi-asserted-by":"publisher","first-page":"357","DOI":"10.1016\/j.physrep.2004.03.002","volume":"395","year":"2004","journal-title":"Phys. Rep."},{"key":"2023062701013571500_c27","doi-asserted-by":"publisher","first-page":"164110","DOI":"10.1063\/1.2723117","volume":"126","year":"2007","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c28","doi-asserted-by":"publisher","first-page":"6188","DOI":"10.1063\/1.1557452","volume":"118","year":"2003","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c29","doi-asserted-by":"publisher","first-page":"204110","DOI":"10.1063\/1.2130338","volume":"123","year":"2005","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c30","doi-asserted-by":"publisher","first-page":"4107","DOI":"10.1088\/0953-4075\/31\/18\/009","volume":"31","year":"1998","journal-title":"J. Phys. B"},{"key":"2023062701013571500_c31","doi-asserted-by":"publisher","first-page":"1866","DOI":"10.1103\/PhysRev.124.1866","volume":"124","year":"1961","journal-title":"Phys. Rev."},{"key":"2023062701013571500_c32","doi-asserted-by":"publisher","first-page":"357","DOI":"10.1016\/0003-4916(58)90007-1","volume":"5","year":"1958","journal-title":"Ann. Phys."},{"key":"2023062701013571500_c33","doi-asserted-by":"publisher","first-page":"1575","DOI":"10.1088\/0022-3700\/11\/9\/011","volume":"11","year":"1978","journal-title":"J. Phys. B"},{"key":"2023062701013571500_c34","doi-asserted-by":"publisher","first-page":"1589","DOI":"10.1088\/0022-3700\/11\/9\/012","volume":"11","year":"1978","journal-title":"J. Phys. B"},{"key":"2023062701013571500_c35","volume-title":"Modern Quantum Mechanics","year":"1994"},{"key":"2023062701013571500_c36","doi-asserted-by":"publisher","first-page":"053401","DOI":"10.1103\/PhysRevLett.96.053401","volume":"96","year":"2006","journal-title":"Phys. Rev. Lett."},{"key":"2023062701013571500_c37","doi-asserted-by":"publisher","first-page":"144103","DOI":"10.1063\/1.3109988","volume":"130","year":"2009","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c38","doi-asserted-by":"publisher","first-page":"204107","DOI":"10.1063\/1.2126976","volume":"123","year":"2005","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c39","doi-asserted-by":"publisher","first-page":"385","DOI":"10.1080\/00268978600102141","volume":"59","year":"1986","journal-title":"Mol. Phys."},{"key":"2023062701013571500_c40","doi-asserted-by":"publisher","first-page":"60","DOI":"10.1016\/0009-2614(73)80534-2","volume":"22","year":"1973","journal-title":"Chem. Phys. Lett."},{"key":"2023062701013571500_c41","doi-asserted-by":"publisher","first-page":"1042","DOI":"10.1103\/PhysRevA.14.1042","volume":"14","year":"1976","journal-title":"Phys. Rev. A"},{"key":"2023062701013571500_c42","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-4684-6988-2","volume-title":"Electron-Molecule and Photon-Molecule Collisions","author":"Rescigno","year":"1979"},{"key":"2023062701013571500_c43","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-4684-6988-2","volume-title":"Electron-Molecule and Photon-Molecule Collisions","author":"Rescigno","year":"1979"},{"key":"2023062701013571500_c44","doi-asserted-by":"publisher","first-page":"L259","DOI":"10.1088\/0022-3700\/11\/8\/001","volume":"11","year":"1978","journal-title":"J. Phys B"},{"key":"2023062701013571500_c45","doi-asserted-by":"publisher","first-page":"918","DOI":"10.1103\/PhysRevLett.46.918","volume":"46","year":"1981","journal-title":"Phys. Rev. Lett."},{"key":"2023062701013571500_c46","doi-asserted-by":"publisher","first-page":"1039","DOI":"10.1103\/PhysRevA.33.1039","volume":"33","year":"1986","journal-title":"Phys. Rev. A"},{"key":"2023062701013571500_c47","doi-asserted-by":"publisher","first-page":"154107","DOI":"10.1063\/1.2721534","volume":"126","year":"2007","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c48","doi-asserted-by":"publisher","first-page":"024106","DOI":"10.1063\/1.3523982","volume":"134","year":"2011","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c49","doi-asserted-by":"publisher","first-page":"1065","DOI":"10.1103\/PhysRevA.14.1065","volume":"14","year":"1976","journal-title":"Phys. Rev. A"},{"key":"2023062701013571500_c50","doi-asserted-by":"publisher","first-page":"10","DOI":"10.1007\/BF02768801","volume":"38","year":"1997","journal-title":"J. Struct. Chem."},{"key":"2023062701013571500_c51","doi-asserted-by":"publisher","first-page":"3810","DOI":"10.1103\/PhysRevA.47.3810","volume":"47","year":"1993","journal-title":"Phys. Rev. A"},{"key":"2023062701013571500_c52","doi-asserted-by":"publisher","first-page":"141","DOI":"10.1016\/0301-0104(93)80057-G","volume":"174","year":"1993","journal-title":"Chem. Phys."