{"id":149,"date":"2020-03-17T12:40:53","date_gmt":"2020-03-17T11:40:53","guid":{"rendered":"http:\/\/us.edu.pl\/instytut\/ich\/?page_id=149"},"modified":"2025-05-23T12:44:04","modified_gmt":"2025-05-23T10:44:04","slug":"badania-nad-korelacja-elektronowa","status":"publish","type":"page","link":"https:\/\/us.edu.pl\/instytut\/ich\/dzialalnosc-naukowa\/zespoly-badawcze\/badania-nad-korelacja-elektronowa\/","title":{"rendered":"Badania nad Korelacj\u0105 Elektronow\u0105"},"content":{"rendered":"<p>[vc_row][vc_column][vc_column_text][\/vc_column_text][\/vc_column][\/vc_row][vc_row][vc_column][vc_column_text][\/vc_column_text][\/vc_column][\/vc_row][vc_row][vc_column]\r\n                <div class=\"text-modules\">\r\n                    <div class=\"container\">\r\n                        <h3 class=\"page-title text__title\">Badania nad Korelacj\u0105 Elektronow\u0105<\/h3>\r\n                        <div class=\"text-modules__content\"><p>Lider zespo\u0142u: <a href=\".\/monika-musial\/\">prof. dr hab. Monika Musia\u0142<\/a><\/p>\n<p>Sk\u0142ad zespo\u0142u: <a href=\"https:\/\/ab.us.edu.pl\/emp?id=13962\" target=\"_blank\" rel=\"noopener noreferrer\">prof. dr hab. Stanis\u0142aw Kucharski<\/a> (<a href=\"https:\/\/www.scopus.com\/authid\/detail.uri?authorId=56256824700\" target=\"_blank\" rel=\"noopener noreferrer\">Scopus<\/a>, <a href=\"https:\/\/orcid.org\/0000-0002-6154-3880\" target=\"_blank\" rel=\"noopener noreferrer\">ORCID<\/a>)<\/p>\n<hr \/>\n<p>Tematyka bada\u0144 zespo\u0142u:<\/p>\n<p>Tworzenie (w ramach teorii sprz\u0119\u017conych klaster\u00f3w) nowych metod i nowych program\u00f3w komputerowych pozwalaj\u0105cych na nieosi\u0105galn\u0105 wcze\u015bniej dok\u0142adno\u015b\u0107 przy wyznaczaniu krzywych energii potencjalnej oraz w badaniach uk\u0142ad\u00f3w otwartopow\u0142okowych, rodnik\u00f3w oraz jon\u00f3w dodatnich i ujemnych.<br \/>\nCechami wyr\u00f3\u017cniaj\u0105cymi nowe metody s\u0105 uwzgl\u0119dnienie efekt\u00f3w korelacji elektronowej na wysokim poziomie oraz charakterystyka stan\u00f3w otwartopow\u0142okowych na podstawie zamkni\u0119topow\u0142okowej funkcji referencyjnej, tak\u017ce przy opisie dysocjacji wi\u0105zania. Pierwsza z nich warunkuje otrzymywanie wynik\u00f3w o wysokiej precyzji, druga umo\u017cliwia bezproblemowe uzyskiwanie iteracyjnych rozwi\u0105za\u0144 nawet dla bardzo niestandardowych geometrii moleku\u0142.<\/p>\n<p>Dok\u0142adna znajomo\u015b\u0107 krzywych energii potencjalnej jest nieodzowna przy projektowaniu syntez moleku\u0142 w ultraniskich temperaturach, jednego z wa\u017cniejszych temat\u00f3w badawczych ostatniej dekady. Zakres zastosowa\u0144 tych bada\u0144 jest szeroki, obejmuj\u0105cy m.in. superdok\u0142adne wyznaczanie fundamentalnych sta\u0142ych, komputery kwantowe, etc.<\/p>\n<hr \/>\n<p>Projekty:<\/p>\n<ul>\n<li>Projekt NCN Opus: 2013\/\/11\/\/B\/\/ST4\/\/02191 (2013-2017) Nowe modele teorii sprz\u0119\u017conych klaster\u00f3w uwzgl\u0119dniaj\u0105ce efekty relatywistyczne w\u00a0 zastosowaniu do badania krzywych energii potencjalnej (kierownik: Prof. Monika Musia\u0142)<\/li>\n<li>Projekt NCN Opus:2011\/\/01\/\/B\/\/ST4\/\/06503 (2011-2013) Nowe metody przydatne w dysocjacji wi\u0105zania pojedynczego oparte na teorii sprz\u0119\u017conych klaster\u00f3w (kierownik: Prof. Monika Musia\u0142)<\/li>\n<li>Grant w\u0142asny MNiSW: N N204 090938 (2010-2012) Wy\u017csze sektory w wieloreferencyjnej teorii sprz\u0119\u017conych klaster\u00f3w opartej na przestzreni Focka (kierownik: Prof. Monika Musia\u0142)<\/li>\n<li>Grant habilitacyjny MNiSW: N N204 218934 Sp\u00f3jne wzbudzenia trzykrotne w wieloreferencyjnej metodzie sprz\u0119\u017conych klaster\u00f3w w przestrzeni Focka w uj\u0119ciu hamiltonianu po\u015bredniego,\u00a0 (2008-2009) (kierownik: Prof. Monika Musia\u0142)<\/li>\n<li>Grant KBN: 4 T09A 031 24 (2003-2005) Stany wzbudzone i zjonizowane uk\u0142ad\u00f3w molekularnych w oparciu o metod\u0119 sprz\u0119\u017conych klaster\u00f3w z uwzgl\u0119dnieniem sp\u00f3jnych wzbudze\u0144 potr\u00f3jnych i wy\u017cszych (g\u0142\u00f3wny wykonawca: Prof. Monika Musia\u0142)<\/li>\n<li>Grant KBN: 3 T09A 087 18 (2000-2001) Superdok\u0142adne obliczenia poprawek korelacyjnych do energii i w\u0142asno\u015bci molekularnych dla \u015brednich i du\u017cych baz funkcyjnych w oparciu o metod\u0119 sprz\u0119\u017conych klaster\u00f3w (g\u0142\u00f3wny wykonawca: Prof. Monika Musia\u0142)<\/li>\n<\/ul>\n<hr \/>\n<p>Wsp\u00f3\u0142praca:<\/p>\n<ul>\n<li>Prof. Rodney J. Bartlett, Dr Ajith Perera, Quantum Theory Project (QTP), University of Florida, Gainesville, USA<\/li>\n<li>Prof. Piotr Piecuch, Michigan State University, East Lansing, Michigan, USA<\/li>\n<li>Prof. Robert Moszy\u0144ski, dr Micha\u0142 Lesiuk, Wydzia\u0142 Chemii, Uniwersytet Warszawski<\/li>\n<li>Prof. Leszek Meissner, Instytut Fizyki, Uniwersytet Miko\u0142aja Kopernika w Toruniu<\/li>\n<li>Prof. W\u0142odzimierz Jastrz\u0119bski, Instytut Fizyki Polskiej Akademii Nauk, Warszawa<\/li>\n<\/ul>\n<hr \/>\n<p>Wybrane publikacje:<\/p>\n<ul>\n<li>M. Musia\u0142, S. A. Kucharski, Multireference Fock Space Coupled Cluster Method for the (3,0) Sector, J. <em>Phys. Chem. \u00a0A<\/em> <strong>128<\/strong> (2024)\u00a0 9670-9681<\/li>\n<li>G. Skrzy\u0144ski,\u00a0 M. Musia\u0142, Fock Space Coupled-Cluster Method for the Ground and Excited States of the NaMg<sup>+<\/sup> Molecular Cation, <em>\u00a0J. Phys. Chem. A<\/em><strong> 128<\/strong> (2024) 6972-6980<\/li>\n<li>M. Musia\u0142,\u00a0 S. A. Kucharski, Advanced models of coupled cluster theory for the ground, excited and ionized states, <em>Adv. Quantum Chem.: Polish Quantum Chemistry from Ko\u0142os to Now,<\/em> <strong>87<\/strong> (2023) 73-113<\/li>\n<li>D. Bokhan, A. S. Bednyakov, M. Musia\u0142,\u00a0 A. Perera, D. N. Trubnikov, Explicitly correlated Fock-space coupled-cluster singles and doubles method for (1,1) (0,2), and (2,0) sectors<em>, J. Chem. Phys.,<\/em> <strong>155<\/strong> \u00a0(2021) 014107&#8211;1-14<\/li>\n<li>M. Musia\u0142,\u00a0 S. A. Kucharski, A. Bewicz, P. Skupin, Electronic states of NaLi molecule: Benchmark results with Fock space coupled cluster