},{"key":"2023062701013571500_c53","doi-asserted-by":"publisher","first-page":"064104","DOI":"10.1063\/1.3073821","volume":"130","year":"2009","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c54","volume-title":"The Symmetric Eigenvalue Problem","year":"1980"},{"key":"2023062701013571500_c55a","doi-asserted-by":"publisher","first-page":"1237","DOI":"10.1103\/PhysRevA.28.1237","volume":"28","year":"1983","journal-title":"Phys. Rev. A"},{"key":"2023062701013571500_c55b","doi-asserted-by":"crossref","DOI":"10.1002\/0470845015","volume-title":"Encyclopedia of Computational Chemistry","author":"Schleyer","year":"1998"},{"key":"2023062701013571500_c56a","doi-asserted-by":"publisher","first-page":"2395","DOI":"10.1103\/PhysRevA.26.2395","volume":"26","year":"1982","journal-title":"Phys. Rev. A"},{"key":"2023062701013571500_c56b","doi-asserted-by":"publisher","first-page":"2140","DOI":"10.1103\/PhysRevA.53.2140","volume":"53","year":"1996","journal-title":"Phys. Rev. A"},{"key":"2023062701013571500_c57","doi-asserted-by":"publisher","first-page":"4647","DOI":"10.1103\/PhysRevA.43.4647","volume":"43","year":"1991","journal-title":"Phys. Rev. A"},{"key":"2023062701013571500_c58","doi-asserted-by":"publisher","first-page":"9982","DOI":"10.1063\/1.480352","volume":"111","year":"1999","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c59","doi-asserted-by":"publisher","first-page":"11449","DOI":"10.1063\/1.1752875","volume":"120","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c60","year":"2004"},{"key":"2023062701013571500_c61","doi-asserted-by":"crossref","DOI":"10.1142\/1020","volume-title":"Electronic Structure of Atoms, Molecules and Solids","author":"Canuto","year":"1990"},{"key":"2023062701013571500_c62","volume-title":"Matrix Computations","year":"1989"},{"key":"2023062701013571500_c63","doi-asserted-by":"publisher","first-page":"6195","DOI":"10.1063\/1.457438","volume":"91","year":"1989","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c64","doi-asserted-by":"publisher","first-page":"3130","DOI":"10.1063\/1.1768932","volume":"121","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c65","year":"2010"},{"key":"2023062701013571500_c66","doi-asserted-by":"publisher","first-page":"1007","DOI":"10.1063\/1.456153","volume":"90","year":"1989","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c67","doi-asserted-by":"publisher","first-page":"2223","DOI":"10.1088\/0953-4075\/22\/14\/007","volume":"22","year":"1989","journal-title":"J. Phys. B"},{"key":"2023062701013571500_c68","doi-asserted-by":"publisher","first-page":"97","DOI":"10.1016\/0021-9991(75)90065-0","volume":"17","year":"1975","journal-title":"J. Comput. Phys."},{"key":"2023062701013571500_c69"},{"key":"2023062701013571500_c70","doi-asserted-by":"publisher","first-page":"4835","DOI":"10.1063\/1.434688","volume":"67","year":"1977","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c71","doi-asserted-by":"publisher","first-page":"197","DOI":"10.1016\/S0301-0104(97)00209-7","volume":"222","year":"1997","journal-title":"Chem. Phys."},{"key":"2023062701013571500_c72","doi-asserted-by":"publisher","first-page":"035001","DOI":"10.1088\/0953-4075\/43\/3\/035001","volume":"43","year":"2010","journal-title":"J. Phys. B"},{"key":"2023062701013571500_c73","doi-asserted-by":"publisher","first-page":"681","DOI":"10.1103\/PhysRev.128.681","volume":"128","year":"1962","journal-title":"Phys. Rev."},{"key":"2023062701013571500_c74","doi-asserted-by":"publisher","first-page":"3218","DOI":"10.1039\/b602019d","volume":"8","year":"2006","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2023062701013571500_c75","doi-asserted-by":"publisher","first-page":"2611","DOI":"10.1063\/1.458900","volume":"93","year":"1990","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c76","doi-asserted-by":"publisher","first-page":"7990","DOI":"10.1063\/1.470217","volume":"103","year":"1995","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c77","doi-asserted-by":"publisher","first-page":"10074","DOI":"10.1063\/1.469910","volume":"103","year":"1995","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c78","doi-asserted-by":"publisher","first-page":"1311","DOI":"10.1063\/1.471997","volume":"105","year":"1996","journal-title":"J. Chem. Phys."},{"key":"2023062701013571500_c79","doi-asserted-by":"publisher","first-page":"431","DOI":"10.1103\/PhysRevLett.84.431","volume":"84","year":"2000","journal-title":"Phys. Rev. Lett."}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/1.3558739\/13306553\/094107_1_online.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/1.3558739\/13306553\/094107_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,4,4]],"date-time":"2024-04-04T15:39:06Z","timestamp":1712245146000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/134\/9\/094107\/211899\/Ab-initio-interatomic-decay-widths-of-excited"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2011,3,3]]},"references-count":81,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2011,3,7]]}},"URL":"https:\/\/doi.org\/10.1063\/1.3558739","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2011,3,7]]},"published":{"date-parts":[[2011,3,3]]},"article-number":"094107"}}