approach<em>, J. Chem. Phys.,<\/em> <strong>154<\/strong>\u00a0 (2021) 054109&#8211;1-14<\/li>\n<li>M. Lesiuk, M. Musia\u0142, R. Moszynski, Potential-energy curve for the a3\u03a3+u state of a lithium dimer with Slater-type orbitals, Phys. Rev. A 102 (2020) 062806&#8211;1-11<\/li>\n<li>L. Meissner, M. Musia\u0142, S. A. Kucharski, Extension of the Fock-space coupled-cluster method with singles and doubles to the three-valence sector, J. Chem. Phys. 153 (2020) 114115&#8211;1-12<\/li>\n<li>M. Musia\u0142, L. Meissner, J. Cembrzy\u0144ska, The intermediate Hamiltonian Fock-space coupled-cluster method with approximate evaluation of the three-body effects, J. Chem. Phys. 151 (2019) 184102&#8211;1-17<\/li>\n<li>M. Lesiuk, M. Przybytek, J. G. Balcerzak, M. Musia\u0142, R. Moszynski, Ab initio Potential Energy Curves for the Ground State of Beryllium Dimer, J. Chem. Treory Comput. 15 (2019) 2470-2480<\/li>\n<li>P. Skupin, M. Musia\u0142, S. A. Kucharski, Potential energy curves for the Low-Lying Electronic States of K2+ from ab initio Calculations with All Electrons Correlated, J. Phys. Chem. A 121 (2017) 1480-1486<\/li>\n<li>M. Musia\u0142, \u0141. Lupa, S. A. Kucharski, Equation-of-motion coupled cluster method for the description of the high spin excited states, J. Chem. Phys. 144 (2016) 154105-1&#8211;9<\/li>\n<li>M. Lesiuk, M. Przybytek, M. Musia\u0142, B. Jeziorski, R. Moszynski, Reexamination of the Calculation of two-centre, two-electron integrals over Slater-type orbitals revised. III. Case study of the beryllium dimer, Phys. Rev. A 91 (2015) 012510\u20141-12<\/li>\n<li>T. Grining, M. Tomza, M. Lesiuk, M. Przybytek, M. Musia\u0142, R. Moszynski, M. Lewenstein, P. Massignan, Crossover between few and many fermions in a harmonic trap, Phys. Rev. A 92 (2015) 061601&#8211;1-6<\/li>\n<li>T. Grining, M. Tomza, M. Lesiuk, M. Przybytek, M. Musia\u0142, M. Lewenstein, P. Massignan, R. Moszynski, Many interacting fermions in a one-dimensional harmonic trap: a quantum-chemical treatment, New J. Phys. 17 (2015) 115001&#8211;1-23<\/li>\n<li>M. Musia\u0142, S. A. Kucharski, First principle calculations of the potential energy curves for electronic states of the lithium dimer, J. Chem. Theory Comput. 10 (2014) 1200-1211<\/li>\n<li>M. Musia\u0142, \u0141. Lupa, S. A. Kucharski, Equation-of-motion coupled cluster double electron attachment method for high spin calculations, J. Chem. Phys. 140 (2014) 114107-1\u20147<\/li>\n<li>M. Musia\u0142, M. Olsz\u00f3wka, D. I. Lyakh, R. J. Bartlett, Equation-of-motion coupled cluster for the triple electron attached states: TEA-EOM-CC, J. Chem. Phys. 137 (2012) 174102-1&#8211;9<\/li>\n<li>M. Tomza, M. H. Goerz, M. Musia\u0142, R. Moszynski, Ch. P. Koch, Optimized production of ultracold ground-state molecules: Stabilization employing potentials with ion-pair character and strong spin-orbit coupling, Phys. Rev. A 86 (2012) 043424-1&#8211;13<\/li>\n<li>M. Musia\u0142, Multi-reference Fock space coupled-cluster method in standard and intermediate Hamiltonian formulation for the (2,0) sector, J. Chem. Phys. 136 (2012) 134111-1\u201415<\/li>\n<li>D. Lyakh, M. Musia\u0142, V. Lotrich, R. J. Bartlett, Multireference nature of chemistry: the coupled-cluster view, Chem. Rev. 112 (2012) 182-243<\/li>\n<li>M. Musia\u0142, S. A. Kucharski , R. J. Bartlett, Multi-reference double electron attatched coupled cluster method with full inclusion of the connected triple excitations: MR-DA-CCSDT, J. Chem. Theory Comput 7 (2011) 3088-3096<\/li>\n<li>M. Musia\u0142, R. J. Bartlett, Multi-reference Fock space coupled-cluster method in the intermediate Hamiltonian formulation for potential energy surfaces, J. Chem. Phys. 135 (2011) 044121-1\u20148<\/li>\n<li>M. Musia\u0142, A. Perera, R. J. Bartlett, Multireference coupled-cluster theory: the easy way, J. Chem. Phys. 134 (2011) 114108-1\u201410<\/li>\n<li>M. Musia\u0142, R. J. Bartlett, Charge-transfer separability and size-extensivity in the equation-of-motion coupled cluster method: EOM-CCx, J. Chem. Phys. 134 (2011) 034106-1\u201412<\/li>\n<li>M. Musia\u0142, R. J. Bartlett, Improving upon CCSD(TQf) for potential energy surfaces: \u039bCCSD(TQf) models, J. Chem. Phys. 133 (2010) 104102-1\u20147<\/li>\n<li>M. Musia\u0142, Efficient realization of the Fock-space coupled-cluster method with connected triple excitations, Chem. Phys. Lett. 470 (2009) 358-362<\/li>\n<li>M. Musia\u0142, R. J. Bartlett, Spin-free Intermediate Hamiltonian Fock-space coupled-cluster theory with full inclusion of triple excitations for RHF based triplet states, J. Chem. Phys. 129 (2008), 244111-1&#8211;6<\/li>\n<li>M. Musia\u0142, R. J. Bartlett, Multireference Fock-space coupled-cluster and Equation-of-Motion coupled-cluster theories: the detailed interconnections, J. Chem. Phys. 129 (2008) 134105-1&#8211;12<\/li>\n<li>M. Musia\u0142, R. J. Bartlett,Intermediate Hamiltonian Fock-space multireference coupled-cluster method with full triples for calculation of excitation energies, J. Chem. Phys. 129 (2008) 044101-1&#8211;10<\/li>\n<li>R. J. Bartlett, M. Musia\u0142, Coupled-Cluster theory in Quantum Chemistry, Rev. Mod. Phys. 79 (2007) 291-352<\/li>\n<li>M. Musia\u0142, R. J. Bartlett, Addition by Subtraction in Coupled Cluster Theory II. Equation-of-motion coupled cluster method for excited, ionized and electron-attached states based on nCC ground state wave function, J. Chem. Phys. 127 (2007) 024106-1&#8211;9<\/li>\n<li>R. M. Olson, S. Varganov, M. S. Gordon, H. Metiu, S. Chretien, P. Piecuch, K. Kowalski, S. A. Kucharski, M. Musia\u0142, Where Does the Planar-to-Nonplanar Turnover Occur in Small Gold Clusters?, J. Amer. Chem. Soc. 127 (2005) 1049-1052<\/li>\n<li>M. Musia\u0142, R. J. Bartlett, Fock space multireference coupled cluster method with full inclusion of connected triples for excitation energies, J. Chem. Phys. 121 (2004) 1670-1675<\/li>\n<li>M. Musia\u0142, R. J. Bartlett, Equation-of-motion coupled cluster method with full inclusion of the connected triple excitations for electron attached states: EA-EOM-CCSDT, J. Chem. Phys. 119 (2003) 1901-1908<\/li>\n<li>M. Musia\u0142, S. A. Kucharski, R. J. Bartlett, Equation-of-motion coupled cluster method with full inclusion of the connected triple excitations for ionized states: IP-EOM-CCSDT, J. Chem. Phys. 118 (2003) 1128-1136<\/li>\n<li>M. Musia\u0142, S. A. Kucharski, R. J. Bartlett, Formulation and Implementation of the Full Coupled Cluster Method through Pentuple Excitations, J. Chem. Phys. 116 (2002) 4382-4388<\/li>\n<li>P. Piecuch, S. A. Kucharski, K. Kowalski, M. Musia\u0142, Efficient computer implementation of the renormalized coupled cluster methods. The R-CCSD[T], R-CCSD(T), CR-CCSD[T] and CR-CCSD(T) approaches, Comp. Phys. Com. 149 (2002) 71-96<\/li>\n<li>S. A. Kucharski, M. W\u0142och, M. Musia\u0142, R. J. Bartlett, Coupled-cluster theory for excited electronic states: the full equation-of-motion coupled cluster single, double, and triple excitation method, J. Chem. Phys. 115 (2001), 8263-8266<\/li>\n<li>M. Musia\u0142, S. A. Kucharski, R. J. Bartlett, T5 operator in coupled cluster calculations, Chem. Phys. Lett. 320 (2000) 542-548<\/li>\n<\/ul>\n<hr \/>\n<p>\n<\/div>\r\n                    <\/div>\r\n                <\/div>[\/vc_column][\/vc_row][vc_row][vc_column][vc_column_text][\/vc_column_text][\/vc_column][\/vc_row][vc_row][vc_column][vc_column_text][\/vc_column_text][\/vc_column][\/vc_row]<\/p>","protected":false},"excerpt":{"rendered":"<p>[vc_row][vc_column][vc_column_text][\/vc_column_text][\/vc_column][\/vc_row][vc_row][vc_column][vc_column_text][\/vc_column_text][\/vc_column][\/vc_row][vc_row][vc_column][\/vc_column][\/vc_row][vc_row][vc_column][vc_column_text][\/vc_column_text][\/vc_column][\/vc_row][vc_row][vc_column][vc_column_text][\/vc_column_text][\/vc_column][\/vc_row] [&#8230;]<\/p>\n<p><a class=\"btn btn-secondary understrap-read-more-link\" href=\"https:\/\/us.edu.pl\/instytut\/ich\/dzialalnosc-naukowa\/zespoly-badawcze\/badania-nad-korelacja-elektronowa\/\">Read More&#8230;<\/a><\/p>\n","protected":false},"author":99,"featured_media":0,"parent":126,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_expiration-date-status":"","_expiration-date":0,"_expiration-date-type":"","_expiration-date-categories":[],"_expiration-date-options":[]},"acf":[],"_links":{"self":[{"href":"https:\/\/us.edu.pl\/instytut\/ich\/wp-json\/wp\/v2\/pages\/149"}],"collection":[{"href":"https:\/\/us.edu.pl\/instytut\/ich\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/us.edu.pl\/instytut\/ich\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/us.edu.pl\/instytut\/ich\/wp-json\/wp\/v2\/users\/99"}],"replies":[{"embeddable":true,"href":"https:\/\/us.edu.pl\/instytut\/ich\/wp-json\/wp\/v2\/comments?post=149"}],"version-history":[{"count":10,"href":"https:\/\/us.edu.pl\/instytut\/ich\/wp-json\/wp\/v2\/pages\/149\/revisions"}],"predecessor-version":[{"id":3462,"href":"https:\/\/us.edu.pl\/instytut\/ich\/wp-json\/wp\/v2\/pages\/149\/revisions\/3462"}],"up":[{"embeddable":true,"href":"https:\/\/us.edu.pl\/instytut\/ich\/wp-json\/wp\/v2\/pages\/126"}],"wp:attachment":[{"href":"https:\/\/us.edu.pl\/instytut\/ich\/wp-json\/wp\/v2\/media?parent=149"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}